diff --git a/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow b/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow index 432c666c70..e403175e7a 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 e36c317746..7a5478aaa8 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 Press Volume PotEng KinEng v_totEnergy Cella Cellb Cellc - 0 239.4274282976 2817.4421750949 2146689.0000000000 2639.8225470740 313.3218455755 6048176597.3066043854 129.0000000000 129.0000000000 129.0000000000 - 1 239.4771405316 2817.4798146419 2146689.0000581890 2639.8304543632 313.3869004818 6048257397.9450111389 129.0000000012 129.0000000012 129.0000000012 - 2 239.5643955010 2817.5423194969 2146689.0002327557 2639.8379071907 313.5010849268 6048391577.0431985855 129.0000000047 129.0000000047 129.0000000047 - 3 239.6633839196 2817.6123662396 2146689.0005237064 2639.8445238058 313.6306241122 6048541946.5712032318 129.0000000105 129.0000000105 129.0000000105 - 4 239.5371222027 2817.5355424336 2146689.0009310376 2639.8505035043 313.4653942786 6048377030.7404460907 129.0000000186 129.0000000186 129.0000000186 - 5 239.6512678169 2817.6153097076 2146689.0014547524 2639.8561498340 313.6147686202 6048548267.9007377625 129.0000000291 129.0000000291 129.0000000291 - 6 239.5617886781 2817.5624195435 2146689.0020948485 2639.8617493725 313.4976735610 6048434730.8592004776 129.0000000420 129.0000000420 129.0000000420 - 7 239.5228587856 2817.5420009502 2146689.0028513218 2639.8666590407 313.4467287471 6048390900.5748577118 129.0000000571 129.0000000571 129.0000000571 - 8 239.6066877934 2817.6008649264 2146689.0037241788 2639.8710757645 313.5564298772 6048517265.7987136841 129.0000000746 129.0000000746 129.0000000746 - 9 239.5719861485 2817.5823530300 2146689.0047134170 2639.8752557893 313.5110182737 6048477529.2603597641 129.0000000944 129.0000000944 129.0000000944 - 10 239.5800176776 2817.5915671176 2146689.0058190385 2639.8793778438 313.5215285712 6048497312.1706552505 129.0000001166 129.0000001166 129.0000001166 - 11 239.6299830954 2817.6281223139 2146689.0070410441 2639.8829762049 313.5869148014 6048575788.3208351135 129.0000001410 129.0000001410 129.0000001410 - 12 239.6011995911 2817.6132377273 2146689.0083794324 2639.8860704236 313.5492478526 6048543839.4788360596 129.0000001678 129.0000001678 129.0000001678 - 13 239.6407681166 2817.6427924824 2146689.0098342048 2639.8889816934 313.6010284005 6048607288.5005025864 129.0000001970 129.0000001970 129.0000001970 - 14 239.6981172055 2817.6844100046 2146689.0114053637 2639.8913405110 313.6760771219 6048696632.8825626373 129.0000002285 129.0000002285 129.0000002285 - 15 239.8563971968 2817.7922519039 2146689.0130929090 2639.8934358481 313.8832070208 6048928140.8671455383 129.0000002623 129.0000002623 129.0000002623 - 16 239.8561894618 2817.7971208197 2146689.0148968464 2639.8950496967 313.8829351726 6048938597.9994916916 129.0000002984 129.0000002984 129.0000002984 - 17 239.8816520361 2817.8185621543 2146689.0168171758 2639.8961257823 313.9162562538 6048984631.3226108551 129.0000003369 129.0000003369 129.0000003369 - 18 239.9099966096 2817.8417368960 2146689.0188538977 2639.8965743204 313.9533488047 6049034386.0627622604 129.0000003777 129.0000003777 129.0000003777 - 19 240.0514024347 2817.9389205774 2146689.0210070144 2639.8966103811 314.1383966683 6049243015.4568052292 129.0000004208 129.0000004208 129.0000004208 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314.4220289603 6049621421.8445177078 129.0000007880 129.0000007880 129.0000007880 - 27 240.4728815247 2818.2527327079 2146689.0424221945 2639.8784158747 314.6899567267 6049916733.3989181519 129.0000008498 129.0000008498 129.0000008498 - 28 240.4793027032 2818.2613348477 2146689.0456229053 2639.8736089473 314.6983596717 6049935208.5421981812 129.0000009139 129.0000009139 129.0000009139 - 29 240.5020619198 2818.2805472685 2146689.0489400285 2639.8681043704 314.7281430587 6049976461.0082206726 129.0000009803 129.0000009803 129.0000009803 - 30 240.5513721776 2818.3167157263 2146689.0523735629 2639.8623484053 314.7926719270 6050054113.1760177612 129.0000010491 129.0000010491 129.0000010491 - 31 240.7340393104 2818.4391703712 2146689.0559235099 2639.8563442170 315.0317155636 6050316995.4599781036 129.0000011202 129.0000011202 129.0000011202 - 32 240.8254719483 2818.5014640740 2146689.0595898777 2639.8498122053 315.1513670299 6050450731.1168394089 129.0000011936 129.0000011936 129.0000011936 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315.8236634561 6051189778.9386901855 129.0000017730 129.0000017730 129.0000017730 - 40 241.5383770555 2818.9753950055 2146689.0931121684 2639.7769824244 316.0842958321 6051468208.8210506439 129.0000018651 129.0000018651 129.0000018651 - 41 241.5059730674 2818.9543817992 2146689.0978264087 2639.7656512498 316.0418910106 6051423113.2358427048 129.0000019595 129.0000019595 129.0000019595 - 42 241.3907605672 2818.8793800508 2146689.1026570834 2639.7541331920 315.8911205101 6051262121.2551422119 129.0000020563 129.0000020563 129.0000020563 - 43 241.5095917610 2818.9559595711 2146689.1076041958 2639.7424355740 316.0466265406 6051426527.7663059235 129.0000021554 129.0000021554 129.0000021554 - 44 241.6271631762 2819.0312325531 2146689.1126677482 2639.7297705654 316.2004839873 6051588129.8722610474 129.0000022568 129.0000022568 129.0000022568 - 45 241.5702411838 2818.9923790176 2146689.1178477411 2639.7163554760 316.1259941770 6051504737.9250564575 129.0000023606 129.0000023606 129.0000023606 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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