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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。』
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