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Commit 1b9e50c8 authored by sjplimp's avatar sjplimp Committed by GitHub
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Merge pull request #331 from timattox/USER-DPD_fix_example_typo 

USER-DPD: fix a typo in the DPD-H example input; update reference output.
parents 252e07e0 d06688bb
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examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow
+ 1
− 1
View file @ 1b9e50c8
...@@ -18,7 +18,7 @@ neigh_modify every 1 delay 0 check no once no ...@@ -18,7 +18,7 @@ neigh_modify every 1 delay 0 check no once no
timestep 0.001 timestep 0.001
compute dpdU all dpd 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 1
thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc
......
examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference
+ 123
− 115
View file @ 1b9e50c8
...@@ -22,7 +22,7 @@ neigh_modify every 1 delay 0 check no once no ...@@ -22,7 +22,7 @@ neigh_modify every 1 delay 0 check no once no
timestep 0.001 timestep 0.001
compute dpdU all dpd 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 1
thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc 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 ...@@ -34,129 +34,137 @@ fix 2 all eos/cv 0.0005
run 100 run 100
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check no update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12 master list distance cutoff = 12
ghost atom cutoff = 12 ghost atom cutoff = 12
binsize = 6 -> bins = 22 22 22 binsize = 6, bins = 22 22 22
Memory usage per processor = 6.48143 Mbytes 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 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 0 239.4274282976 2817.4421750949 2146689.0000000000 2639.8225470740 313.3218455755 6048176597.3066034317 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 1 239.4771405316 2817.4798146419 2146689.0000581890 2639.8304543632 313.3869004818 6048257397.8720483780 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 2 239.5643955010 2817.5423194969 2146689.0002327557 2639.8379071907 313.5010849268 6048391576.8485937119 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 3 239.6633839196 2817.6123662396 2146689.0005237064 2639.8445238058 313.6306241122 6048541946.2404479980 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 4 239.5371222027 2817.5355424336 2146689.0009310376 2639.8505035043 313.4653942786 6048377030.5689325333 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 5 239.6512678169 2817.6153097076 2146689.0014547524 2639.8561498340 313.6147686202 6048548267.5742130280 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 6 239.5617886781 2817.5624195435 2146689.0020948485 2639.8617493725 313.4976735610 6048434730.6441593170 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 7 239.5228587856 2817.5420009502 2146689.0028513218 2639.8666590407 313.4467287471 6048390900.4058599472 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 8 239.6066877934 2817.6008649264 2146689.0037241788 2639.8710757645 313.5564298772 6048517265.5155982971 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 9 239.5719861485 2817.5823530300 2146689.0047134170 2639.8752557893 313.5110182737 6048477529.0184717178 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 10 239.5800176776 2817.5915671176 2146689.0058190385 2639.8793778438 313.5215285712 6048497311.9141387939 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 11 239.6299830954 2817.6281223139 2146689.0070410441 2639.8829762049 313.5869148014 6048575787.9953098297 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 12 239.6011995911 2817.6132377273 2146689.0083794324 2639.8860704236 313.5492478526 6048543839.1878814697 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 13 239.6407681166 2817.6427924824 2146689.0098342048 2639.8889816934 313.6010284005 6048607288.1548709869 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 14 239.6981172055 2817.6844100046 2146689.0114053637 2639.8913405110 313.6760771219 6048696632.4595127106 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 15 239.8563971968 2817.7922519039 2146689.0130929090 2639.8934358481 313.8832070208 6048928140.2348766327 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 16 239.8561894618 2817.7971208196 2146689.0148968464 2639.8950496967 313.8829351726 6048938597.3658657074 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 17 239.8816520361 2817.8185621543 2146689.0168171758 2639.8961257823 313.9162562538 6048984630.6545839310 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 18 239.9099966096 2817.8417368960 2146689.0188538977 2639.8965743204 313.9533488047 6049034385.3571958542 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 19 240.0514024347 2817.9389205774 2146689.0210070144 2639.8966103811 314.1383966683 6049243014.5661621094 129.0000004208 129.0000004208 129.0000004208
20 239.8802541140 2817.8327386176 2146689.0232765260 2639.8962085210 313.9144268914 6049015081.9802341461 129.0000004662 129.0000004662 129.0000004662 20 239.8802541140 2817.8327386176 2146689.0232765260 2639.8962085210 313.9144268914 6049015081.3139505386 129.0000004662 129.0000004662 129.0000004662
21 239.8462621903 2817.8160306167 2146689.0256624296 2639.8953174755 313.8699440502 6048979221.7758703232 129.0000005140 129.0000005140 129.0000005140 21 239.8462621903 2817.8160306167 2146689.0256624296 2639.8953174755 313.8699440502 6048979221.1549577713 129.0000005140 129.0000005140 129.0000005140
22 240.0487944678 2817.9533849157 2146689.0281647225 2639.8938590354 314.1349838054 6049274086.0571212769 129.0000005642 129.0000005642 129.0000005642 22 240.0487944678 2817.9533849157 2146689.0281647225 2639.8938590354 314.1349838054 6049274085.1726217270 129.0000005642 129.0000005642 129.0000005642
23 240.0966314441 2817.9897873787 2146689.0307834130 2639.8918104774 314.1975846937 6049352238.2649183273 129.0000006166 129.0000006166 129.0000006166 23 240.0966314441 2817.9897873787 2146689.0307834130 2639.8918104774 314.1975846937 6049352237.3198652267 129.0000006166 129.0000006166 129.0000006166
24 240.1765312516 2818.0463843765 2146689.0335185044 2639.8891292321 314.3021439554 6049473742.2287187576 129.0000006714 129.0000006714 129.0000006714 24 240.1765312516 2818.0463843765 2146689.0335185044 2639.8891292321 314.3021439554 6049473741.1817827225 129.0000006714 129.0000006714 129.0000006714
25 240.1500705973 2818.0336048048 2146689.0363699966 2639.8858785483 314.2675167572 6049446316.4600162506 129.0000007285 129.0000007285 129.0000007285 25 240.1500705973 2818.0336048048 2146689.0363699966 2639.8858785483 314.2675167572 6049446315.4509468079 129.0000007285 129.0000007285 129.0000007285
26 240.2681423500 2818.1151708195 2146689.0393378921 2639.8825176506 314.4220289603 6049621421.8445177078 129.0000007880 129.0000007880 129.0000007880 26 240.2681423500 2818.1151708195 2146689.0393378921 2639.8825176506 314.4220289603 6049621420.6842966080 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 27 240.4728815247 2818.2527327079 2146689.0424221945 2639.8784158747 314.6899567267 6049916731.9748563766 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 28 240.4793027032 2818.2613348477 2146689.0456229053 2639.8736089473 314.6983596717 6049935207.1145420074 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 29 240.5020619198 2818.2805472685 2146689.0489400285 2639.8681043704 314.7281430587 6049976459.5562763214 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 30 240.5513721776 2818.3167157263 2146689.0523735629 2639.8623484053 314.7926719270 6050054111.6652946472 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 31 240.7340393104 2818.4391703712 2146689.0559235099 2639.8563442170 315.0317155636 6050316993.7162160873 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 32 240.8254719483 2818.5014640740 2146689.0595898777 2639.8498122053 315.1513670299 6050450729.2599506378 129.0000011936 129.0000011936 129.0000011936
33 240.9681573541 2818.5965480750 2146689.0633726656 2639.8425779528 315.3380893908 6050654857.7432861328 129.0000012694 129.0000012694 129.0000012694 33 240.9681573541 2818.5965480750 2146689.0633726656 2639.8425779528 315.3380893908 6050654855.7068986893 129.0000012694 129.0000012694 129.0000012694
34 241.0039494187 2818.6217008564 2146689.0672718794 2639.8347174393 315.3849279499 6050708863.9733209610 129.0000013475 129.0000013475 129.0000013475 34 241.0039494187 2818.6217008564 2146689.0672718794 2639.8347174393 315.3849279499 6050708861.8979463577 129.0000013475 129.0000013475 129.0000013475
35 241.0314566197 2818.6411150538 2146689.0712875174 2639.8262983643 315.4209246902 6050750551.5649127960 129.0000014279 129.0000014279 129.0000014279 35 241.0314566197 2818.6411150538 2146689.0712875174 2639.8262983643 315.4209246902 6050750549.4619541168 129.0000014279 129.0000014279 129.0000014279
36 241.0829173424 2818.6763455617 2146689.0754195810 2639.8174397481 315.4882677207 6050826192.2165899277 129.0000015107 129.0000015107 129.0000015107 36 241.0829173424 2818.6763455617 2146689.0754195810 2639.8174397481 315.4882677207 6050826190.0551443100 129.0000015107 129.0000015107 129.0000015107
37 241.2845682012 2818.8087982181 2146689.0796680767 2639.8080129872 315.7521540252 6051110539.1171846390 129.0000015958 129.0000015958 129.0000015958 37 241.2845682012 2818.8087982181 2146689.0796680767 2639.8080129872 315.7521540252 6051110536.7012710571 129.0000015958 129.0000015958 129.0000015958
38 241.3214712920 2818.8336260248 2146689.0840330068 2639.7981963574 315.8004465062 6051163849.0412235260 129.0000016833 129.0000016833 129.0000016833 38 241.3214712920 2818.8336260248 2146689.0840330068 2639.7981963574 315.8004465062 6051163846.5868301392 129.0000016833 129.0000016833 129.0000016833
39 241.3392127125 2818.8456991528 2146689.0885143690 2639.7879618658 315.8236634561 6051189778.9386901855 129.0000017730 129.0000017730 129.0000017730 39 241.3392127125 2818.8456991528 2146689.0885143690 2639.7879618658 315.8236634561 6051189776.4712991714 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 40 241.5383770555 2818.9753950055 2146689.0931121684 2639.7769824244 316.0842958321 6051468206.1039972305 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 41 241.5059730674 2818.9543817992 2146689.0978264087 2639.7656512498 316.0418910106 6051423110.5725250244 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 42 241.3907605672 2818.8793800508 2146689.1026570834 2639.7541331920 315.8911205101 6051262118.7541017532 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 43 241.5095917610 2818.9559595711 2146689.1076041958 2639.7424355740 316.0466265406 6051426525.1214485168 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 44 241.6271631762 2819.0312325531 2146689.1126677482 2639.7297705654 316.2004839873 6051588127.0861988068 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 45 241.5702411838 2818.9923790176 2146689.1178477411 2639.7163554760 316.1259941770 6051504735.2269029617 129.0000023606 129.0000023606 129.0000023606
46 241.7029985068 2819.0771124986 2146689.1231441777 2639.7024246704 316.2997243538 6051686649.4576120377 129.0000024667 129.0000024667 129.0000024667 46 241.7029985068 2819.0771124986 2146689.1231441777 2639.7024246704 316.2997243538 6051686646.5996389389 129.0000024667 129.0000024667 129.0000024667
47 241.7966144965 2819.1357830868 2146689.1285570571 2639.6882106593 316.4222330191 6051812612.3391046524 129.0000025751 129.0000025751 129.0000025751 47 241.7966144965 2819.1357830868 2146689.1285570571 2639.6882106593 316.4222330191 6051812609.3728218079 129.0000025751 129.0000025751 129.0000025751
48 241.8573480255 2819.1726205120 2146689.1340863821 2639.6735287925 316.5017107195 6051891706.4921989441 129.0000026859 129.0000026859 129.0000026859 48 241.8573480255 2819.1726205120 2146689.1340863821 2639.6735287925 316.5017107195 6051891703.4611186981 129.0000026859 129.0000026859 129.0000026859
49 241.9611147338 2819.2374095379 2146689.1397321564 2639.6583357477 316.6375029166 6052030804.4275226593 129.0000027990 129.0000027990 129.0000027990 49 241.9611147338 2819.2374095379 2146689.1397321564 2639.6583357477 316.6375029166 6052030801.2758235931 129.0000027990 129.0000027990 129.0000027990
50 242.1023518806 2819.3259059811 2146689.1454943856 2639.6424863169 316.8223300428 6052220795.1955394745 129.0000029144 129.0000029144 129.0000029144 50 242.1023518806 2819.3259059811 2146689.1454943856 2639.6424863169 316.8223300428 6052220791.8748512268 129.0000029144 129.0000029144 129.0000029144
51 242.1174105473 2819.3319633044 2146689.1513730693 2639.6264141131 316.8420362613 6052233814.9634265900 129.0000030321 129.0000030321 129.0000030321 51 242.1174105473 2819.3319633044 2146689.1513730693 2639.6264141131 316.8420362613 6052233811.6391019821 129.0000030321 129.0000030321 129.0000030321
52 242.2534914901 2819.4164594322 2146689.1573682069 2639.6098392670 317.0201158259 6052415218.9485445023 129.0000031522 129.0000031522 129.0000031522 52 242.2534914901 2819.4164594322 2146689.1573682069 2639.6098392671 317.0201158259 6052415215.4627037048 129.0000031522 129.0000031522 129.0000031522
53 242.3504633236 2819.4754119996 2146689.1634798055 2639.5930076506 317.1470160479 6052541789.1274013519 129.0000032746 129.0000032746 129.0000032746 53 242.3504633236 2819.4754119996 2146689.1634798055 2639.5930076506 317.1470160479 6052541785.5314817429 129.0000032746 129.0000032746 129.0000032746
54 242.2982323323 2819.4368568264 2146689.1697078613 2639.5756353782 317.0786650211 6052459040.6286897659 129.0000033994 129.0000033994 129.0000033994 54 242.2982323323 2819.4368568264 2146689.1697078613 2639.5756353782 317.0786650211 6052459037.1184797287 129.0000033994 129.0000033994 129.0000033994
55 242.3452896272 2819.4623310219 2146689.1760523771 2639.5575918586 317.1402455951 6052513743.7400159836 129.0000035265 129.0000035265 129.0000035265 55 242.3452896272 2819.4623310219 2146689.1760523771 2639.5575918586 317.1402455951 6052513740.1862611771 129.0000035265 129.0000035265 129.0000035265
56 242.4181903333 2819.5048897011 2146689.1825133534 2639.5390347547 317.2356456249 6052605122.2894439697 129.0000036559 129.0000036559 129.0000036559 56 242.4181903333 2819.5048897011 2146689.1825133534 2639.5390347547 317.2356456249 6052605118.6588287354 129.0000036559 129.0000036559 129.0000036559
57 242.5317091656 2819.5739975787 2146689.1890907930 2639.5199828249 317.3841997413 6052753494.0979280472 129.0000037876 129.0000037876 129.0000037876 57 242.5317091656 2819.5739975787 2146689.1890907930 2639.5199828249 317.3841997413 6052753490.3378009796 129.0000037876 129.0000037876 129.0000037876
58 242.5478978740 2819.5796954935 2146689.1957846982 2639.5006137388 317.4053847660 6052765744.6257629395 129.0000039217 129.0000039217 129.0000039217 58 242.5478978740 2819.5796954935 2146689.1957846982 2639.5006137388 317.4053847660 6052765740.8638200760 129.0000039217 129.0000039217 129.0000039217
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76 243.7457279618 2820.2454531429 2146689.3361921217 2639.0963868224 318.9729008040 6054195316.5254154205 129.0000067342 129.0000067342 129.0000067342 76 243.7457279618 2820.2454531429 2146689.3361921217 2639.0963868224 318.9729008040 6054195311.5999307632 129.0000067342 129.0000067342 129.0000067342
77 243.8345031069 2820.2948644965 2146689.3450991292 2639.0700900389 319.0890745962 6054301412.5615310669 129.0000069126 129.0000069126 129.0000069126 77 243.8345031069 2820.2948644965 2146689.3450991292 2639.0700900389 319.0890745962 6054301407.5461502075 129.0000069126 129.0000069126 129.0000069126
78 244.0193931195 2820.4067881628 2146689.3541226317 2639.0435094409 319.3310271594 6054541703.5689058304 129.0000070934 129.0000070934 129.0000070934 78 244.0193931195 2820.4067881628 2146689.3541226317 2639.0435094409 319.3310271594 6054541698.3381366730 129.0000070934 129.0000070934 129.0000070934
79 243.9919100078 2820.3799166166 2146689.3632626338 2639.0164249037 319.2950619430 6054484044.4218587875 129.0000072765 129.0000072765 129.0000072765 79 243.9919100078 2820.3799166166 2146689.3632626338 2639.0164249037 319.2950619430 6054484039.2541246414 129.0000072765 129.0000072765 129.0000072765
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81 244.1334315951 2820.4535208568 2146689.3818921377 2638.9608330195 319.4802612965 6054642102.5347270966 129.0000076496 129.0000076496 129.0000076496 81 244.1334315951 2820.4535208568 2146689.3818921377 2638.9608330195 319.4802612965 6054642097.2373485565 129.0000076496 129.0000076496 129.0000076496
82 244.3029520408 2820.5543485196 2146689.3913816395 2638.9318525796 319.7021007878 6054858575.1664342880 129.0000078397 129.0000078397 129.0000078397 82 244.3029520408 2820.5543485196 2146689.3913816395 2638.9318525796 319.7021007878 6054858569.6761827469 129.0000078397 129.0000078397 129.0000078397
83 244.3445761189 2820.5713690935 2146689.4009876498 2638.9021684795 319.7565712929 6054895140.1710596085 129.0000080321 129.0000080321 129.0000080321 83 244.3445761189 2820.5713690935 2146689.4009876498 2638.9021684795 319.7565712929 6054895134.6560049057 129.0000080321 129.0000080321 129.0000080321
84 244.2696671559 2820.5125763350 2146689.4107101629 2638.8720941742 319.6585431986 6054768957.6739044189 129.0000082269 129.0000082269 129.0000082269 84 244.2696671559 2820.5125763350 2146689.4107101629 2638.8720941742 319.6585431986 6054768952.2869329453 129.0000082269 129.0000082269 129.0000082269
85 244.5161919319 2820.6629431352 2146689.4205491822 2638.8415194387 319.9811528443 6055091776.5361995697 129.0000084240 129.0000084240 129.0000084240 85 244.5161919319 2820.6629431352 2146689.4205491822 2638.8415194387 319.9811528443 6055091770.8571672440 129.0000084240 129.0000084240 129.0000084240
86 244.5641090282 2820.6838080201 2146689.4305047127 2638.8103612394 320.0438585800 6055136595.0767974854 129.0000086234 129.0000086234 129.0000086234 86 244.5641090282 2820.6838080201 2146689.4305047127 2638.8103612394 320.0438585800 6055136589.3662166595 129.0000086234 129.0000086234 129.0000086234
87 244.5348240638 2820.6541129118 2146689.4405767513 2638.7789728309 320.0055354056 6055072877.2416200638 129.0000088251 129.0000088251 129.0000088251 87 244.5348240638 2820.6541129118 2146689.4405767513 2638.7789728309 320.0055354056 6055072871.6007261276 129.0000088251 129.0000088251 129.0000088251
88 244.6939431427 2820.7468233396 2146689.4507653015 2638.7470269267 320.2137633592 6055271926.6536149979 129.0000090292 129.0000090292 129.0000090292 88 244.6939431427 2820.7468233396 2146689.4507653015 2638.7470269267 320.2137633592 6055271920.8364210129 129.0000090292 129.0000090292 129.0000090292
89 244.8800201091 2820.8567117003 2146689.4610703662 2638.7147520097 320.4572692055 6055507852.1186332703 129.0000092356 129.0000092356 129.0000092356 89 244.8800201091 2820.8567117003 2146689.4610703662 2638.7147520097 320.4572692055 6055507846.0901927948 129.0000092356 129.0000092356 129.0000092356
90 244.8804280382 2820.8451141876 2146689.4714919478 2638.6820441173 320.4578030336 6055482985.2258749008 129.0000094444 129.0000094444 129.0000094444 90 244.8804280382 2820.8451141876 2146689.4714919478 2638.6820441173 320.4578030336 6055482979.2295818329 129.0000094444 129.0000094444 129.0000094444
91 244.9558851986 2820.8815975090 2146689.4820300462 2638.6491836104 320.5565485155 6055561333.3803453445 129.0000096555 129.0000096555 129.0000096555 91 244.9558851986 2820.8815975090 2146689.4820300462 2638.6491836104 320.5565485155 6055561327.3181543350 129.0000096555 129.0000096555 129.0000096555
92 244.9965893140 2820.8949614294 2146689.4926846647 2638.6159817170 320.6098151301 6055590051.6433181763 129.0000098689 129.0000098689 129.0000098689 92 244.9965893140 2820.8949614294 2146689.4926846647 2638.6159817170 320.6098151301 6055590045.5610351562 129.0000098689 129.0000098689 129.0000098689
93 245.1381056687 2820.9732811388 2146689.5034558061 2638.5824451870 320.7950076360 6055758210.2774200439 129.0000100846 129.0000100846 129.0000100846 93 245.1381056687 2820.9732811388 2146689.5034558061 2638.5824451870 320.7950076360 6055758204.0434722900 129.0000100846 129.0000100846 129.0000100846
94 245.2954807041 2821.0619342131 2146689.5143434699 2638.5485198222 321.0009532826 6055948551.7882709503 129.0000103027 129.0000103027 129.0000103027 94 245.2954807041 2821.0619342131 2146689.5143434699 2638.5485198222 321.0009532826 6055948545.3822879791 129.0000103027 129.0000103027 129.0000103027
95 245.3535822199 2821.0860553731 2146689.5253476589 2638.5144817512 321.0769866522 6056000363.5151576996 129.0000105232 129.0000105232 129.0000105232 95 245.3535822199 2821.0860553731 2146689.5253476589 2638.5144817512 321.0769866522 6056000357.0671482086 129.0000105232 129.0000105232 129.0000105232
96 245.5013476026 2821.1682908185 2146689.5364683764 2638.4801107361 321.2703568219 6056176929.0169925690 129.0000107459 129.0000107459 129.0000107459 96 245.5013476026 2821.1682908185 2146689.5364683764 2638.4801107361 321.2703568219 6056176922.4099712372 129.0000107459 129.0000107459 129.0000107459
97 245.4166531417 2821.0989038023 2146689.5477056229 2638.4453663061 321.1595231342 6056028008.1910057068 129.0000109710 129.0000109710 129.0000109710 97 245.4166531417 2821.0989038023 2146689.5477056229 2638.4453663061 321.1595231342 6056028001.7295455933 129.0000109710 129.0000109710 129.0000109710
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99 245.4532592994 2821.0946353191 2146689.5705296928 2638.3738037546 321.2074270397 6056018909.4480972290 129.0000114282 129.0000114282 129.0000114282 99 245.4532592994 2821.0946353191 2146689.5705296928 2638.3738037546 321.2074270397 6056018903.0102539062 129.0000114282 129.0000114282 129.0000114282
100 245.7500657390 2821.2735939427 2146689.5821165247 2638.3375549051 321.5958367642 6056403111.1006488800 129.0000116603 129.0000116603 129.0000116603 100 245.7500657390 2821.2735939427 2146689.5821165247 2638.3375549051 321.5958367642 6056403104.3106222153 129.0000116603 129.0000116603 129.0000116603
Loop time of 4.05006 on 1 procs for 100 steps with 10125 atoms 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 Performance: 1.653 ns/day, 14.517 hours/ns, 19.135 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads 99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 11.50 Pair | 0.44045 | 0.44045 | 0.44045 | 0.0 | 8.43
Neigh | 1.4713 | 1.4713 | 1.4713 | 0.0 | 36.33 Neigh | 2.669 | 2.669 | 2.669 | 0.0 | 51.07
Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 1.37 Comm | 0.056143 | 0.056143 | 0.056143 | 0.0 | 1.07
Output | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.28 Output | 0.012469 | 0.012469 | 0.012469 | 0.0 | 0.24
Modify | 2.0158 | 2.0158 | 2.0158 | 0.0 | 49.77 Modify | 2.0163 | 2.0163 | 2.0163 | 0.0 | 38.58
Other | | 0.03004 | | | 0.74 Other | | 0.03168 | | | 0.61
Nlocal: 10125 ave 10125 max 10125 min Nlocal: 10125 ave 10125 max 10125 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
...@@ -172,4 +180,4 @@ Dangerous builds not checked ...@@ -172,4 +180,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04 Total wall time: 0:00:05
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