Ticket #28699

Speed up Mndo::RotateTwoElecTwoCoreDiatomicFirstDerivativesToSpaceFramegc

Open Date: 2012-06-12 10:07 Last Update: 2012-06-12 11:22

Reporter:
Owner:
Type:
Status:
Closed
Component:
(None)
MileStone:
Priority:
7
Severity:
7
Resolution:
Fixed
File:
None

Details

Mndo::RotateTwoElecTwoCoreDiatomicFirstDerivativesToSpaceFramegc. This is a hotspot to calculate the force.

Refference input is following:

THEORY
   pm3-d
THEORY_END

SCF
   max_iter 100
   rms_density 1e-6
   damping_thresh 1
   damping_weight 0.9
   diis_start_error 0.01
   diis_end_error   0.0
   diis_num_error_vect 5 
SCF_END

MEMORY
   limit_heap 10000
MEMORY_END

MD
   total_steps 1
   electronis_state 0
   dt 0.05
MD_END


GEOMETRY
C             0.16025           6.24591           1.63354
C             0.77561           5.08225           2.10612
C             1.21549           4.13467           1.17974
C             1.06101           4.35189          -0.20346
C             0.43719           5.50209          -0.66784
C            -0.01644           6.45031           0.25863
C             1.87842           2.84509           1.37115
C             2.23957           2.16068           2.53295
C             2.93391           0.95927           2.41514
C             3.28692           0.42733           1.15692
C             2.85970           1.10006          -0.00785
C             2.16280           2.29337           0.10726
C             1.67090           3.21034          -1.00492
C             0.63866           2.52150          -1.91790
C             2.85482           3.71577          -1.85547
C             4.18014          -0.74888           1.08667
C             5.15454          -0.95582           2.04783
C             6.08798          -2.03337           2.00553
C             6.09580          -2.94390           0.98048
C             5.11164          -2.79667          -0.03457
C             4.14598          -1.71047           0.01541
N             3.27217          -1.74148          -0.99861
N             4.95069          -3.61499          -1.08127
S             3.65750          -3.04919          -1.91377
H            -0.19149           6.99462           2.33849
H             0.90169           4.91722           3.17319
H            -0.51174           7.35143          -0.09195
H             0.30025           5.66668          -1.73366
H             1.99177           2.55672           3.51444
H             3.21210           0.41512           3.31264
H             5.24383          -0.23844           2.85733
H             6.82307          -2.10874           2.80208
H             6.80801          -3.75888           0.92656
H             3.10354           0.69513          -0.98326
H            -0.23585           2.19236          -1.35084
H             1.09243           1.65165          -2.40844
H             3.60620           4.20726          -1.22744
H             2.50059           4.43334          -2.60559
H             3.32871           2.87505          -2.37681
H             0.30427           3.22035          -2.69485
GEOMETRY_END

Ticket History (3/3 Histories)

2012-06-12 10:07 Updated by: mikiya_fujii
  • New Ticket "Speed up Mndo::RotateTwoElecTwoCoreDiatomicToSpaceFramegc" created
2012-06-12 10:15 Updated by: mikiya_fujii
  • Summary Updated
2012-06-12 11:22 Updated by: mikiya_fujii
  • Ticket Close date is changed to 2012-06-12 11:22
  • Status Update from Open to Closed
  • Resolution Update from None to Fixed
Comment

Completed at Rev. 734.

Benchmark is shown below (MolDS is compiled with icpc&MKL with -O2 option). Consumed time by the Mndo::RotateTwoElecTwoCoreDiatomicFirstDerivativesToSpaceFramegc and total is following

○Before speeding up (Rev. 733) in cpu time[s]
        28.672 (total: 34.714)
        29.313 (total: 33.690)
        28.870 (total: 33.388)
  -------------------------------------
  ave.  28.951 (total: 33.930)   (*1)

○After speeding up (Rev. 734) in cpu time[s]
        1.953 (total: 7.337)
        1.920 (total: 6.860)
        1.943 (total: 7.062)
  -------------------------------------
  ave.  1.939 (total: 7.086)    (*2)

○Results
  ->    14.93  (total: 4.788)      (*1)/(*2)
  ->    93.3%  (total: 79.1%)     (*1 - *2)/(*1)

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