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
