Full VASP benchamrk results
Description of header variables:
- MPI Tasks - Number of MPI tasks for the calculations. (aprun -n value.)
- Tasks per node - Number of MPI tasks per HECToR compute node. Each compute node has 2 16-core processors. (aprun -N value.)
- Tasks per die - Number of MPI tasks per die (NUMA-region). Each Opteron processor has 2 dies. (aprun -S value.)
- Stride - The stride between MPI task placement on a die. A stride of 2 corresponds to having 1 MPI task per Bulldozer module. (aprun -d value.)
TiO2 Supercell
#ÊTiO2 benchmark # #Ê MPI Tasks = 128 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 4 1995.9 .TRUE. 1 8 1878.4 .TRUE. 1 16 2617.5 .TRUE. 1 32 5444.6 .TRUE. 8 4 1829.7 .TRUE. 8 8 1827.8 .TRUE. 8 16 2630.4 .TRUE. 8 32 5447.5 .TRUE. 16 4 1845.7 .TRUE. 16 8 1844.6 .TRUE. 16 16 2636.3 .TRUE. 16 32 5435.3 .FALSE. 1 4 2047.6 .FALSE. 1 8 1916.4 .FALSE. 1 16 2656.3 .FALSE. 1 32 5506.9 .FALSE. 8 4 1884.6 .FALSE. 8 8 1860.3 .FALSE. 8 16 2645.6 .FALSE. 8 32 5486.4 .FALSE. 16 4 1874.5 .FALSE. 16 8 1843.3 .FALSE. 16 16 2692.3 .FALSE. 16 32 5496.2 #ÊTiO2 benchmark # #Ê MPI Tasks = 256 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 4 1194.2 .TRUE. 1 8 1105.5 .TRUE. 1 16 1050.6 .TRUE. 1 32 1472.3 .TRUE. 8 4 1126.5 .TRUE. 8 8 1083.4 .TRUE. 8 16 1051.3 .TRUE. 8 32 1494.7 .TRUE. 16 4 1133.6 .TRUE. 16 8 1072.3 .TRUE. 16 16 1072.3 .TRUE. 16 32 1466.8 .FALSE. 1 4 1246.9 .FALSE. 1 8 1105.1 .FALSE. 1 16 1056.0 .FALSE. 1 32 1487.0 .FALSE. 8 4 1188.1 .FALSE. 8 8 1081.1 .FALSE. 8 16 1065.4 .FALSE. 8 32 1490.5 .FALSE. 16 4 1200.8 .FALSE. 16 8 1089.7 .FALSE. 16 16 1062.9 .FALSE. 16 32 1487.0 #ÊTiO2 benchmark # #Ê MPI Tasks = 512 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 8 747.4 .TRUE. 1 16 696.4 .TRUE. 1 32 672.7 .TRUE. 1 64 899.0 .TRUE. 8 8 699.4 .TRUE. 8 16 679.6 .TRUE. 8 32 662.4 .TRUE. 8 64 891.8 .TRUE. 16 8 707.5 .TRUE. 16 16 726.6 .TRUE. 16 32 670.1 .TRUE. 16 64 897.6 .FALSE. 1 8 754.1 .FALSE. 1 16 681.8 .FALSE. 1 32 666.4 .FALSE. 1 64 898.6 .FALSE. 8 8 739.9 .FALSE. 8 16 693.8 .FALSE. 8 32 669.1 .FALSE. 8 64 898.8 .FALSE. 16 8 738.4 .FALSE. 16 16 690.0 .FALSE. 16 32 666.1 .FALSE. 16 64 897.5 #ÊTiO2 benchmark # #Ê MPI Tasks = 1024 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 16 513.2 .TRUE. 1 32 497.5 .TRUE. 1 64 499.2 .TRUE. 8 16 510.1 .TRUE. 8 32 497.0 .TRUE. 8 64 498.2 .TRUE. 16 16 557.4 .TRUE. 16 32 491.8 .TRUE. 16 64 495.7 .FALSE. 1 16 532.2 .FALSE. 1 32 506.2 .FALSE. 1 64 503.5 .FALSE. 8 16 578.6 .FALSE. 8 32 504.0 .FALSE. 8 64 498.6 .FALSE. 16 16 539.5 .FALSE. 16 32 506.3 .FALSE. 16 64 499.2 #ÊTiO2 benchmark # #Ê MPI Tasks = 128 #Ê Tasks per node = 16 #Ê Tasks per die = 4 #Ê Stride = 2 # LPLANE NSIM NPAR Time (s) .TRUE. 1 4 1301.1 .TRUE. 1 8 1182.2 .TRUE. 1 16 1178.4 .TRUE. 1 32 1543.5 .TRUE. 8 4 1219.6 .TRUE. 8 8 1175.3 .TRUE. 8 16 1161.3 .TRUE. 8 32 1521.9 .TRUE. 16 4 1190.1 .TRUE. 16 8 1183.3 .TRUE. 16 16 1159.8 .TRUE. 16 32 1550.9 .FALSE. 1 4 1364.9 .FALSE. 1 8 1208.4 .FALSE. 1 16 1182.9 .FALSE. 1 32 1557.6 .FALSE. 8 4 1237.2 .FALSE. 8 8 1167.0 .FALSE. 8 16 1172.4 .FALSE. 8 32 1567.0 .FALSE. 16 4 1269.2 .FALSE. 16 8 1220.2 .FALSE. 16 16 1213.8 .FALSE. 16 32 1551.2 #ÊTiO2 benchmark # #Ê MPI Tasks = 256 #Ê Tasks per node = 16 #Ê Tasks per die = 4 #Ê Stride = 2 # LPLANE NSIM NPAR Time (s) .TRUE. 1 4 829.5 .TRUE. 1 8 732.9 .TRUE. 1 16 694.3 .TRUE. 1 32 704.2 .TRUE. 8 4 737.8 .TRUE. 8 8 706.0 .TRUE. 8 16 682.0 .TRUE. 8 32 672.9 .TRUE. 16 4 741.6 .TRUE. 16 8 757.3 .TRUE. 16 16 699.6 .TRUE. 16 32 674.0 .FALSE. 1 4 820.7 .FALSE. 1 8 729.0 .FALSE. 1 16 690.7 .FALSE. 1 32 688.6 .FALSE. 8 4 816.1 .FALSE. 8 8 723.1 .FALSE. 8 16 694.9 .FALSE. 8 32 674.4 .FALSE. 16 4 774.8 .FALSE. 16 8 723.1 .FALSE. 16 16 689.2 .FALSE. 16 32 690.3 #ÊTiO2 benchmark # #Ê MPI Tasks = 512 #Ê Tasks per node = 16 #Ê Tasks per die = 4 #Ê Stride = 2 # LPLANE NSIM NPAR Time (s) .TRUE. 1 8 498.2 .TRUE. 1 16 477.2 .TRUE. 1 32 466.8 .TRUE. 1 64 473.4 .TRUE. 8 8 497.0 .TRUE. 8 16 471.9 .TRUE. 8 32 475.2 .TRUE. 8 64 486.3 .TRUE. 16 8 489.6 .TRUE. 16 16 469.6 .TRUE. 16 32 471.2 .TRUE. 16 64 480.2 .FALSE. 1 8 521.4 .FALSE. 1 16 476.3 .FALSE. 1 32 465.5 .FALSE. 1 64 478.2 .FALSE. 8 8 521.1 .FALSE. 8 16 485.7 .FALSE. 8 32 467.5 .FALSE. 8 64 483.5 .FALSE. 16 8 512.3 .FALSE. 16 16 494.0 .FALSE. 16 32 465.9 .FALSE. 16 64 473.4
LiZnO Pure DFT
#ÊLiZnO_PureDFT benchmark # #Ê MPI Tasks = 32 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 1 71.8 .TRUE. 1 4 71.7 .TRUE. 1 8 71.9 .TRUE. 8 1 71.9 .TRUE. 8 4 71.8 .TRUE. 8 8 75.5 .TRUE. 16 1 75.2 .TRUE. 16 4 75.5 .TRUE. 16 8 75.2 .FALSE. 1 1 74.7 .FALSE. 1 4 74.7 .FALSE. 1 8 74.7 .FALSE. 8 1 74.6 .FALSE. 8 4 74.4 .FALSE. 8 8 74.8 .FALSE. 16 1 74.5 .FALSE. 16 4 74.7 .FALSE. 16 8 74.3 #ÊLiZnO_PureDFT benchmark # #Ê MPI Tasks = 64 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 1 50.5 .TRUE. 1 4 50.4 .TRUE. 1 8 50.5 .TRUE. 8 1 50.3 .TRUE. 8 4 50.1 .TRUE. 8 8 50.0 .TRUE. 16 1 50.0 .TRUE. 16 4 49.7 .TRUE. 16 8 49.3 .FALSE. 1 1 49.1 .FALSE. 1 4 49.2 .FALSE. 1 8 48.9 .FALSE. 8 1 48.6 .FALSE. 8 4 51.0 .FALSE. 8 8 50.7 .FALSE. 16 1 50.7 .FALSE. 16 4 50.7 .FALSE. 16 8 50.6 #ÊLiZnO_PureDFT benchmark # #Ê MPI Tasks = 128 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 1 41.9 .TRUE. 1 4 43.8 .TRUE. 1 8 43.6 .TRUE. 1 16 43.6 .TRUE. 8 1 43.4 .TRUE. 8 4 43.2 .TRUE. 8 8 43.1 .TRUE. 8 16 42.7 .TRUE. 16 1 42.0 .TRUE. 16 4 41.9 .TRUE. 16 8 41.7 .TRUE. 16 16 43.5 .FALSE. 1 1 43.8 .FALSE. 1 4 43.6 .FALSE. 1 8 43.5 .FALSE. 1 16 43.2 .FALSE. 8 1 43.0 .FALSE. 8 4 43.0 .FALSE. 8 8 42.8 .FALSE. 8 16 42.8 .FALSE. 16 1 42.5 .FALSE. 16 4 42.8 .FALSE. 16 8 42.6 .FALSE. 16 16 42.5 #ÊLiZnO_PureDFT benchmark # #Ê MPI Tasks = 256 #Ê Tasks per node = 32 #Ê Tasks per die = 8 #Ê Stride = 1 # LPLANE NSIM NPAR Time (s) .TRUE. 1 1 41.4 .TRUE. 1 4 41.8 .TRUE. 1 8 41.6 .TRUE. 1 16 41.3 .TRUE. 8 1 43.0 .TRUE. 8 4 44.1 .TRUE. 8 8 42.7 .TRUE. 8 16 44.2 .TRUE. 16 1 42.9 .TRUE. 16 4 43.1 .TRUE. 16 8 43.0 .TRUE. 16 16 43.4 .FALSE. 1 1 42.7 .FALSE. 1 4 44.1 .FALSE. 1 8 42.3 .FALSE. 1 16 41.9 .FALSE. 8 1 44.4 .FALSE. 8 4 41.9 .FALSE. 8 8 42.0 .FALSE. 8 16 42.1 .FALSE. 16 1 40.7 .FALSE. 16 4 40.4 .FALSE. 16 8 41.8 .FALSE. 16 16 42.5 #ÊLiZnO_PureDFT benchmark # #Ê MPI Tasks = 32 #Ê Tasks per node = 16 #Ê Tasks per die = 4 #Ê Stride = 2 # LPLANE NSIM NPAR Time (s) .TRUE. 1 1 43.3 .TRUE. 1 4 43.6 .TRUE. 1 8 43.5 .TRUE. 8 1 43.4 .TRUE. 8 4 42.9 .TRUE. 8 8 43.1 .TRUE. 16 1 42.8 .TRUE. 16 4 45.0 .TRUE. 16 8 44.7 .FALSE. 1 1 44.4 .FALSE. 1 4 44.3 .FALSE. 1 8 43.8 .FALSE. 8 1 43.6 .FALSE. 8 4 43.6 .FALSE. 8 8 43.3 .FALSE. 16 1 43.5 .FALSE. 16 4 43.4 .FALSE. 16 8 43.6 #ÊLiZnO_PureDFT benchmark # #Ê MPI Tasks = 64 #Ê Tasks per node = 16 #Ê Tasks per die = 4 #Ê Stride = 2 # LPLANE NSIM NPAR Time (s) .TRUE. 1 1 27.5 .TRUE. 1 4 27.4 .TRUE. 1 8 29.0 .TRUE. 8 1 28.5 .TRUE. 8 4 28.3 .TRUE. 8 8 28.1 .TRUE. 16 1 28.2 .TRUE. 16 4 27.9 .TRUE. 16 8 28.9 .FALSE. 1 1 27.5 .FALSE. 1 4 28.8 .FALSE. 1 8 28.5 .FALSE. 8 1 28.4 .FALSE. 8 4 28.3 .FALSE. 8 8 28.2 .FALSE. 16 1 28.5 .FALSE. 16 4 28.3 .FALSE. 16 8 28.0 #ÊLiZnO_PureDFT benchmark # #Ê MPI Tasks = 128 #Ê Tasks per node = 16 #Ê Tasks per die = 4 #Ê Stride = 2 # LPLANE NSIM NPAR Time (s) .TRUE. 1 1 28.1 .TRUE. 1 4 28.0 .TRUE. 1 8 27.7 .TRUE. 1 16 26.9 .TRUE. 8 1 26.8 .TRUE. 8 4 26.5 .TRUE. 8 8 26.1 .TRUE. 8 16 27.6 .TRUE. 16 1 27.8 .TRUE. 16 4 27.4 .TRUE. 16 8 29.8 .TRUE. 16 16 27.4 .FALSE. 1 1 28.6 .FALSE. 1 4 28.5 .FALSE. 1 8 31.0 .FALSE. 1 16 27.8 .FALSE. 8 1 27.5 .FALSE. 8 4 27.2 .FALSE. 8 8 27.9 .FALSE. 8 16 26.8 .FALSE. 16 1 27.2 .FALSE. 16 4 26.7 .FALSE. 16 8 26.5 .FALSE. 16 16 26.6