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OpenMX Benchmark

『OpenMX（Open source package for Material eXplorer）は密度汎関数理論（DFT)、 ノルム保存型擬ポテンシャルおよび擬原子基底関数に基づき、 原子レベルから物質の第一原理シミュレーションを実行するためのソフトウェア・パッケージです。 OpenMXで用いられている計算手法、アルゴリズム、またそのプログラム上での実装は並列コンピュータ上でのMPI並列や OpenMP/MPIハイブリッド並列による大規模第一原理電子状態計算を実現するために、入念に設計されています。』

​※OpenMX 3.8 ユーザーマニュアルより抜粋

マニュアルに記載されている自動実行のテスト(runtest)、大規模な系の自動実行テスト(runtestL, runtestL2) を継続的に実行し、その結果を報告してまいります。

October 01, 2017

OpenMX v3.8 : Intel Xeon Gold 6142 (2.6GHz 16C/32T) : InfiniBand EDR : runtestL 8nodes128procs256threads (2threads/proc)

サーバー1台あたりの仕様

CPU :(2) Intel Xeon Gold6142 (22M Cache, 2.60 GHz 16C/32T)
Memory :192GB 

Network : InfiniBand EDR 
OS :Red Hat Enterprise Linux Server release 7.3
Kernel :3.10.0-514.el7.x86_64

Intel Parallel Studio XE v2018.0.128

MPI : Intel MPI , FFTW : MKL

----------------------------------------------------------------------------------------

   1  large_example/5_5_13COb2.dat     Elapsed time(s)=   35.10  diff Utot= 0.000000000105  diff Force= 0.000000000043
   2  large_example/B2C62_Band.dat     Elapsed time(s)=  286.38  diff Utot= 0.000000000004  diff Force= 0.000000054317
   3  large_example/CG15c-Kry.dat      Elapsed time(s)=   32.75  diff Utot= 0.000000004107  diff Force= 0.000000156739
   4  large_example/DIA512-1.dat       Elapsed time(s)=   24.70  diff Utot= 0.000000000065  diff Force= 0.000000005803
   5  large_example/FeBCC.dat          Elapsed time(s)=   45.02  diff Utot= 0.000000000002  diff Force= 0.000000000002
   6  large_example/GEL.dat            Elapsed time(s)=   34.34  diff Utot= 0.000000000028  diff Force= 0.000000000006
   7  large_example/GFRAG.dat          Elapsed time(s)=   18.05  diff Utot= 0.000000000013  diff Force= 0.000000000007
   8  large_example/GGFF.dat           Elapsed time(s)=  383.62  diff Utot= 0.000000000104  diff Force= 0.000000000014
   9  large_example/MCCN.dat           Elapsed time(s)=   42.72  diff Utot= 0.000000000064  diff Force= 0.000000000041
  10  large_example/Mn12_148_F.dat     Elapsed time(s)=   57.25  diff Utot= 0.000000000100  diff Force= 0.000000000105
  11  large_example/N1C999.dat         Elapsed time(s)=   67.61  diff Utot= 0.000000000460  diff Force= 0.000000000193
  12  large_example/Ni63-O64.dat       Elapsed time(s)=   39.26  diff Utot= 0.000000000487  diff Force= 0.000000000144
  13  large_example/Pt63.dat           Elapsed time(s)=   35.16  diff Utot= 0.000000003813  diff Force= 0.000000000201
  14  large_example/SialicAcid.dat     Elapsed time(s)=   20.24  diff Utot= 0.000000000004  diff Force= 0.000000000001
  15  large_example/ZrB2_2x2.dat       Elapsed time(s)=   92.83  diff Utot= 0.000000000087  diff Force= 0.000000000018
  16  large_example/nsV4Bz5.dat        Elapsed time(s)=   93.69  diff Utot= 0.000000007840  diff Force= 0.000000000428


Total elapsed time (s)     1308.72
 

October 01, 2017

OpenMX v3.8 : Intel Xeon Gold 6142 (2.6GHz 16C/32T) : InfiniBand EDR : runtestL 8nodes64procs256threads (4threads/proc)

サーバー1台あたりの仕様

CPU :(2) Intel Xeon Gold6142 (22M Cache, 2.60 GHz 16C/32T)
Memory :192GB 

Network : InfiniBand EDR 
OS :Red Hat Enterprise Linux Server release 7.3
Kernel :3.10.0-514.el7.x86_64

Intel Parallel Studio XE v2018.0.128

MPI : Intel MPI , FFTW : MKL

----------------------------------------------------------------------------------------

   1  large_example/5_5_13COb2.dat     Elapsed time(s)=   32.89  diff Utot= 0.000000000069  diff Force= 0.000000000043
   2  large_example/B2C62_Band.dat     Elapsed time(s)=  200.22  diff Utot= 0.000000000010  diff Force= 0.000000016978
   3  large_example/CG15c-Kry.dat      Elapsed time(s)=   33.98  diff Utot= 0.000003644452  diff Force= 0.000136669482 ※精度注意
   4  large_example/DIA512-1.dat       Elapsed time(s)=   27.52  diff Utot= 0.000000027649  diff Force= 0.000000060354
   5  large_example/FeBCC.dat          Elapsed time(s)=   45.94  diff Utot= 0.000000000002  diff Force= 0.000000000001
   6  large_example/GEL.dat            Elapsed time(s)=   22.54  diff Utot= 0.000000000022  diff Force= 0.000000000005
   7  large_example/GFRAG.dat          Elapsed time(s)=   15.10  diff Utot= 0.000000000012  diff Force= 0.000000000005
   8  large_example/GGFF.dat           Elapsed time(s)=  267.62  diff Utot= 0.000000000039  diff Force= 0.000000000157
   9  large_example/MCCN.dat           Elapsed time(s)=   39.64  diff Utot= 0.000000007246  diff Force= 0.000000008415
  10  large_example/Mn12_148_F.dat     Elapsed time(s)=   39.31  diff Utot= 0.000000000012  diff Force= 0.000000000059
  11  large_example/N1C999.dat         Elapsed time(s)=   72.90  diff Utot= 0.000000057425  diff Force= 0.000000069484
  12  large_example/Ni63-O64.dat       Elapsed time(s)=   35.12  diff Utot= 0.000000002363  diff Force= 0.000000000126
  13  large_example/Pt63.dat           Elapsed time(s)=   29.23  diff Utot= 0.000000000840  diff Force= 0.000000000333
  14  large_example/SialicAcid.dat     Elapsed time(s)=   14.54  diff Utot= 0.000000000004  diff Force= 0.000000000003
  15  large_example/ZrB2_2x2.dat       Elapsed time(s)=   77.22  diff Utot= 0.000000000065  diff Force= 0.000000000024
  16  large_example/nsV4Bz5.dat        Elapsed time(s)=   51.68  diff Utot= 0.000000006619  diff Force= 0.000000000262


Total elapsed time (s)     1005.46
 

September 28, 2017

OpenMX v3.8 : Intel Xeon Gold 6142 (2.6GHz 16C/32T) : InfiniBand EDR : runtestL 4nodes64procs128threads (2threads/proc)

サーバー1台あたりの仕様

CPU :(2) Intel Xeon Gold6142 (22M Cache, 2.60 GHz 16C/32T)
Memory :192GB 

Network : InfiniBand EDR 
OS :Red Hat Enterprise Linux Server release 7.3
Kernel :3.10.0-514.el7.x86_64

Intel Parallel Studio XE v2018.0.128

MPI : Intel MPI , FFTW : MKL

----------------------------------------------------------------------------------------

   1  large_example/5_5_13COb2.dat     Elapsed time(s)=   40.98  diff Utot= 0.000000000099  diff Force= 0.000000000040
   2  large_example/B2C62_Band.dat     Elapsed time(s)=  262.27  diff Utot= 0.000000000017  diff Force= 0.000000030054
   3  large_example/CG15c-Kry.dat      Elapsed time(s)=   51.11  diff Utot= 0.000000007910  diff Force= 0.000000232285
   4  large_example/DIA512-1.dat       Elapsed time(s)=   43.26  diff Utot= 0.000000000067  diff Force= 0.000000007483
   5  large_example/FeBCC.dat          Elapsed time(s)=   57.79  diff Utot= 0.000000000003  diff Force= 0.000000000001
   6  large_example/GEL.dat            Elapsed time(s)=   33.01  diff Utot= 0.000000000032  diff Force= 0.000000000008
   7  large_example/GFRAG.dat          Elapsed time(s)=   17.71  diff Utot= 0.000000000014  diff Force= 0.000000000007
   8  large_example/GGFF.dat           Elapsed time(s)=  422.64  diff Utot= 0.000000000037  diff Force= 0.000000000154
   9  large_example/MCCN.dat           Elapsed time(s)=   60.23  diff Utot= 0.000000000085  diff Force= 0.000000000004
  10  large_example/Mn12_148_F.dat     Elapsed time(s)=   55.97  diff Utot= 0.000000000000  diff Force= 0.000000000043
  11  large_example/N1C999.dat         Elapsed time(s)=  120.42  diff Utot= 0.000000000461  diff Force= 0.000000000176
  12  large_example/Ni63-O64.dat       Elapsed time(s)=   66.39  diff Utot= 0.000000001257  diff Force= 0.000000000078
  13  large_example/Pt63.dat           Elapsed time(s)=   36.03  diff Utot= 0.000000002161  diff Force= 0.000000000246
  14  large_example/SialicAcid.dat     Elapsed time(s)=   16.44  diff Utot= 0.000000000003  diff Force= 0.000000000002
  15  large_example/ZrB2_2x2.dat       Elapsed time(s)=  118.84  diff Utot= 0.000000000042  diff Force= 0.000000000026
  16  large_example/nsV4Bz5.dat        Elapsed time(s)=   90.45  diff Utot= 0.000000006413  diff Force= 0.000000000256


Total elapsed time (s)     1493.54
 

October 01, 2017

OpenMX v3.8 : Intel Xeon Gold 6142 (2.6GHz 16C/32T) : InfiniBand EDR : runtestL 4nodes32procs128threads (4threads/proc)

サーバー1台あたりの仕様

CPU :(2) Intel Xeon Gold6142 (22M Cache, 2.60 GHz 16C/32T)
Memory :192GB 

Network : InfiniBand EDR 
OS :Red Hat Enterprise Linux Server release 7.3
Kernel :3.10.0-514.el7.x86_64

Intel Parallel Studio XE v2018.0.128

MPI : Intel MPI , FFTW : MKL

----------------------------------------------------------------------------------------

   1  large_example/5_5_13COb2.dat     Elapsed time(s)=   40.37  diff Utot= 0.000000000036  diff Force= 0.000000000052
   2  large_example/B2C62_Band.dat     Elapsed time(s)=  260.55  diff Utot= 0.000000000028  diff Force= 0.000000001966
   3  large_example/CG15c-Kry.dat      Elapsed time(s)=   53.97  diff Utot= 0.000000005569  diff Force= 0.000000230269
   4  large_example/DIA512-1.dat       Elapsed time(s)=   47.89  diff Utot= 0.000000000219  diff Force= 0.000000001115
   5  large_example/FeBCC.dat          Elapsed time(s)=   57.47  diff Utot= 0.000000000259  diff Force= 0.000000000001
   6  large_example/GEL.dat            Elapsed time(s)=   25.23  diff Utot= 0.000000000025  diff Force= 0.000000000004
   7  large_example/GFRAG.dat          Elapsed time(s)=   17.75  diff Utot= 0.000000000010  diff Force= 0.000000000007
   8  large_example/GGFF.dat           Elapsed time(s)=  639.05  diff Utot= 0.000000000045  diff Force= 0.000000000089
   9  large_example/MCCN.dat           Elapsed time(s)=   66.60  diff Utot= 0.000000000051  diff Force= 0.000000000027
  10  large_example/Mn12_148_F.dat     Elapsed time(s)=   57.35  diff Utot= 0.000000000002  diff Force= 0.000000000046
  11  large_example/N1C999.dat         Elapsed time(s)=  127.01  diff Utot= 0.000000000993  diff Force= 0.000000000214
  12  large_example/Ni63-O64.dat       Elapsed time(s)=   43.12  diff Utot= 0.000000002534  diff Force= 0.000000000247
  13  large_example/Pt63.dat           Elapsed time(s)=   27.79  diff Utot= 0.000000005243  diff Force= 0.000000006639
  14  large_example/SialicAcid.dat     Elapsed time(s)=   15.54  diff Utot= 0.000000000004  diff Force= 0.000000000004
  15  large_example/ZrB2_2x2.dat       Elapsed time(s)=   98.23  diff Utot= 0.000000000090  diff Force= 0.000000000001
  16  large_example/nsV4Bz5.dat        Elapsed time(s)=   60.49  diff Utot= 0.000000005595  diff Force= 0.000000000301


Total elapsed time (s)     1638.40

September 28, 2017

OpenMX v3.8 : Intel Xeon Gold 6142 (2.6GHz 16C/32T) : InfiniBand EDR : runtestL2 8nodes64procs256threads (4threads/proc)

サーバー1台あたりの仕様

CPU :(2) Intel Xeon Gold6142 (22M Cache, 2.60 GHz 16C/32T)
Memory :192GB 

Network : InfiniBand EDR 
OS :Red Hat Enterprise Linux Server release 7.3
Kernel :3.10.0-514.el7.x86_64

Intel Parallel Studio XE v2018.0.128

MPI : Intel MPI , FFTW : MKL

----------------------------------------------------------------------------------------

   1  large2_example/C1000.dat         Elapsed time(s)= 1862.18  diff Utot= 0.000000003102  diff Force= 0.000000003150
   2  large2_example/Fe1000.dat        Elapsed time(s)=15532.92  diff Utot= 0.000000004948  diff Force= 0.000000006790
   3  large2_example/GRA1024.dat       Elapsed time(s)= 2762.99  diff Utot= 0.000000011565  diff Force= 0.000000013493
   4  large2_example/Ih-Ice1200.dat    Elapsed time(s)=  790.98  diff Utot= 0.000000000415  diff Force= 0.000000001913
   5  large2_example/Pt500.dat         Elapsed time(s)= 8260.59  diff Utot= 0.000000004293  diff Force= 0.000000002157
   6  large2_example/R-TiO2-1050.dat   Elapsed time(s)= 4059.34  diff Utot= 0.000000000440  diff Force= 0.000000001411
   7  large2_example/Si1000.dat        Elapsed time(s)= 1822.42  diff Utot= 0.000000000353  diff Force= 0.000000000170


Total elapsed time (s)    35091.41
 

September 28, 2017

OpenMX v3.8 : Intel Xeon Gold 6142 (2.6GHz 16C/32T) : InfiniBand EDR : runtest 1node8procs16threads (2threads/proc)

サーバー1台あたりの仕様

CPU :(2) Intel Xeon Gold6142 (22M Cache, 2.60 GHz 16C/32T)
Memory :192GB 

Network : InfiniBand EDR 
OS :Red Hat Enterprise Linux Server release 7.3
Kernel :3.10.0-514.el7.x86_64

Intel Parallel Studio XE v2018.0.128

MPI : Intel MPI , FFTW : MKL

----------------------------------------------------------------------------------------

   1  input_example/Benzene.dat        Elapsed time(s)=    3.82  diff Utot= 0.000000000003  diff Force= 0.000000000002
   2  input_example/C60.dat            Elapsed time(s)=   11.73  diff Utot= 0.000000000007  diff Force= 0.000000000004
   3  input_example/CO.dat             Elapsed time(s)=    7.09  diff Utot= 0.000000000000  diff Force= 0.000000000008
   4  input_example/Cr2.dat            Elapsed time(s)=    7.98  diff Utot= 0.000000002023  diff Force= 0.000000000013
   5  input_example/Crys-MnO.dat       Elapsed time(s)=   12.83  diff Utot= 0.000000000006  diff Force= 0.000000000001
   6  input_example/GaAs.dat           Elapsed time(s)=   18.05  diff Utot= 0.000000000012  diff Force= 0.000000000001
   7  input_example/Glycine.dat        Elapsed time(s)=    3.48  diff Utot= 0.000000000055  diff Force= 0.000000000003
   8  input_example/Graphite4.dat      Elapsed time(s)=    2.81  diff Utot= 0.000000000001  diff Force= 0.000000000001
   9  input_example/H2O-EF.dat         Elapsed time(s)=    3.54  diff Utot= 0.000000000000  diff Force= 0.000000000000
  10  input_example/H2O.dat            Elapsed time(s)=    2.69  diff Utot= 0.000000000000  diff Force= 0.000000000002
  11  input_example/HMn.dat            Elapsed time(s)=   10.62  diff Utot= 0.000000000000  diff Force= 0.000000000000
  12  input_example/Methane.dat        Elapsed time(s)=    2.04  diff Utot= 0.000000000002  diff Force= 0.000000000002
  13  input_example/Mol_MnO.dat        Elapsed time(s)=    6.75  diff Utot= 0.000000000309  diff Force= 0.000000000097
  14  input_example/Ndia2.dat          Elapsed time(s)=    3.36  diff Utot= 0.000000000001  diff Force= 0.000000000000


Total elapsed time (s)       96.80
 

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