diff --git a/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow b/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow index 432c666c70bb992add834b570af77b1dbea5e1a0..e403175e7a2174f8e1338b6dac24d5cea9a14680 100644 --- a/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow +++ b/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow @@ -18,7 +18,7 @@ neigh_modify every 1 delay 0 check no once no timestep 0.001 compute dpdU all dpd -variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[1]+press*vol +variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]+press*vol thermo 1 thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc diff --git a/examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference b/examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference index e36c31774693e080a9f897dc7e2257214eb63dc7..7a5478aaa88d1cbbca827ccc0b9b6671f825884a 100644 --- a/examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference +++ b/examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference @@ -22,7 +22,7 @@ neigh_modify every 1 delay 0 check no once no timestep 0.001 compute dpdU all dpd -variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[1]+press*vol +variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]+press*vol thermo 1 thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc @@ -34,129 +34,137 @@ fix 2 all eos/cv 0.0005 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 22 22 22 -Memory usage per processor = 6.48143 Mbytes + binsize = 6, bins = 22 22 22 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair dpd/fdt/energy, perpetual + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix shardlow, perpetual, ssa + pair build: half/bin/newton/ssa + stencil: half/bin/3d/newton/ssa + bin: ssa +Memory usage per processor = 8.55503 Mbytes Step Temp 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129.0000114282 129.0000114282 129.0000114282 + 100 245.7500657390 2821.2735939427 2146689.5821165247 2638.3375549051 321.5958367642 6056403104.3106222153 129.0000116603 129.0000116603 129.0000116603 +Loop time of 5.22601 on 1 procs for 100 steps with 10125 atoms -Performance: 2.133 ns/day, 11.250 hours/ns, 24.691 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.653 ns/day, 14.517 hours/ns, 19.135 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 11.50 -Neigh | 1.4713 | 1.4713 | 1.4713 | 0.0 | 36.33 -Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 1.37 -Output | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.28 -Modify | 2.0158 | 2.0158 | 2.0158 | 0.0 | 49.77 -Other | | 0.03004 | | | 0.74 +Pair | 0.44045 | 0.44045 | 0.44045 | 0.0 | 8.43 +Neigh | 2.669 | 2.669 | 2.669 | 0.0 | 51.07 +Comm | 0.056143 | 0.056143 | 0.056143 | 0.0 | 1.07 +Output | 0.012469 | 0.012469 | 0.012469 | 0.0 | 0.24 +Modify | 2.0163 | 2.0163 | 2.0163 | 0.0 | 38.58 +Other | | 0.03168 | | | 0.61 Nlocal: 10125 ave 10125 max 10125 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -172,4 +180,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:05