From 297f31387fcf0fa83cb1d7779ec1787d258cb328 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 23 Jun 2016 10:15:29 -0400 Subject: [PATCH] Restore use of "atom_style atomic" in two of the USER-DPD examples. --- examples/USER/dpd/dpd-shardlow/data.dpd | 2000 ++++++++--------- .../USER/dpd/dpd-shardlow/in.dpd-shardlow | 4 +- examples/USER/dpd/dpd-shardlow/log.reference | 22 +- examples/USER/dpd/dpdp-shardlow/data.dpd | 2000 ++++++++--------- .../USER/dpd/dpdp-shardlow/in.dpdp-shardlow | 4 +- examples/USER/dpd/dpdp-shardlow/log.reference | 22 +- 6 files changed, 2026 insertions(+), 2026 deletions(-) diff --git a/examples/USER/dpd/dpd-shardlow/data.dpd b/examples/USER/dpd/dpd-shardlow/data.dpd index b18b5795e8..77119ec9c9 100644 --- a/examples/USER/dpd/dpd-shardlow/data.dpd +++ b/examples/USER/dpd/dpd-shardlow/data.dpd @@ -13,1006 +13,1006 @@ Masses Atoms -808 1 3.0000000000000000e+02 3.1126920919683769e+00 2.2216331538625722e+00 -4.0778149745654719e+00 0 0 1 -835 1 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5.2006476949600156e+01 4.3620284277381955e+01 0 0 0 +951 1 4.6425912917761337e+01 4.6613362859235714e+01 4.3600368229085475e+01 0 0 0 +787 1 4.9913618193087885e+01 4.8429936793222154e+01 3.8243189433959074e+01 0 0 0 +792 1 4.3177781757893861e+01 4.8135249528748467e+01 3.8124381820554618e+01 0 0 0 +985 1 4.3010227979726700e+01 5.2469580857307868e+01 4.3624355272537684e+01 0 0 0 +990 1 4.9778025234379832e+01 5.2441829920271402e+01 4.3645312118568910e+01 0 0 0 +948 1 5.2976241454525834e+01 4.6478638919167238e+01 4.3595989778072422e+01 0 0 0 +959 1 5.9935666832879591e+01 4.6474235093760043e+01 4.3427929146282523e+01 0 0 0 +800 1 5.6465110115577652e+01 4.8352769692852760e+01 3.8242552056693157e+01 0 0 0 +993 1 5.6239966081298327e+01 5.2239102790146205e+01 4.3585428685344894e+01 0 0 0 Velocities diff --git a/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow b/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow index 5da199e673..3f9db47e67 100644 --- a/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow +++ b/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow @@ -3,7 +3,7 @@ log log.dpd boundary p p p units metal -atom_style dpd +atom_style atomic # Can be either dpd or atomic read_data data.dpd comm_modify mode single vel yes @@ -24,4 +24,4 @@ thermo_modify format float %15.10f fix 1 all shardlow fix 2 all nve -run 100 +run 100 \ No newline at end of file diff --git a/examples/USER/dpd/dpd-shardlow/log.reference b/examples/USER/dpd/dpd-shardlow/log.reference index 78b374f3d3..1d7ca875cf 100644 --- a/examples/USER/dpd/dpd-shardlow/log.reference +++ b/examples/USER/dpd/dpd-shardlow/log.reference @@ -1,7 +1,7 @@ boundary p p p units metal -atom_style dpd +atom_style atomic # Can be either dpd or atomic read_data data.dpd orthogonal box = (-5.36874 -4.6558 -6.56118) to (61.4618 53.2342 46.2472) 1 by 1 by 1 MPI processor grid @@ -36,7 +36,7 @@ Neighbor list info ... master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 12 10 9 -Memory usage per processor = 3.15109 Mbytes +Memory usage per processor = 2.13692 Mbytes Step Temp PotEng KinEng TotEng 0 128.6667660382 263.2538386154 16.6148533499 279.8686919654 1 128.8781761686 263.2538784644 16.6421529271 279.8960313916 @@ -139,20 +139,20 @@ Step Temp PotEng KinEng TotEng 98 143.3138701934 263.4462347092 18.5062468701 281.9524815793 99 143.5996902366 263.4503180925 18.5431550652 281.9934731576 100 143.4332992914 263.4544359567 18.5216688552 281.9761048118 -Loop time of 0.31307 on 1 procs for 100 steps with 1000 atoms +Loop time of 0.3716 on 1 procs for 100 steps with 1000 atoms -Performance: 27.598 ns/day, 0.870 hours/ns, 319.418 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 23.251 ns/day, 1.032 hours/ns, 269.107 timesteps/s +100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.034904 | 0.034904 | 0.034904 | 0.0 | 11.15 -Neigh | 0.12831 | 0.12831 | 0.12831 | 0.0 | 40.98 -Comm | 0.007879 | 0.007879 | 0.007879 | 0.0 | 2.52 -Output | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.54 -Modify | 0.13762 | 0.13762 | 0.13762 | 0.0 | 43.96 -Other | | 0.002684 | | | 0.86 +Pair | 0.041291 | 0.041291 | 0.041291 | 0.0 | 11.11 +Neigh | 0.15672 | 0.15672 | 0.15672 | 0.0 | 42.17 +Comm | 0.0069661 | 0.0069661 | 0.0069661 | 0.0 | 1.87 +Output | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.51 +Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 43.44 +Other | | 0.00329 | | | 0.89 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/dpd/dpdp-shardlow/data.dpd b/examples/USER/dpd/dpdp-shardlow/data.dpd index b18b5795e8..77119ec9c9 100644 --- a/examples/USER/dpd/dpdp-shardlow/data.dpd +++ b/examples/USER/dpd/dpdp-shardlow/data.dpd @@ -13,1006 +13,1006 @@ Masses Atoms -808 1 3.0000000000000000e+02 3.1126920919683769e+00 2.2216331538625722e+00 -4.0778149745654719e+00 0 0 1 -835 1 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5.2006476949600156e+01 4.3620284277381955e+01 0 0 0 +951 1 4.6425912917761337e+01 4.6613362859235714e+01 4.3600368229085475e+01 0 0 0 +787 1 4.9913618193087885e+01 4.8429936793222154e+01 3.8243189433959074e+01 0 0 0 +792 1 4.3177781757893861e+01 4.8135249528748467e+01 3.8124381820554618e+01 0 0 0 +985 1 4.3010227979726700e+01 5.2469580857307868e+01 4.3624355272537684e+01 0 0 0 +990 1 4.9778025234379832e+01 5.2441829920271402e+01 4.3645312118568910e+01 0 0 0 +948 1 5.2976241454525834e+01 4.6478638919167238e+01 4.3595989778072422e+01 0 0 0 +959 1 5.9935666832879591e+01 4.6474235093760043e+01 4.3427929146282523e+01 0 0 0 +800 1 5.6465110115577652e+01 4.8352769692852760e+01 3.8242552056693157e+01 0 0 0 +993 1 5.6239966081298327e+01 5.2239102790146205e+01 4.3585428685344894e+01 0 0 0 Velocities diff --git a/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow b/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow index 8f2dff3acb..7f64d40312 100644 --- a/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow +++ b/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow @@ -3,7 +3,7 @@ log log.dpdp boundary p p p units metal -atom_style dpd +atom_style atomic # Can be either dpd or atomic read_data data.dpd comm_modify mode single vel yes @@ -24,4 +24,4 @@ thermo_modify format float %15.10f fix 1 all shardlow fix 0 all nph iso 0.0 0.0 1000.0 -run 100 +run 100 \ No newline at end of file diff --git a/examples/USER/dpd/dpdp-shardlow/log.reference b/examples/USER/dpd/dpdp-shardlow/log.reference index 08da0bb949..cd08de9423 100644 --- a/examples/USER/dpd/dpdp-shardlow/log.reference +++ b/examples/USER/dpd/dpdp-shardlow/log.reference @@ -1,7 +1,7 @@ boundary p p p units metal -atom_style dpd +atom_style atomic # Can be either dpd or atomic read_data data.dpd orthogonal box = (-5.36874 -4.6558 -6.56118) to (61.4618 53.2342 46.2472) 1 by 1 by 1 MPI processor grid @@ -36,7 +36,7 @@ Neighbor list info ... master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 12 10 9 -Memory usage per processor = 3.15109 Mbytes +Memory usage per processor = 2.13692 Mbytes Step Temp Press Volume PotEng KinEng TotEng Enthalpy Cella Cellb Cellc 0 128.6667660382 3065.7908751302 204306.2673181506 263.2538386154 16.6148533499 279.8686919654 670.8120681014 66.8305353589 57.8900140312 52.8084103339 1 128.8781761640 3065.9340218365 204306.2673289568 263.2538784443 16.6421529266 279.8960313709 670.8576613026 66.8305353600 57.8900140323 52.8084103348 @@ -139,20 +139,20 @@ Step Temp Press Volume PotEng KinEng TotEng Enthalpy Cella Cellb Cellc 98 143.3138195521 3070.2680530999 204306.3711695701 263.4460419232 18.5062403307 281.9522822539 673.4667779706 66.8305466824 57.8900238400 52.8084192816 99 143.5996384267 3070.3502690101 204306.3733002460 263.4501213575 18.5431483749 281.9932697324 673.5182535422 66.8305469148 57.8900240412 52.8084194652 100 143.4332465710 3070.1261458307 204306.3754525654 263.4542352328 18.5216620473 281.9758972802 673.4723054704 66.8305471495 57.8900242445 52.8084196506 -Loop time of 0.316642 on 1 procs for 100 steps with 1000 atoms +Loop time of 0.376651 on 1 procs for 100 steps with 1000 atoms -Performance: 27.286 ns/day, 0.880 hours/ns, 315.814 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 22.939 ns/day, 1.046 hours/ns, 265.498 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.036243 | 0.036243 | 0.036243 | 0.0 | 11.45 -Neigh | 0.12849 | 0.12849 | 0.12849 | 0.0 | 40.58 -Comm | 0.0078652 | 0.0078652 | 0.0078652 | 0.0 | 2.48 -Output | 0.0022752 | 0.0022752 | 0.0022752 | 0.0 | 0.72 -Modify | 0.13886 | 0.13886 | 0.13886 | 0.0 | 43.86 -Other | | 0.002903 | | | 0.92 +Pair | 0.04236 | 0.04236 | 0.04236 | 0.0 | 11.25 +Neigh | 0.15656 | 0.15656 | 0.15656 | 0.0 | 41.57 +Comm | 0.0069988 | 0.0069988 | 0.0069988 | 0.0 | 1.86 +Output | 0.0026455 | 0.0026455 | 0.0026455 | 0.0 | 0.70 +Modify | 0.1646 | 0.1646 | 0.1646 | 0.0 | 43.70 +Other | | 0.003486 | | | 0.93 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0