From mikiya.fujii ＠ gmail.com Tue Oct 2 09:37:34 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Tue, 2 Oct 2012 09:37:34 +0900 Subject: [Molds-dev] [tips c++]Custom deleters with smart pointers Message-ID: http://learningcppisfun.blogspot.jp/2007/05/custom-deleters-with-smart-pointers.html From noreply ＠ sourceforge.jp Tue Oct 2 14:41:33 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 02 Oct 2012 14:41:33 +0900 Subject: [Molds-dev] [molds] #28791: Semiclassical method (NASCO) Message-ID: <1349156493.137731.17264.nullmailer@sourceforge.jp> #28791: Semiclassical method (NASCO) Open Date: 2012-06-19 17:58 Last Update: 2012-10-02 14:41 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28791 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28791 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-02 14:41 Update by: mikiya_fujii * 担当者 Update from (未割り当て) to mikiya_fujii. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical method (NASCO) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28791 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28791 From noreply ＠ sourceforge.jp Tue Oct 2 22:21:33 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 02 Oct 2012 22:21:33 +0900 Subject: [Molds-dev] [molds] #29723: const GetForce Message-ID: <1349184093.007583.32074.nullmailer@sourceforge.jp> #29723: const GetForce Open Date: 2012-10-02 22:21 Last Update: 2012-10-02 22:21 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29723 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29723 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-02 22:21 Update by: mikiya_fujii * New Ticket "const GetForce" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: パッチ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: ElectronicStructure::GetForce should be "const" such that {{{ virtual double const* const* GetForce(int elecState) = 0; virtual double const* const* const* GetForce(const std::vector& elecStates) = 0; }}} -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29723 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29723 From noreply ＠ sourceforge.jp Tue Oct 2 22:36:24 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 02 Oct 2012 22:36:24 +0900 Subject: [Molds-dev] [molds] #28792: Semiclassical method (NAHKO) Message-ID: <1349184984.707058.21677.nullmailer@sourceforge.jp> #28792: Semiclassical method (NAHKO) Open Date: 2012-06-19 17:59 Last Update: 2012-10-02 22:36 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28792 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28792 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-02 22:36 Update by: mikiya_fujii * Details Updated * Summary Updated --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical method (NAHKO) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28792 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28792 From noreply ＠ sourceforge.jp Fri Oct 5 21:30:56 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 05 Oct 2012 21:30:56 +0900 Subject: [Molds-dev] [molds] #27114: Error handling AtomFactory Message-ID: <1349440256.988538.19012.nullmailer@sourceforge.jp> #27114: Error handling AtomFactory Open Date: 2012-01-12 19:56 Last Update: 2012-10-05 21:30 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27114 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27114 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-05 21:30 Update by: mikiya_fujii * Ticket Close date set to 2012-10-05 21:30 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 動いてるけど?. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: 完了 Priority: 4 MileStone: ver0.2 Component: (未割り当て) Severity: 4 Resolution: 動いてるけど? --------------------------------------------------------------------- Ticket details: Error for not enable atom is needed. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27114 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27114 From noreply ＠ sourceforge.jp Sat Oct 6 00:31:49 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 00:31:49 +0900 Subject: [Molds-dev] [molds] #29755: rename InputParser::AddInputTermsFromStdRedirect & AddInputTermsFromFile Message-ID: <1349451109.691294.14830.nullmailer@sourceforge.jp> #29755: rename InputParser::AddInputTermsFromStdRedirect & AddInputTermsFromFile Open Date: 2012-10-06 00:31 Last Update: 2012-10-06 00:31 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29755 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29755 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 00:31 Update by: okymmolds * New Ticket "rename InputParser::AddInputTermsFromStdRedirect & AddInputTermsFromFile" created --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: okymmolds Type: パッチ Status: オープン Priority: 3 MileStone: ver0.2 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: rename InputParser::AddInputTermsFromStdRedirect & AddInputTermsFromFile to rename InputParser::StoreInputTermsFromRedirect & StoreInputTermsFromFile -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29755 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29755 From noreply ＠ sourceforge.jp Sat Oct 6 00:34:37 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 00:34:37 +0900 Subject: [Molds-dev] [molds] #29755: rename InputParser::AddInputTermsFromStdRedirect & AddInputTermsFromFile Message-ID: <1349451277.615725.17172.nullmailer@sourceforge.jp> #29755: rename InputParser::AddInputTermsFromStdRedirect & AddInputTermsFromFile Open Date: 2012-10-06 00:31 Last Update: 2012-10-06 00:34 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29755 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29755 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 00:34 Update by: okymmolds * Ticket Close date set to 2012-10-06 00:34 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: completed at rev.1046 --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: okymmolds Type: パッチ Status: 完了 Priority: 3 MileStone: ver0.2 Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: rename InputParser::AddInputTermsFromStdRedirect & AddInputTermsFromFile to rename InputParser::StoreInputTermsFromRedirect & StoreInputTermsFromFile -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29755 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29755 From noreply ＠ sourceforge.jp Sat Oct 6 00:37:06 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 00:37:06 +0900 Subject: [Molds-dev] [molds] #28787: FMO Message-ID: <1349451426.940022.2539.nullmailer@sourceforge.jp> #28787: FMO Open Date: 2012-06-19 17:55 Last Update: 2012-10-06 00:37 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28787 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28787 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 00:37 Update by: okymmolds * 担当者 Update from (未割り当て) to okymmolds. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: okymmolds Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: FMO for molecular aggregates. Each fragment is calculated on a node, then each fragment communicates to neighbors with MPI so as to calculate MOs of the molecular aggregates. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28787 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28787 From noreply ＠ sourceforge.jp Sat Oct 6 03:35:41 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 03:35:41 +0900 Subject: [Molds-dev] [molds] #29761: Inputfile is not find or 0 bite Message-ID: <1349462141.136353.8337.nullmailer@sourceforge.jp> #29761: Inputfile is not find or 0 bite Open Date: 2012-10-06 03:35 Last Update: 2012-10-06 03:35 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 03:35 Update by: mikiya_fujii * New Ticket "Inputfile is not find or 0 bite" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: okymmolds Type: バグ Status: オープン Priority: 3 MileStone: ver0.2 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: When an inputfile is not find or 0 bite, MolDS ends with segmentation fault. Three patterns written below should be fixed. (1) Input file "hoge.in" does not exist: ./MolDS.out hoge.in ->segmentation fault (2) Input file "foo.in" is 0 bite: ./MolDS.out foo.in ->segmentation fault (3) Input file "foo.in" is 0 bite: ./MolDS.out < foo.in ->segmentation fault -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 From noreply ＠ sourceforge.jp Sat Oct 6 03:40:56 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 03:40:56 +0900 Subject: [Molds-dev] [molds] #28921: velocity scaling in MD Message-ID: <1349462456.421271.27685.nullmailer@sourceforge.jp> #28921: velocity scaling in MD Open Date: 2012-07-06 02:29 Last Update: 2012-10-06 03:40 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28921 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28921 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 03:40 Update by: mikiya_fujii * 担当者 Update from (未割り当て) to okymmolds. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: okymmolds Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: velocity scaling in MD -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28921 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28921 From noreply ＠ sourceforge.jp Sat Oct 6 16:24:13 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 16:24:13 +0900 Subject: [Molds-dev] [molds] #29761: Inputfile is not find or 0 bite Message-ID: <1349508253.569215.9385.nullmailer@sourceforge.jp> #29761: Inputfile is not find or 0 bite Open Date: 2012-10-06 03:35 Last Update: 2012-10-06 16:24 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 16:24 Update by: okymmolds Comment: Fix segmentation fault (1) at rev.1048. Detail: Add error handling, 'ifs.fail' in InputParser::StoreInputTermsFromFile. This ticket is not completed. The reason why segmentation fault (2) and (3) are not completed. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: okymmolds Type: バグ Status: オープン Priority: 3 MileStone: ver0.2 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: When an inputfile is not find or 0 bite, MolDS ends with segmentation fault. Three patterns written below should be fixed. (1) Input file "hoge.in" does not exist: ./MolDS.out hoge.in ->segmentation fault (2) Input file "foo.in" is 0 bite: ./MolDS.out foo.in ->segmentation fault (3) Input file "foo.in" is 0 bite: ./MolDS.out < foo.in ->segmentation fault -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 From noreply ＠ sourceforge.jp Sat Oct 6 17:06:24 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 17:06:24 +0900 Subject: [Molds-dev] [molds] #29764: Segmentation fault in g++ for Mndo.cpp in Rev. 1049 Message-ID: <1349510784.230796.19280.nullmailer@sourceforge.jp> #29764: Segmentation fault in g++ for Mndo.cpp in Rev. 1049 Open Date: 2012-10-06 17:06 Last Update: 2012-10-06 17:06 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29764 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 17:06 Update by: mikiya_fujii * New Ticket "Segmentation fault in g++ for Mndo.cpp in Rev. 1049" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: オープン Priority: 6 MileStone: ver0.2 Component: (未割り当て) Severity: 6 Resolution: なし --------------------------------------------------------------------- Ticket details: This is not a bug in MolDS and ia a bug in g++. For Mndo.cpp in Rev. 1049: {{{ g++ -I/usr/local/boost1.48.0/include/ -I/usr/local/openblas0.1.1/include/ -o obj/Mndo.o mndo/Mndo.cpp -O0 -fopenmp -c mndo/Mndo.cpp: In function ‘void _ZNK10MolDS_mndo4Mndo14CalcMatrixCPHFEPPdRKSt6vectorINS0_11MoIndexPairESaIS4_EES8_.omp_fn.4(void*)’: mndo/Mndo.cpp:2866: internal compiler error: Segmentation fault Please submit a full bug report, with preprocessed source if appropriate. See for instructions. make: *** [obj/Mndo.o] Error 1 }}} -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29764 From noreply ＠ sourceforge.jp Sat Oct 6 17:31:15 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 17:31:15 +0900 Subject: [Molds-dev] [molds] #29764: Segmentation fault in g++ for Mndo.cpp in Rev. 1049 Message-ID: <1349512275.187883.1337.nullmailer@sourceforge.jp> #29764: Segmentation fault in g++ for Mndo.cpp in Rev. 1049 Open Date: 2012-10-06 17:06 Last Update: 2012-10-06 17:31 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29764 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 17:31 Update by: mikiya_fujii * Ticket Close date set to 2012-10-06 17:31 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: completed at r1050. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: 完了 Priority: 6 MileStone: ver0.2 Component: (未割り当て) Severity: 6 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: This is not a bug in MolDS and ia a bug in g++. For Mndo.cpp in Rev. 1049: {{{ g++ -I/usr/local/boost1.48.0/include/ -I/usr/local/openblas0.1.1/include/ -o obj/Mndo.o mndo/Mndo.cpp -O0 -fopenmp -c mndo/Mndo.cpp: In function ‘void _ZNK10MolDS_mndo4Mndo14CalcMatrixCPHFEPPdRKSt6vectorINS0_11MoIndexPairESaIS4_EES8_.omp_fn.4(void*)’: mndo/Mndo.cpp:2866: internal compiler error: Segmentation fault Please submit a full bug report, with preprocessed source if appropriate. See for instructions. make: *** [obj/Mndo.o] Error 1 }}} -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29764 From noreply ＠ sourceforge.jp Sat Oct 6 18:16:38 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 06 Oct 2012 18:16:38 +0900 Subject: [Molds-dev] [molds] #29765: abort by using a input file constructed from arbitrary characters Message-ID: <1349514998.906424.29758.nullmailer@sourceforge.jp> #29765: abort by using a input file constructed from arbitrary characters Open Date: 2012-10-06 18:16 Last Update: 2012-10-06 18:16 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29765 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29765 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-06 18:16 Update by: okymmolds * New Ticket "abort by using a input file constructed from arbitrary characters" created --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: バグ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: When MolDS.out is executed with a input file of which the contents are constructed from arbitrary characters (For example aa), the process aborts with the following messages: >>>>> Welcome to the MolDS world at 2012/10/6(Sat.) 18:3:26 <<<<< ********** START: Parse input ********** Total number of atoms: 0 Total number of valence AOs: 0 Total number of valence electrons: 0 | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Mass: -nan -nan -nan -nan -nan -nan | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Core: -nan -nan -nan -nan -nan -nan SCF conditions: Max iterations: 100 RMS density: 1.000000e-08 Damping threshold: 1.000000e+00 Damping weight: 8.000000e-01 DIIS number of error vectors: 5 DIIS starting error: 1.000000e-02 DIIS ending error: 1.000000e-08 van der Waals (vdW) correction: no Memory conditions: Heap limit: 2.560000e+02[MB] Input terms: aa | ********** DONE: Parse input *********** ********** START: CNDO/2-SCF ********** *** glibc detected *** ./MolDS.out: free(): invalid pointer: 0x00007fcf33737e98 *** ======= Backtrace: ========= /lib/libc.so.6(+0x77806)[0x7fcf33430806] /lib/libc.so.6(cfree+0x73)[0x7fcf334370d3] ./MolDS.out[0x436ddf] ./MolDS.out[0x4a6f82] ./MolDS.out[0x471c4f] ./MolDS.out[0x530fbf] ./MolDS.out[0x530aea] ./MolDS.out[0x406464] /lib/libc.so.6(__libc_start_main+0xfd)[0x7fcf333d7c4d] ./MolDS.out[0x405b69] ======= Memory map: ======== 00400000-005dd000 r-xp 00000000 08:01 403396 /home/okuyama/work/molds/trunk/src/MolDS.out 007dd000-007eb000 rw-p 001dd000 08:01 403396 /home/okuyama/work/molds/trunk/src/MolDS.out 0212d000-0214e000 rw-p 00000000 00:00 0 [heap] 7fcf2c000000-7fcf2c021000 rw-p 00000000 00:00 0 7fcf2c021000-7fcf30000000 ---p 00000000 00:00 0 7fcf32fb5000-7fcf331b5000 rw-p 00000000 00:00 0 7fcf331b5000-7fcf331b7000 r-xp 00000000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf331b7000-7fcf333b7000 ---p 00002000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf333b7000-7fcf333b8000 r--p 00002000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf333b8000-7fcf333b9000 rw-p 00003000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf333b9000-7fcf33533000 r-xp 00000000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33533000-7fcf33732000 ---p 0017a000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33732000-7fcf33736000 r--p 00179000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33736000-7fcf33737000 rw-p 0017d000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33737000-7fcf3373c000 rw-p 00000000 00:00 0 7fcf3373c000-7fcf33752000 r-xp 00000000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33752000-7fcf33951000 ---p 00016000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33951000-7fcf33952000 r--p 00015000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33952000-7fcf33953000 rw-p 00016000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33953000-7fcf33a49000 r-xp 00000000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33a49000-7fcf33c49000 ---p 000f6000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33c49000-7fcf33c50000 r--p 000f6000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33c50000-7fcf33c52000 rw-p 000fd000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33c52000-7fcf33c67000 rw-p 00000000 00:00 0 7fcf33c67000-7fcf33ce9000 r-xp 00000000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33ce9000-7fcf33ee8000 ---p 00082000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33ee8000-7fcf33ee9000 r--p 00081000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33ee9000-7fcf33eea000 rw-p 00082000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33eea000-7fcf33f02000 r-xp 00000000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf33f02000-7fcf34101000 ---p 00018000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf34101000-7fcf34102000 r--p 00017000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf34102000-7fcf34103000 rw-p 00018000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf34103000-7fcf34107000 rw-p 00000000 00:00 0 7fcf34107000-7fcf341d3000 r-xp 00000000 08:01 4195560 /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so 7fcf341d3000-7fcf343d2000 ---p 000cc000 08:01 4195560 /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so 7fcf343d2000-7fcf343dc000 rw-p 000cb000 08:01 4195560 /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so 7fcf343dc000-7fcf343f3000 rw-p 00000000 00:00 0 7fcf343f3000-7fcf3520a000 r-xp 00000000 08:01 4334060 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 7fcf3520a000-7fcf35409000 ---p 00e17000 08:01 4334060 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 7fcf35409000-7fcf3541d000 rw-p 00e16000 08:01 4334060 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 7fcf3541d000-7fcf3542d000 rw-p 00000000 00:00 0 7fcf3542d000-7fcf36125000 r-xp 00000000 08:01 4335992 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 7fcf36125000-7fcf36324000 ---p 00cf8000 08:01 4335992 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 7fcf36324000-7fcf3647c000 rw-p 00cf7000 08:01 4335992 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 7fcf3647c000-7fcf3647f000 rw-p 00000000 00:00 0 7fcf3647f000-7fcf36a0d000 r-xp 00000000 08:01 4335984 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 7fcf36a0d000-7fcf36c0d000 ---p 0058e000 08:01 4335984 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 7fcf36c0d000-7fcf36c1b000 rw-p 0058e000 08:01 4335984 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 7fcf36c1b000-7fcf36c20000 rw-p 00000000 00:00 0 7fcf36c20000-7fcf36c40000 r-xp 00000000 08:01 2103256 /lib/ld-2.11.1.soアボートしました -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29765 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29765 From noreply ＠ sourceforge.jp Tue Oct 9 14:40:42 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 09 Oct 2012 14:40:42 +0900 Subject: [Molds-dev] [molds] #27830: Make BlasWrapper Message-ID: <1349761242.481590.31989.nullmailer@sourceforge.jp> #27830: Make BlasWrapper Open Date: 2012-03-14 19:46 Last Update: 2012-10-09 14:40 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27830 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27830 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-09 14:40 Update by: mikiya_fujii * Ticket Close date set to 2012-10-09 14:40 * 状況 Update from オープン to 完了. Comment: Completed at rev. 1056. Wrappers for matrix*matirx (MolDS_wrappers::Blas::Dgemm) and matrix*vector(MolDS_wrappers::Blas::Dgemv) were only implemented. Two examples of simplest use are shown below. '''For matrix*matrix (MolDS_wrappers::Blas::Dgemm):''' {{{ #include"../wrappers/Blas.h" // <- change the relative path to the Blas.h // matrixC = matrixA * matrixB double** matrixA=NULL; //m*k-matrix double** matrixB=NULL; //k*n-matirx double** matrixC=NULL; //m*n-matirx int m=2; int n=3; int k=4; MallocerFreer::GetInstance()->Malloc(&matrixA,m,k); MallocerFreer::GetInstance()->Malloc(&matrixB,k,n); MallocerFreer::GetInstance()->Malloc(&matrixC,m,n); for(int i=0; iDgemm(m, n, k, matrixA, matrixB, matrixC); // <- call BLAS-wrapper MallocerFreer::GetInstance()->Free(&matrixA,m,k); MallocerFreer::GetInstance()->Free(&matrixB,k,n); MallocerFreer::GetInstance()->Free(&matrixC,m,n); }}} '''For matrix*vector (MolDS_wrappers::Blas::Dgemv):''' {{{ #include"../wrappers/Blas.h" // <- change the relative path to the Blas.h // vectorY = matrixA * vectorX double** matrixA=NULL; // m*n-matrix double* vectorX=NULL; // n-vector double* vectorY=NULL; // m-vector int m=2; int n=3; MallocerFreer::GetInstance()->Malloc(&matrixA,m,n); MallocerFreer::GetInstance()->Malloc(&vectorX,n); MallocerFreer::GetInstance()->Malloc(&vectorY,m); matrixA[0][0]=1.0; matrixA[0][1]=-2.0; matrixA[0][2]=2.4; matrixA[1][0]=10.0; matrixA[1][1]=-0.3; matrixA[1][2]=1.4; vectorX[0]=3.0; vectorX[1]=2.2; vectorX[2]=-2.3; vectorY[0]=3.0; vectorY[1]=2.2; MolDS_wrappers::Blas::GetInstance()->Dgemv(m, n, matrixA, vectorX, vectorY); // <- call BLAS-wrapper MallocerFreer::GetInstance()->Free(&matrixA,m,n); MallocerFreer::GetInstance()->Free(&vectorX,n); MallocerFreer::GetInstance()->Free(&vectorY,m); }}} --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: 完了 Priority: 7 MileStone: ver0.2 Component: (未割り当て) Severity: 7 Resolution: なし --------------------------------------------------------------------- Ticket details: Blas and BlasWrapper is important to speed up MolDS. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27830 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27830 From mikiya.fujii ＠ gmail.com Tue Oct 9 14:47:50 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Tue, 9 Oct 2012 14:47:50 +0900 Subject: [Molds-dev] BLAS-wrapper was made (ticket #27830) Message-ID: Dear MolDS developers, I made a BLAS-wrapper, MolDS_wrappers::Blas (ticket #27830). Wrappers for matrix*matirx (MolDS_wrappers::Blas::Dgemm) and matrix*vector(MolDS_wrappers::Blas::Dgemv) were only implemented. Sorry to late, anyway, please use them. Two examples of simplest use are shown below. My bext, Mikiya /*** example 1, for matrix*matrix (MolDS_wrappers::Blas::Dgemm): ***/ #include"../wrappers/Blas.h" // <- change the relative path to the Blas.h // matrixC = matrixA * matrixB double** matrixA=NULL; //m*k-matrix double** matrixB=NULL; //k*n-matirx double** matrixC=NULL; //m*n-matirx int m=2; int n=3; int k=4; MallocerFreer::GetInstance()->Malloc(&matrixA,m,k); MallocerFreer::GetInstance()->Malloc(&matrixB,k,n); MallocerFreer::GetInstance()->Malloc(&matrixC,m,n); for(int i=0; iDgemm(m, n, k, matrixA, matrixB, matrixC); // <- call BLAS-wrapper MallocerFreer::GetInstance()->Free(&matrixA,m,k); MallocerFreer::GetInstance()->Free(&matrixB,k,n); MallocerFreer::GetInstance()->Free(&matrixC,m,n); /*** example 2, for matrix*vector (MolDS_wrappers::Blas::Dgemv): ***/ #include"../wrappers/Blas.h" // <- change the relative path to the Blas.h // vectorY = matrixA * vectorX double** matrixA=NULL; // m*n-matrix double* vectorX=NULL; // n-vector double* vectorY=NULL; // m-vector int m=2; int n=3; MallocerFreer::GetInstance()->Malloc(&matrixA,m,n); MallocerFreer::GetInstance()->Malloc(&vectorX,n); MallocerFreer::GetInstance()->Malloc(&vectorY,m); matrixA[0][0]=1.0; matrixA[0][1]=-2.0; matrixA[0][2]=2.4; matrixA[1][0]=10.0; matrixA[1][1]=-0.3; matrixA[1][2]=1.4; vectorX[0]=3.0; vectorX[1]=2.2; vectorX[2]=-2.3; vectorY[0]=3.0; vectorY[1]=2.2; MolDS_wrappers::Blas::GetInstance()->Dgemv(m, n, matrixA, vectorX, vectorY); // <- call BLAS-wrapper MallocerFreer::GetInstance()->Free(&matrixA,m,n); MallocerFreer::GetInstance()->Free(&vectorX,n); MallocerFreer::GetInstance()->Free(&vectorY,m); From noreply ＠ sourceforge.jp Tue Oct 9 17:51:17 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 09 Oct 2012 17:51:17 +0900 Subject: [Molds-dev] [molds] #27830: Make BlasWrapper Message-ID: <1349772677.949552.25497.nullmailer@sourceforge.jp> #27830: Make BlasWrapper Open Date: 2012-03-14 19:46 Last Update: 2012-10-09 17:51 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27830 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27830 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-09 17:51 Update by: mikiya_fujii * 状況 Update from 完了 to オープン. Comment: There is a bug in rev. 1056. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 7 MileStone: ver0.2 Component: (未割り当て) Severity: 7 Resolution: なし --------------------------------------------------------------------- Ticket details: Blas and BlasWrapper is important to speed up MolDS. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27830 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27830 From noreply ＠ sourceforge.jp Tue Oct 9 17:53:10 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 09 Oct 2012 17:53:10 +0900 Subject: [Molds-dev] [molds] #27830: Make BlasWrapper Message-ID: <1349772790.038158.16383.nullmailer@sourceforge.jp> #27830: Make BlasWrapper Open Date: 2012-03-14 19:46 Last Update: 2012-10-09 17:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27830 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27830 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-09 17:53 Update by: mikiya_fujii * Ticket Close date set to 2012-10-09 17:53 * 状況 Update from オープン to 完了. Comment: The bugs in rev. 1056 are fixed at rev. 1057. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: 完了 Priority: 7 MileStone: ver0.2 Component: (未割り当て) Severity: 7 Resolution: なし --------------------------------------------------------------------- Ticket details: Blas and BlasWrapper is important to speed up MolDS. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27830 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27830 From mikiya.fujii ＠ gmail.com Tue Oct 9 18:00:34 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Tue, 9 Oct 2012 18:00:34 +0900 Subject: [Molds-dev] BLAS-wrapper was made (ticket #27830) In-Reply-To: References: Message-ID: Dear MolDS developers, Sorry, there were bugs Blas-wrapper at rev. 1056. Thus, I fixed the bugs in Blas-wrapper at rev. 1057. M. 2012/10/9 Mikiya Fujii : > Dear MolDS developers, > > I made a BLAS-wrapper, MolDS_wrappers::Blas (ticket #27830). > Wrappers for matrix*matirx (MolDS_wrappers::Blas::Dgemm) and > matrix*vector(MolDS_wrappers::Blas::Dgemv) were only implemented. > Sorry to late, anyway, please use them. > Two examples of simplest use are shown below. > > My bext, > Mikiya > > /*** example 1, for matrix*matrix (MolDS_wrappers::Blas::Dgemm): ***/ > #include"../wrappers/Blas.h" // <- change the relative path to the Blas.h > > // matrixC = matrixA * matrixB > double** matrixA=NULL; //m*k-matrix > double** matrixB=NULL; //k*n-matirx > double** matrixC=NULL; //m*n-matirx > int m=2; > int n=3; > int k=4; > MallocerFreer::GetInstance()->Malloc(&matrixA,m,k); > MallocerFreer::GetInstance()->Malloc(&matrixB,k,n); > MallocerFreer::GetInstance()->Malloc(&matrixC,m,n); > > for(int i=0; i for(int j=0; j matrixA[i][j] = 0.23*(i*j+1); > } > } > for(int i=0; i for(int j=0; j matrixB[i][j] = (i*j+2)/2 * 0.09 - 1.0; > } > } > > MolDS_wrappers::Blas::GetInstance()->Dgemm(m, n, k, matrixA, > matrixB, matrixC); // <- call BLAS-wrapper > > MallocerFreer::GetInstance()->Free(&matrixA,m,k); > MallocerFreer::GetInstance()->Free(&matrixB,k,n); > MallocerFreer::GetInstance()->Free(&matrixC,m,n); > > > /*** example 2, for matrix*vector (MolDS_wrappers::Blas::Dgemv): ***/ > #include"../wrappers/Blas.h" // <- change the relative path to the Blas.h > > // vectorY = matrixA * vectorX > double** matrixA=NULL; // m*n-matrix > double* vectorX=NULL; // n-vector > double* vectorY=NULL; // m-vector > int m=2; > int n=3; > > MallocerFreer::GetInstance()->Malloc(&matrixA,m,n); > MallocerFreer::GetInstance()->Malloc(&vectorX,n); > MallocerFreer::GetInstance()->Malloc(&vectorY,m); > > matrixA[0][0]=1.0; matrixA[0][1]=-2.0; matrixA[0][2]=2.4; > matrixA[1][0]=10.0; matrixA[1][1]=-0.3; matrixA[1][2]=1.4; > vectorX[0]=3.0; vectorX[1]=2.2; vectorX[2]=-2.3; > vectorY[0]=3.0; vectorY[1]=2.2; > > MolDS_wrappers::Blas::GetInstance()->Dgemv(m, n, matrixA, vectorX, > vectorY); // <- call BLAS-wrapper > > MallocerFreer::GetInstance()->Free(&matrixA,m,n); > MallocerFreer::GetInstance()->Free(&vectorX,n); > MallocerFreer::GetInstance()->Free(&vectorY,m); From noreply ＠ sourceforge.jp Tue Oct 9 22:45:39 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 09 Oct 2012 22:45:39 +0900 Subject: [Molds-dev] [molds] #29799: Merge BLAS wrapper into automake branch Message-ID: <1349790339.654912.7974.nullmailer@sourceforge.jp> #29799: Merge BLAS wrapper into automake branch Open Date: 2012-10-09 22:45 Last Update: 2012-10-09 22:45 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-09 22:45 Update by: ktns * New Ticket "Merge BLAS wrapper into automake branch" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: バグ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Merge BLAS wrapper into automake branch -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 From noreply ＠ sourceforge.jp Tue Oct 9 23:45:40 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 09 Oct 2012 23:45:40 +0900 Subject: [Molds-dev] [molds] #29799: Merge BLAS wrapper into automake branch Message-ID: <1349793940.617520.11410.nullmailer@sourceforge.jp> #29799: Merge BLAS wrapper into automake branch Open Date: 2012-10-09 22:45 Last Update: 2012-10-09 23:45 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-09 23:45 Update by: ktns * チケットの種類 Update from バグ to パッチ. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Merge BLAS wrapper into automake branch -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 From noreply ＠ sourceforge.jp Wed Oct 10 10:51:41 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 10 Oct 2012 10:51:41 +0900 Subject: [Molds-dev] [molds] #27311: Same center problem for AO overlap Message-ID: <1349833901.841356.26860.nullmailer@sourceforge.jp> #27311: Same center problem for AO overlap Open Date: 2012-01-30 12:29 Last Update: 2012-10-10 10:51 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27311 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27311 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-10 10:51 Update by: mikiya_fujii * Ticket Close date set to 2012-10-10 10:51 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 直さない. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: 直さない --------------------------------------------------------------------- Ticket details: Overlap between AOs of same atom should be implemented. If Different Atoms are in same postition, MolDS error should be called. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27311 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27311 From noreply ＠ sourceforge.jp Wed Oct 10 18:28:52 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 10 Oct 2012 18:28:52 +0900 Subject: [Molds-dev] [molds] #29799: Merge BLAS wrapper into automake branch Message-ID: <1349861332.365447.19381.nullmailer@sourceforge.jp> #29799: Merge BLAS wrapper into automake branch Open Date: 2012-10-09 22:45 Last Update: 2012-10-10 18:28 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-10 18:28 Update by: ktns * Ticket Close date set to 2012-10-10 18:28 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Merge BLAS wrapper into automake branch -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 From noreply ＠ sourceforge.jp Fri Oct 12 16:16:25 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 12 Oct 2012 16:16:25 +0900 Subject: [Molds-dev] [molds] #29799: Merge BLAS wrapper into automake branch Message-ID: <1350026185.860517.4061.nullmailer@sourceforge.jp> #29799: Merge BLAS wrapper into automake branch Open Date: 2012-10-09 22:45 Last Update: 2012-10-12 16:16 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-12 16:16 Update by: ktns * 状況 Update from 完了 to オープン. * 解決法 Update from 修正済み to なし. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Merge BLAS wrapper into automake branch -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 From noreply ＠ sourceforge.jp Fri Oct 12 16:16:49 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 12 Oct 2012 16:16:49 +0900 Subject: [Molds-dev] [molds] #29799: Merge BLAS wrapper into automake branch Message-ID: <1350026209.429360.26888.nullmailer@sourceforge.jp> #29799: Merge BLAS wrapper into automake branch Open Date: 2012-10-09 22:45 Last Update: 2012-10-12 16:16 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-12 16:16 Update by: ktns * Ticket Close date set to 2012-10-12 16:16 * 解決法 Update from なし to 修正済み. * 状況 Update from オープン to 完了. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Merge BLAS wrapper into automake branch -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29799 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29799 From noreply ＠ sourceforge.jp Thu Oct 18 18:51:10 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 18 Oct 2012 18:51:10 +0900 Subject: [Molds-dev] [molds] #29876: Add dsymv routine into BLAS wrapper Message-ID: <1350553870.269604.13780.nullmailer@sourceforge.jp> #29876: Add dsymv routine into BLAS wrapper Open Date: 2012-10-18 18:51 Last Update: 2012-10-18 18:51 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29876 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29876 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-18 18:51 Update by: ktns * New Ticket "Add dsymv routine into BLAS wrapper" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement dsymv wrapper function in BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29876 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29876 From noreply ＠ sourceforge.jp Thu Oct 18 18:53:58 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 18 Oct 2012 18:53:58 +0900 Subject: [Molds-dev] [molds] #29877: Add dsyr routine into BLAS wrapper Message-ID: <1350554038.864232.15216.nullmailer@sourceforge.jp> #29877: Add dsyr routine into BLAS wrapper Open Date: 2012-10-18 18:53 Last Update: 2012-10-18 18:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29877 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29877 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-18 18:53 Update by: ktns * New Ticket "Add dsyr routine into BLAS wrapper" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement dsyr routine wrapper function into BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29877 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29877 From noreply ＠ sourceforge.jp Thu Oct 18 18:57:11 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 18 Oct 2012 18:57:11 +0900 Subject: [Molds-dev] [molds] #29878: Add daxpy routine into BLAS wrapper Message-ID: <1350554231.646885.17642.nullmailer@sourceforge.jp> #29878: Add daxpy routine into BLAS wrapper Open Date: 2012-10-18 18:57 Last Update: 2012-10-18 18:57 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29878 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29878 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-18 18:57 Update by: ktns * New Ticket "Add daxpy routine into BLAS wrapper" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: バグ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement a wrapper function for the daxpy routine into BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29878 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29878 From noreply ＠ sourceforge.jp Thu Oct 18 19:06:19 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 18 Oct 2012 19:06:19 +0900 Subject: [Molds-dev] [molds] #29879: Add dcopy routine into BLAS wrapper Message-ID: <1350554779.771774.23745.nullmailer@sourceforge.jp> #29879: Add dcopy routine into BLAS wrapper Open Date: 2012-10-18 19:06 Last Update: 2012-10-18 19:06 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29879 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29879 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-18 19:06 Update by: ktns * New Ticket "Add dcopy routine into BLAS wrapper" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement a wrapper function for the dcopy routine into the BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29879 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29879 From noreply ＠ sourceforge.jp Thu Oct 18 19:18:39 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 18 Oct 2012 19:18:39 +0900 Subject: [Molds-dev] [molds] #29880: Add ddot routine into BLAS wrapper Message-ID: <1350555519.703923.20814.nullmailer@sourceforge.jp> #29880: Add ddot routine into BLAS wrapper Open Date: 2012-10-18 19:18 Last Update: 2012-10-18 19:18 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29880 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29880 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-18 19:18 Update by: ktns * New Ticket "Add ddot routine into BLAS wrapper" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement a wrapper function for the ddot routine into the BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29880 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29880 From noreply ＠ sourceforge.jp Thu Oct 18 19:19:06 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 18 Oct 2012 19:19:06 +0900 Subject: [Molds-dev] [molds] #29878: Add daxpy routine into BLAS wrapper Message-ID: <1350555546.416123.31178.nullmailer@sourceforge.jp> #29878: Add daxpy routine into BLAS wrapper Open Date: 2012-10-18 18:57 Last Update: 2012-10-18 19:19 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29878 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29878 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-18 19:19 Update by: ktns * チケットの種類 Update from バグ to サポートリクエスト. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement a wrapper function for the daxpy routine into BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29878 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29878 From noreply ＠ sourceforge.jp Fri Oct 19 13:39:36 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 19 Oct 2012 13:39:36 +0900 Subject: [Molds-dev] [molds] #29880: Add ddot routine into BLAS wrapper Message-ID: <1350621576.419102.17039.nullmailer@sourceforge.jp> #29880: Add ddot routine into BLAS wrapper Open Date: 2012-10-18 19:18 Last Update: 2012-10-19 13:39 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29880 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29880 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-19 13:39 Update by: ktns * Ticket Close date set to 2012-10-19 13:39 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: 完了 Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Implement a wrapper function for the ddot routine into the BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29880 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29880 From noreply ＠ sourceforge.jp Fri Oct 19 13:42:24 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 19 Oct 2012 13:42:24 +0900 Subject: [Molds-dev] [molds] #29879: Add dcopy routine into BLAS wrapper Message-ID: <1350621744.320718.19326.nullmailer@sourceforge.jp> #29879: Add dcopy routine into BLAS wrapper Open Date: 2012-10-18 19:06 Last Update: 2012-10-19 13:42 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29879 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29879 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-19 13:42 Update by: ktns Comment: The mkl version of Blas::Dcopy won't work correctly. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement a wrapper function for the dcopy routine into the BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29879 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29879 From mikiya.fujii ＠ gmail.com Sat Oct 20 02:37:53 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Sat, 20 Oct 2012 02:37:53 +0900 Subject: [Molds-dev] Blas::Dcopy works fine Message-ID: Dear ktns, On my laptop, Blas::Dcopy works fine with both intel-12.1.0 and gcc-4.3.3 at rev.1095. mikiya From noreply ＠ sourceforge.jp Tue Oct 23 14:03:15 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 23 Oct 2012 14:03:15 +0900 Subject: [Molds-dev] [molds] #29879: Add dcopy routine into BLAS wrapper Message-ID: <1350968595.629414.15036.nullmailer@sourceforge.jp> #29879: Add dcopy routine into BLAS wrapper Open Date: 2012-10-18 19:06 Last Update: 2012-10-23 14:03 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29879 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29879 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-23 14:03 Update by: ktns * Ticket Close date set to 2012-10-23 14:03 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: The defects mentioned above was due to wrong debugging method. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: サポートリクエスト Status: 完了 Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Implement a wrapper function for the dcopy routine into the BLAS wrapper module. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29879 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29879 From noreply ＠ sourceforge.jp Sat Oct 27 02:22:47 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 02:22:47 +0900 Subject: [Molds-dev] [molds] #29761: Inputfile is not find or 0 bite Message-ID: <1351272167.754196.17942.nullmailer@sourceforge.jp> #29761: Inputfile is not find or 0 bite Open Date: 2012-10-06 03:35 Last Update: 2012-10-27 02:22 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 02:22 Update by: okymmolds * Ticket Close date set to 2012-10-27 02:22 * 状況 Update from オープン to 完了. Comment: Completed at rev.1097. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: okymmolds Type: バグ Status: 完了 Priority: 3 MileStone: ver0.2 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: When an inputfile is not find or 0 bite, MolDS ends with segmentation fault. Three patterns written below should be fixed. (1) Input file "hoge.in" does not exist: ./MolDS.out hoge.in ->segmentation fault (2) Input file "foo.in" is 0 bite: ./MolDS.out foo.in ->segmentation fault (3) Input file "foo.in" is 0 bite: ./MolDS.out < foo.in ->segmentation fault -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 From noreply ＠ sourceforge.jp Sat Oct 27 02:23:52 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 02:23:52 +0900 Subject: [Molds-dev] [molds] #29761: Inputfile is not find or 0 bite Message-ID: <1351272232.034797.25895.nullmailer@sourceforge.jp> #29761: Inputfile is not find or 0 bite Open Date: 2012-10-06 03:35 Last Update: 2012-10-27 02:23 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 02:23 Update by: okymmolds * 解決法 Update from なし to 修正済み. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: okymmolds Type: バグ Status: 完了 Priority: 3 MileStone: ver0.2 Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: When an inputfile is not find or 0 bite, MolDS ends with segmentation fault. Three patterns written below should be fixed. (1) Input file "hoge.in" does not exist: ./MolDS.out hoge.in ->segmentation fault (2) Input file "foo.in" is 0 bite: ./MolDS.out foo.in ->segmentation fault (3) Input file "foo.in" is 0 bite: ./MolDS.out < foo.in ->segmentation fault -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29761 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29761 From noreply ＠ sourceforge.jp Sat Oct 27 02:46:28 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 02:46:28 +0900 Subject: [Molds-dev] [molds] #29955: One body electron density at coordinate representation Message-ID: <1351273588.371223.32613.nullmailer@sourceforge.jp> #29955: One body electron density at coordinate representation Open Date: 2012-10-27 02:46 Last Update: 2012-10-27 02:46 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29955 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29955 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 02:46 Update by: okymmolds * New Ticket "One body electron density at coordinate representation" created --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: One body electron density is viewed at coordinate space. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29955 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29955 From noreply ＠ sourceforge.jp Sat Oct 27 02:57:47 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 02:57:47 +0900 Subject: [Molds-dev] [molds] #29956: Unrestricted CNDO/S Message-ID: <1351274267.706339.13750.nullmailer@sourceforge.jp> #29956: Unrestricted CNDO/S Open Date: 2012-10-27 02:57 Last Update: 2012-10-27 02:57 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29956 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29956 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 02:57 Update by: mikiya_fujii * New Ticket "Unrestricted CNDO/S" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Theoretica chimica acta, July 1981, Volume 59, Issue 4, pp 437-450 Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants http://link.springer.com/article/10.1007%2FBF02402405?LI=true -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29956 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29956 From noreply ＠ sourceforge.jp Sat Oct 27 03:00:30 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 03:00:30 +0900 Subject: [Molds-dev] [molds] #29956: Unrestricted CNDO/S Message-ID: <1351274430.503635.9947.nullmailer@sourceforge.jp> #29956: Unrestricted CNDO/S Open Date: 2012-10-27 02:57 Last Update: 2012-10-27 03:00 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29956 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29956 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 03:00 Update by: mikiya_fujii * Ticket Close date set to 2012-10-27 03:00 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 拒否. Comment: Bad reference. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: 完了 Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 拒否 --------------------------------------------------------------------- Ticket details: Theoretica chimica acta, July 1981, Volume 59, Issue 4, pp 437-450 Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants http://link.springer.com/article/10.1007%2FBF02402405?LI=true -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29956 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29956 From noreply ＠ sourceforge.jp Sat Oct 27 03:03:36 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 03:03:36 +0900 Subject: [Molds-dev] [molds] #29957: Semiempirical UHF (CNDO and INDO) Message-ID: <1351274616.888887.11299.nullmailer@sourceforge.jp> #29957: Semiempirical UHF (CNDO and INDO) Open Date: 2012-10-27 03:03 Last Update: 2012-10-27 03:03 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29957 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29957 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 03:03 Update by: mikiya_fujii * New Ticket "Semiempirical UHF (CNDO and INDO)" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: バグ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: http://pdf.lookchem.com/pdf/22/92a07ac7-f165-4700-b9e2-5ee14440d4a8.pdf -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29957 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29957 From noreply ＠ sourceforge.jp Sat Oct 27 03:07:26 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 03:07:26 +0900 Subject: [Molds-dev] [molds] #29957: Semiempirical UHF (CNDO and INDO) Message-ID: <1351274846.919171.13746.nullmailer@sourceforge.jp> #29957: Semiempirical UHF (CNDO and INDO) Open Date: 2012-10-27 03:03 Last Update: 2012-10-27 03:07 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29957 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29957 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 03:07 Update by: mikiya_fujii * チケットの種類 Update from バグ to 機能リクエスト. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: http://pdf.lookchem.com/pdf/22/92a07ac7-f165-4700-b9e2-5ee14440d4a8.pdf -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29957 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29957 From noreply ＠ sourceforge.jp Sat Oct 27 03:11:29 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 27 Oct 2012 03:11:29 +0900 Subject: [Molds-dev] [molds] #29958: Unpaired electron population at Mulliken type Message-ID: <1351275089.273134.14382.nullmailer@sourceforge.jp> #29958: Unpaired electron population at Mulliken type Open Date: 2012-10-27 03:11 Last Update: 2012-10-27 03:11 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29958 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29958 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-27 03:11 Update by: okymmolds * New Ticket "Unpaired electron population at Mulliken type" created --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Unpaired electron population of a single atom at Mulliken type is developed. Theoret. Chim. Acta (Berl) 48, 175, (1978) Chem. Phys. Lett., 330, 161, (2000). Chem. Phys. Lett., 372, 508, (2003) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29958 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29958 From noreply ＠ sourceforge.jp Sun Oct 28 00:35:34 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 28 Oct 2012 00:35:34 +0900 Subject: [Molds-dev] [molds] #29958: Unpaired electron population at Mulliken type Message-ID: <1351352134.172826.31235.nullmailer@sourceforge.jp> #29958: Unpaired electron population at Mulliken type Open Date: 2012-10-27 03:11 Last Update: 2012-10-28 00:35 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29958 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29958 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-28 00:35 Update by: okymmolds * 担当者 Update from (未割り当て) to okymmolds. --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: okymmolds Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Unpaired electron population of a single atom at Mulliken type is developed. Theoret. Chim. Acta (Berl) 48, 175, (1978) Chem. Phys. Lett., 330, 161, (2000). Chem. Phys. Lett., 372, 508, (2003) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29958 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29958 From noreply ＠ sourceforge.jp Sun Oct 28 00:43:34 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 28 Oct 2012 00:43:34 +0900 Subject: [Molds-dev] [molds] #29964: Difference density at coordinate space Message-ID: <1351352614.421683.3750.nullmailer@sourceforge.jp> #29964: Difference density at coordinate space Open Date: 2012-10-28 00:43 Last Update: 2012-10-28 00:43 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29964 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29964 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-28 00:43 Update by: okymmolds * New Ticket "Difference density at coordinate space" created --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: バグ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Difference density is developed, where the difference density is defined by difference between electron density at molecular and single atom system. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29964 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29964 From noreply ＠ sourceforge.jp Sun Oct 28 00:58:03 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 28 Oct 2012 00:58:03 +0900 Subject: [Molds-dev] [molds] #29965: Semiclassical Ehrenfest method Message-ID: <1351353483.834038.14017.nullmailer@sourceforge.jp> #29965: Semiclassical Ehrenfest method Open Date: 2012-10-28 00:58 Last Update: 2012-10-28 00:58 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29965 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29965 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-28 00:58 Update by: okymmolds * New Ticket "Semiclassical Ehrenfest method" created --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: バグ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical Ehrenfest method at single orbital representation, where not CSF one is developed. Eur. Phys. J. D 25, 15?24 (2003) http://www.springerlink.com/content/ycq0jm5pjr0q1qb5/fulltext.pdf http://jcp.aip.org/resource/1/jcpsa6/v70/i7/p3214_s1?isAuthorized=no -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29965 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29965 From noreply ＠ sourceforge.jp Sun Oct 28 00:59:19 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 28 Oct 2012 00:59:19 +0900 Subject: [Molds-dev] [molds] #29965: Semiclassical Ehrenfest method Message-ID: <1351353559.578268.18754.nullmailer@sourceforge.jp> #29965: Semiclassical Ehrenfest method Open Date: 2012-10-28 00:58 Last Update: 2012-10-28 00:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29965 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29965 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-28 00:59 Update by: okymmolds * チケットの種類 Update from バグ to 機能リクエスト. --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical Ehrenfest method at single orbital representation, where not CSF one is developed. Eur. Phys. J. D 25, 15?24 (2003) http://www.springerlink.com/content/ycq0jm5pjr0q1qb5/fulltext.pdf http://jcp.aip.org/resource/1/jcpsa6/v70/i7/p3214_s1?isAuthorized=no -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29965 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29965 From noreply ＠ sourceforge.jp Sun Oct 28 00:59:36 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 28 Oct 2012 00:59:36 +0900 Subject: [Molds-dev] [molds] #29964: Difference density at coordinate space Message-ID: <1351353576.060989.18815.nullmailer@sourceforge.jp> #29964: Difference density at coordinate space Open Date: 2012-10-28 00:43 Last Update: 2012-10-28 00:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29964 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29964 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-28 00:59 Update by: okymmolds * チケットの種類 Update from バグ to 機能リクエスト. --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Difference density is developed, where the difference density is defined by difference between electron density at molecular and single atom system. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29964 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29964 From noreply ＠ sourceforge.jp Sun Oct 28 01:16:18 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sun, 28 Oct 2012 01:16:18 +0900 Subject: [Molds-dev] [molds] #29966: One body electron currenty density Message-ID: <1351354578.527279.25447.nullmailer@sourceforge.jp> #29966: One body electron currenty density Open Date: 2012-10-28 01:16 Last Update: 2012-10-28 01:16 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29966 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29966 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-10-28 01:16 Update by: okymmolds * New Ticket "One body electron currenty density" created --------------------------------------------------------------------- Ticket Status: Reporter: okymmolds Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: One body electron current density is developed. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29966 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=29966