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

# TiO2 benchmark
#
#        MPI Tasks = 128
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# TiO2 benchmark
#
#        MPI Tasks = 256
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# TiO2 benchmark
#
#        MPI Tasks = 512
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# TiO2 benchmark
#
#        MPI Tasks = 1024
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# TiO2 benchmark
#
#        MPI Tasks = 128
#   Tasks per node = 16
#    Tasks per die = 4
#           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
# TiO2 benchmark
#
#        MPI Tasks = 256
#   Tasks per node = 16
#    Tasks per die = 4
#           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
# TiO2 benchmark
#
#        MPI Tasks = 512
#   Tasks per node = 16
#    Tasks per die = 4
#           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

# LiZnO_PureDFT benchmark
#
#        MPI Tasks = 32
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# LiZnO_PureDFT benchmark
#
#        MPI Tasks = 64
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# LiZnO_PureDFT benchmark
#
#        MPI Tasks = 128
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# LiZnO_PureDFT benchmark
#
#        MPI Tasks = 256
#   Tasks per node = 32
#    Tasks per die = 8
#           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
# LiZnO_PureDFT benchmark
#
#        MPI Tasks = 32
#   Tasks per node = 16
#    Tasks per die = 4
#           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
# LiZnO_PureDFT benchmark
#
#        MPI Tasks = 64
#   Tasks per node = 16
#    Tasks per die = 4
#           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
# LiZnO_PureDFT benchmark
#
#        MPI Tasks = 128
#   Tasks per node = 16
#    Tasks per die = 4
#           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