diff --git a/examples/colloid/log.colloid.15Jan10.linux.1 b/examples/colloid/log.colloid.15Jan10.linux.1 new file mode 100644 index 0000000000..4443bc4442 --- /dev/null +++ b/examples/colloid/log.colloid.15Jan10.linux.1 @@ -0,0 +1,120 @@ +LAMMPS (15 Jan 2010) +# Big colloid particles and small LJ particles + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +mass 1 9 +mass 2 1 + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 1.84805 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02 + 2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293 + 3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265 + 4000 2.0978894 0.0081401736 2.1036985 0.049192217 41664.559 + 5000 2.0428684 -0.00010722124 2.0404914 0.069391752 27239.613 + 6000 2.0019359 0.0031628998 2.0028745 0.094013179 20369.423 + 7000 1.9859909 0.0083584854 1.9921427 0.11907545 16950.719 + 8000 1.9844995 0.018823846 2.0011183 0.15140382 14935.157 + 9000 2.0136412 0.0025888284 2.0139927 0.1508535 13559.132 + 10000 2.024979 -0.0013617278 2.0213673 0.15704325 12420.294 + 11000 2.0057261 0.014666062 2.0181636 0.19581308 11367.173 + 12000 1.9956708 0.027177644 2.0206311 0.21321459 10459.36 + 13000 1.997959 0.021344943 2.0170839 0.22767396 9688.7235 + 14000 2.0053139 0.018752845 2.0218386 0.23937083 9035.5752 + 15000 2.0080175 0.016121788 2.0219082 0.27453929 8472.6599 + 16000 2.0134958 0.017190654 2.0284492 0.29545011 8018.8828 + 17000 1.9948094 0.030593329 2.0231862 0.31639324 7660.0205 + 18000 1.9888692 0.03866718 2.0253265 0.37624499 7343.9859 + 19000 2.0178864 0.015784628 2.0314289 0.36208151 7023.858 + 20000 1.9974336 0.034034531 2.0292487 0.36977001 6766.9639 + 21000 2.0075467 0.027457169 2.0327733 0.39171127 6515.3658 + 22000 1.9776525 0.056409217 2.0318644 0.45665965 6308.0579 + 23000 1.9868859 0.05125969 2.035938 0.45997816 6086.0284 + 24000 2.025575 0.024864929 2.0481893 0.4614688 5877.2914 + 25000 2.0229719 0.02993936 2.0506635 0.43975465 5678.5742 + 26000 2.0116839 0.040441814 2.0498905 0.56364223 5510.9392 + 27000 1.9927671 0.056780401 2.0473333 0.5435277 5418.0519 + 28000 2.0002455 0.048430948 2.0464539 0.54245177 5293.9817 + 29000 2.0027552 0.045188838 2.0457187 0.59393189 5149.2915 + 30000 2.0110981 0.04212224 2.0509858 0.53983977 5024.1603 + 31000 2.0103074 0.040614839 2.0486886 0.59127674 4968.3476 + 32000 2.0131878 0.034850997 2.0458019 0.54445776 4887.6392 + 33000 1.9795396 0.06888144 2.0462216 0.65710066 4759.8655 + 34000 2.0089206 0.044451973 2.0511405 0.61216346 4649.6158 + 35000 1.9852871 0.070975603 2.0540568 0.67074703 4575.8914 + 36000 1.9955339 0.069823373 2.06314 0.6720079 4498.8166 + 37000 2.0204607 0.039300432 2.0575161 0.60707297 4445.1332 + 38000 2.0066321 0.049640648 2.0540432 0.67871134 4366.3923 + 39000 1.9985924 0.072532872 2.0689046 0.77767565 4275.8245 + 40000 1.9910609 0.092339589 2.0811882 0.87608554 4203.2838 + 41000 1.9860042 0.10022021 2.0840177 0.86512783 4157.403 + 42000 2.0155072 0.068809689 2.0820775 0.80227153 4104.6347 + 43000 1.9766433 0.098409454 2.0728565 0.90326816 4041.9332 + 44000 1.9849649 0.075124531 2.0578839 0.90303861 3977.2148 + 45000 2.016926 0.053835025 2.06852 0.93357872 3939.6486 + 46000 2.0139764 0.062641204 2.0743798 0.92342056 3885.512 + 47000 2.00577 0.07951429 2.0830556 0.91383738 3864.1237 + 48000 2.0129787 0.091650954 2.102393 0.87567088 3815.2512 + 49000 2.0113794 0.085651277 2.0947959 0.8792936 3790.0177 + 50000 2.0081683 0.088519221 2.0944563 0.96671733 3739.3343 +Loop time of 12.9281 on 1 procs for 50000 steps with 900 atoms + +Pair time (%) = 7.46432 (57.7373) +Neigh time (%) = 1.48375 (11.477) +Comm time (%) = 0.328302 (2.53945) +Outpt time (%) = 0.343754 (2.65898) +Other time (%) = 3.30794 (25.5873) + +Nlocal: 900 ave 900 max 900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 604 ave 604 max 604 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6045 ave 6045 max 6045 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6045 +Ave neighs/atom = 6.71667 +Neighbor list builds = 2774 +Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.15Jan10.linux.4 b/examples/colloid/log.colloid.15Jan10.linux.4 new file mode 100644 index 0000000000..55df10b5fc --- /dev/null +++ b/examples/colloid/log.colloid.15Jan10.linux.4 @@ -0,0 +1,120 @@ +LAMMPS (15 Jan 2010) +# Big colloid particles and small LJ particles + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +mass 1 9 +mass 2 1 + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 1.72729 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02 + 2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293 + 3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265 + 4000 2.0978894 0.0081401738 2.1036985 0.049192217 41664.559 + 5000 2.0428684 -0.00010721686 2.0404914 0.069391753 27239.613 + 6000 2.0019422 0.0031508864 2.0028687 0.094008052 20369.42 + 7000 1.9804962 0.014232286 1.9925279 0.1213326 16950.471 + 8000 1.9799939 0.02110424 1.9988982 0.14355161 14946.998 + 9000 2.0086754 0.0075582088 2.0140018 0.15413456 13541.773 + 10000 2.0111846 0.014837261 2.0237872 0.17815644 12376.563 + 11000 2.0009867 0.023585324 2.0223487 0.18476862 11349.094 + 12000 2.0081888 0.021042968 2.0270005 0.20805315 10413.786 + 13000 2.0073242 0.022660628 2.0277545 0.2618024 9580.8617 + 14000 2.0132995 0.011098412 2.0221609 0.24241844 8955.2796 + 15000 1.9935123 0.027506763 2.018804 0.28347963 8481.1002 + 16000 2.0138701 0.010098081 2.0217306 0.27116735 8101.8048 + 17000 1.9961144 0.032341929 2.0262384 0.35173752 7726.2016 + 18000 2.0062141 0.017727613 2.0217126 0.31815455 7335.2691 + 19000 1.9722426 0.049842571 2.0198938 0.38305016 7017.8694 + 20000 2.0105249 0.025718126 2.0340091 0.39144988 6741.2107 + 21000 2.0202359 0.021844017 2.0398352 0.37267453 6490.7505 + 22000 2.0170475 0.027363384 2.0421698 0.3980519 6260.4648 + 23000 2.0002266 0.044664532 2.0426686 0.46416007 6036.0867 + 24000 2.0244857 0.018602855 2.0408391 0.44083256 5860.8857 + 25000 2.0155484 0.026604773 2.0399137 0.45089025 5705.4285 + 26000 2.0042083 0.038741004 2.0407225 0.50867855 5561.0521 + 27000 1.9890793 0.0499586 2.0368278 0.50693757 5431.3526 + 28000 2.0218464 0.03042568 2.0500256 0.50915338 5263.3705 + 29000 1.9873046 0.070059134 2.0551556 0.61561587 5138.5563 + 30000 2.0292021 0.023123832 2.0500712 0.56287385 5021.227 + 31000 1.9989274 0.056386862 2.0530932 0.62191836 4892.4219 + 32000 1.9785651 0.069403334 2.04577 0.6742955 4820.7949 + 33000 1.9876977 0.072553911 2.0580431 0.70765298 4749.2349 + 34000 1.9947836 0.07320354 2.0657708 0.70095294 4667.4497 + 35000 2.0136399 0.058792128 2.0701947 0.70766639 4572.4829 + 36000 2.0168328 0.054366679 2.0689586 0.72746701 4465.383 + 37000 2.0156725 0.058393266 2.0718261 0.67356394 4423.8328 + 38000 2.0069983 0.063326137 2.0680945 0.69973651 4367.1573 + 39000 1.9848816 0.069121229 2.0517974 0.8203791 4284.988 + 40000 2.0023359 0.060995146 2.0611062 0.79316005 4178.2125 + 41000 1.993631 0.070869533 2.0622854 0.83534613 4125.4539 + 42000 1.9734126 0.092315085 2.063535 0.90817003 4122.7493 + 43000 1.9855237 0.090960071 2.0742776 0.85735304 4071.5294 + 44000 2.0136311 0.069947968 2.0813417 0.84905758 3994.5619 + 45000 2.0118382 0.068803927 2.0784067 0.80982528 3931.1881 + 46000 2.0567836 0.034733386 2.0892317 0.82276486 3901.416 + 47000 1.990275 0.091141439 2.079205 0.9321676 3851.0061 + 48000 2.0059895 0.081535957 2.0852966 0.8686178 3826.0905 + 49000 2.0276188 0.060350089 2.085716 0.89407727 3786.439 + 50000 2.0129898 0.0842833 2.0950365 0.98615893 3740.8972 +Loop time of 28.5106 on 4 procs for 50000 steps with 900 atoms + +Pair time (%) = 2.29112 (8.03604) +Neigh time (%) = 0.42835 (1.50242) +Comm time (%) = 14.4108 (50.5454) +Outpt time (%) = 0.368388 (1.29211) +Other time (%) = 11.0119 (38.624) + +Nlocal: 225 ave 245 max 205 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 310.5 ave 320 max 292 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 1501 ave 1612 max 1344 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 6004 +Ave neighs/atom = 6.67111 +Neighbor list builds = 2778 +Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.7Jul09.linux.1 b/examples/colloid/log.colloid.7Jul09.linux.1 deleted file mode 100644 index d9709be41b..0000000000 --- a/examples/colloid/log.colloid.7Jul09.linux.1 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (7 Jul 2009) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 861 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Memory usage per processor = 1.84805 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 - 1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02 - 2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293 - 3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265 - 4000 2.0978894 0.0081401736 2.1036985 0.049192217 41664.559 - 5000 2.0428684 -0.00010722124 2.0404914 0.069391752 27239.613 - 6000 2.0019359 0.0031629011 2.0028745 0.094013179 20369.423 - 7000 1.9859909 0.0083584339 1.9921427 0.11907542 16950.719 - 8000 1.9832826 0.019951056 2.00103 0.15009141 14934.808 - 9000 2.007585 0.0072375678 2.012592 0.14953527 13558.338 - 10000 2.0259435 0.0016337814 2.0253262 0.15637743 12401.031 - 11000 2.0105051 0.014904466 2.0231757 0.19705414 11328.74 - 12000 2.0093272 0.0070162508 2.0141109 0.20057013 10443.614 - 13000 2.0172025 0.0044248294 2.019386 0.21618275 9663.6577 - 14000 1.9885379 0.035054758 2.0213832 0.27344 9045.3635 - 15000 1.998542 0.032944317 2.0292657 0.2882141 8531.3574 - 16000 2.0270967 0.010374314 2.0352187 0.28692376 8063.0829 - 17000 2.0087212 0.019376821 2.0258661 0.29693187 7715.1446 - 18000 2.0095494 0.017859203 2.0251758 0.32216506 7309.0033 - 19000 2.0006512 0.029832513 2.0282608 0.34920287 6963.1205 - 20000 1.9965962 0.039618087 2.0339959 0.3770502 6702.7378 - 21000 1.9980353 0.042083707 2.037899 0.39610541 6492.7199 - 22000 2.0224195 0.018472461 2.0386448 0.39700798 6267.6418 - 23000 2.0048375 0.034993203 2.0376031 0.46759268 6041.2459 - 24000 1.9910883 0.049603243 2.0384792 0.51773615 5822.59 - 25000 2.0126414 0.039074684 2.0494798 0.47641523 5662.4045 - 26000 2.0242174 0.029277444 2.0512457 0.47905687 5549.7868 - 27000 1.9950956 0.052523414 2.0454023 0.53068138 5421.5395 - 28000 1.981477 0.058076755 2.0373521 0.53959851 5275.8228 - 29000 2.0024747 0.038320732 2.0385705 0.52224452 5134.06 - 30000 2.0007792 0.047760615 2.0463167 0.63145756 5036.1307 - 31000 2.0019036 0.055940559 2.0556198 0.59651016 4926.361 - 32000 1.9934484 0.060276128 2.0515096 0.64266026 4830.4621 - 33000 1.9908726 0.063870788 2.0525313 0.69586484 4739.2709 - 34000 2.0073498 0.053511449 2.0586308 0.6149679 4675.1487 - 35000 2.0303562 0.03519066 2.0632909 0.62989508 4584.6423 - 36000 2.0056438 0.061207778 2.0646231 0.67282363 4486.0405 - 37000 1.9973662 0.071703731 2.0668506 0.70279674 4403.9761 - 38000 2.0141467 0.061219376 2.0731281 0.76079208 4350.9674 - 39000 2.0220074 0.047129374 2.0668901 0.70712043 4303.3537 - 40000 2.0429464 0.038774254 2.0794508 0.69745869 4217.7011 - 41000 2.013036 0.07198376 2.082783 0.79269295 4161.6299 - 42000 2.0336931 0.04101004 2.0724435 0.74401743 4125.1756 - 43000 1.9944078 0.07334152 2.0655333 0.8718649 4069.478 - 44000 1.969516 0.10437628 2.0717039 0.91962914 3989.4169 - 45000 1.9881846 0.09799424 2.0839697 0.88896958 3960.0161 - 46000 1.9698174 0.12257187 2.0902006 1.0056165 3898.8593 - 47000 2.0088631 0.07294967 2.0795807 0.91234274 3860.7266 - 48000 1.9900847 0.090683919 2.0785574 1.030267 3828.8677 - 49000 1.979942 0.089347932 2.06709 0.89972418 3792.6116 - 50000 2.0021028 0.083091671 2.0829699 0.92297934 3745.8376 -Loop time of 13.6269 on 1 procs for 50000 steps with 900 atoms - -Pair time (%) = 7.92059 (58.1247) -Neigh time (%) = 1.62628 (11.9344) -Comm time (%) = 0.388837 (2.85346) -Outpt time (%) = 0.345151 (2.53286) -Other time (%) = 3.34603 (24.5546) - -Nlocal: 900 ave 900 max 900 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 498 ave 498 max 498 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 6196 ave 6196 max 6196 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 6196 -Ave neighs/atom = 6.88444 -Neighbor list builds = 2769 -Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.7Jul09.linux.4 b/examples/colloid/log.colloid.7Jul09.linux.4 deleted file mode 100644 index bbcee90d95..0000000000 --- a/examples/colloid/log.colloid.7Jul09.linux.4 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (7 Jul 2009) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 861 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Memory usage per processor = 1.72729 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 - 1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02 - 2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293 - 3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265 - 4000 2.0978894 0.0081401739 2.1036985 0.049192217 41664.559 - 5000 2.0428684 -0.00010721795 2.0404914 0.069391752 27239.613 - 6000 2.0019425 0.0031728852 2.002891 0.094016766 20369.427 - 7000 1.9828854 0.011207105 1.9918893 0.1199569 16949.713 - 8000 1.9870461 0.011407921 1.9962462 0.13595355 14937.99 - 9000 2.0085955 0.0027457564 2.0091095 0.15136502 13514.043 - 10000 2.0238258 -0.0021763313 2.0194008 0.15758682 12357.414 - 11000 2.0241766 0.0039986104 2.0259261 0.18329195 11332.747 - 12000 2.004613 0.015391976 2.0177776 0.21538687 10470.543 - 13000 1.9815879 0.036006594 2.0153927 0.24919811 9695.0898 - 14000 2.0024493 0.013710169 2.0139345 0.25566922 8985.1219 - 15000 2.0043484 0.015214665 2.017336 0.27202849 8433.6955 - 16000 2.0007065 0.03736609 2.0358496 0.31398062 7977.3796 - 17000 1.9974488 0.035224172 2.0304536 0.3323164 7632.0346 - 18000 1.9822094 0.052533381 2.0325403 0.37760822 7337.8994 - 19000 1.9833033 0.046831681 2.0279314 0.36661606 7031.4607 - 20000 2.0225167 0.0097272078 2.0299966 0.34334951 6731.6068 - 21000 2.0036051 0.027880451 2.0292593 0.39374216 6461.4285 - 22000 2.0022247 0.032498478 2.0324985 0.43373127 6236.6369 - 23000 2.0125715 0.028394062 2.0387293 0.41815378 6053.4071 - 24000 2.021757 0.022936152 2.0424468 0.44080828 5873.0216 - 25000 2.0024031 0.04338606 2.0435643 0.45167645 5718.7978 - 26000 2.0166444 0.027021639 2.0414253 0.47976045 5577.4503 - 27000 1.9900556 0.055208774 2.0430532 0.54869714 5439.5717 - 28000 2.0188715 0.028299318 2.0449276 0.49992186 5295.0928 - 29000 1.9792633 0.061723057 2.0387871 0.59696941 5182.4028 - 30000 2.0056051 0.043115969 2.0464926 0.57166482 5039.9187 - 31000 1.9961677 0.049238121 2.0431878 0.59159988 4902.7896 - 32000 2.0319099 0.02358262 2.0532348 0.5628705 4802.0848 - 33000 2.0170639 0.037400766 2.0522235 0.603712 4727.3304 - 34000 1.9852792 0.073907076 2.0569804 0.65848142 4654.7451 - 35000 1.9613793 0.10469406 2.0638941 0.82771607 4574.4168 - 36000 1.9947309 0.065174832 2.0576893 0.67622787 4509.7284 - 37000 2.0122054 0.050098921 2.0600685 0.69670069 4424.3456 - 38000 1.9955683 0.068611225 2.0619622 0.76891502 4350.6543 - 39000 1.9918718 0.070781116 2.0604397 0.75222148 4298.0233 - 40000 1.9778712 0.085963636 2.0616372 0.81014747 4230.8951 - 41000 2.0038661 0.063074072 2.0647136 0.80389218 4180.8895 - 42000 2.0176584 0.064544906 2.0799615 0.85048972 4131.467 - 43000 2.0108234 0.073120026 2.0817092 0.84283763 4098.7267 - 44000 2.0072897 0.076129923 2.0811893 0.92920494 4023.507 - 45000 2.0018853 0.075521424 2.0751824 0.9362977 3942.996 - 46000 1.9964925 0.077345505 2.0716197 0.81819745 3892.6373 - 47000 2.0159247 0.060090634 2.0737754 0.87254182 3851.5981 - 48000 2.0013981 0.091124246 2.0902986 0.90418126 3813.9809 - 49000 1.9609979 0.13424526 2.0930643 1.1125922 3775.5521 - 50000 2.0193795 0.069623795 2.0867595 0.97575053 3741.3527 -Loop time of 30.7799 on 4 procs for 50000 steps with 900 atoms - -Pair time (%) = 2.2738 (7.38727) -Neigh time (%) = 0.441996 (1.43599) -Comm time (%) = 15.8351 (51.4462) -Outpt time (%) = 0.385077 (1.25107) -Other time (%) = 11.8439 (38.4795) - -Nlocal: 225 ave 252 max 210 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Nghost: 302.75 ave 323 max 293 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Neighs: 1470 ave 1577 max 1417 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 5880 -Ave neighs/atom = 6.53333 -Neighbor list builds = 2787 -Dangerous builds = 0 diff --git a/examples/crack/log.crack.7Jul09.linux.1 b/examples/crack/log.crack.15Jan10.linux.1 similarity index 94% rename from examples/crack/log.crack.7Jul09.linux.1 rename to examples/crack/log.crack.15Jan10.linux.1 index e645ae57a4..d1fc2614e9 100644 --- a/examples/crack/log.crack.7Jul09.linux.1 +++ b/examples/crack/log.crack.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2d LJ crack simulation dimension 2 @@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928 -Loop time of 12.9851 on 1 procs for 5000 steps with 8141 atoms +Loop time of 12.8443 on 1 procs for 5000 steps with 8141 atoms -Pair time (%) = 11.1447 (85.8263) -Neigh time (%) = 0.393222 (3.02825) -Comm time (%) = 0.00893497 (0.0688093) -Outpt time (%) = 0.125727 (0.96824) -Other time (%) = 1.31259 (10.1084) +Pair time (%) = 10.9333 (85.1221) +Neigh time (%) = 0.391694 (3.04956) +Comm time (%) = 0.00989413 (0.0770315) +Outpt time (%) = 0.20368 (1.58577) +Other time (%) = 1.30569 (10.1656) Nlocal: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/crack/log.crack.7Jul09.linux.4 b/examples/crack/log.crack.15Jan10.linux.4 similarity index 94% rename from examples/crack/log.crack.7Jul09.linux.4 rename to examples/crack/log.crack.15Jan10.linux.4 index 7fa51ce2f7..592bfd277e 100644 --- a/examples/crack/log.crack.7Jul09.linux.4 +++ b/examples/crack/log.crack.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2d LJ crack simulation dimension 2 @@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume 4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338 4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573 -Loop time of 5.5379 on 4 procs for 5000 steps with 8141 atoms +Loop time of 5.25592 on 4 procs for 5000 steps with 8141 atoms -Pair time (%) = 2.86639 (51.7594) -Neigh time (%) = 0.104593 (1.88867) -Comm time (%) = 1.65682 (29.9178) -Outpt time (%) = 0.119137 (2.1513) -Other time (%) = 0.790966 (14.2828) +Pair time (%) = 2.9011 (55.1967) +Neigh time (%) = 0.104471 (1.98768) +Comm time (%) = 1.4119 (26.8631) +Outpt time (%) = 0.114004 (2.16906) +Other time (%) = 0.72445 (13.7835) Nlocal: 2035.25 ave 2064 max 2015 min Histogram: 1 1 0 0 0 1 0 0 0 1 diff --git a/examples/dipole/log.dipole.15Jan10.linux.1 b/examples/dipole/log.dipole.15Jan10.linux.1 new file mode 100644 index 0000000000..2c9cbdd754 --- /dev/null +++ b/examples/dipole/log.dipole.15Jan10.linux.1 @@ -0,0 +1,84 @@ +LAMMPS (15 Jan 2010) +# Point dipoles in a 2d box + +units lj +atom_style dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 200 atoms + +mass 1 1.0 +shape 1 1 1 1 +dipole 1 0.75 +set group all dipole/random 98934 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/sphere update dipole +fix 2 all enforce2d + +timestep 0.005 + +compute erot all erotate/sphere +thermo_style custom step temp epair c_erot etotal press +thermo 500 + +dump 1 all custom 200 dump.dipole id type x y z mux muy muz + +run 10000 +Memory usage per processor = 2.56176 Mbytes +Step Temp E_pair erot TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 + 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 + 1500 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142 + 2000 0.39019935 -2.791487 0.22407032 -2.4032386 -0.40913692 + 2500 0.40240606 -2.8139309 0.24275491 -2.4135369 -0.33839305 + 3000 0.41889117 -2.8310674 0.24638389 -2.4142707 -0.071480473 + 3500 0.41664896 -2.7505011 0.17937876 -2.3359354 -0.34413079 + 4000 0.4399873 -2.8093287 0.22438034 -2.3715414 -0.16626012 + 4500 0.43361189 -2.8162656 0.24187231 -2.3848217 0.13489299 + 5000 0.39259055 -2.7471068 0.21065822 -2.3564792 -0.15485345 + 5500 0.42121291 -2.7676815 0.21145234 -2.3485747 -0.085961294 + 6000 0.46934915 -2.8576035 0.26500223 -2.3906011 -0.21441119 + 6500 0.41344307 -2.7863091 0.2478621 -2.3749333 -0.12807499 + 7000 0.45597995 -2.7959254 0.22846639 -2.3422254 -0.47086714 + 7500 0.39910433 -2.7779885 0.25742031 -2.3808797 -0.19465195 + 8000 0.46690622 -2.7777549 0.19323901 -2.3131832 -0.063292514 + 8500 0.45022765 -2.814943 0.25463601 -2.3669665 0.15612777 + 9000 0.47294866 -2.7986322 0.2117454 -2.3280483 0.21776933 + 9500 0.50062288 -2.8318393 0.22438459 -2.3337195 -0.20077418 + 10000 0.48531399 -2.8185842 0.23564567 -2.3356968 -0.1417187 +Loop time of 1.93671 on 1 procs for 10000 steps with 200 atoms + +Pair time (%) = 1.45171 (74.9575) +Neigh time (%) = 0.0479407 (2.47537) +Comm time (%) = 0.0781701 (4.03623) +Outpt time (%) = 0.151565 (7.82588) +Other time (%) = 0.207325 (10.705) + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 150 ave 150 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1673 ave 1673 max 1673 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1673 +Ave neighs/atom = 8.365 +Neighbor list builds = 683 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.15Jan10.linux.4 b/examples/dipole/log.dipole.15Jan10.linux.4 new file mode 100644 index 0000000000..6e3cd4fd30 --- /dev/null +++ b/examples/dipole/log.dipole.15Jan10.linux.4 @@ -0,0 +1,84 @@ +LAMMPS (15 Jan 2010) +# Point dipoles in a 2d box + +units lj +atom_style dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 200 atoms + +mass 1 1.0 +shape 1 1 1 1 +dipole 1 0.75 +set group all dipole/random 98934 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/sphere update dipole +fix 2 all enforce2d + +timestep 0.005 + +compute erot all erotate/sphere +thermo_style custom step temp epair c_erot etotal press +thermo 500 + +dump 1 all custom 200 dump.dipole id type x y z mux muy muz + +run 10000 +Memory usage per processor = 2.55191 Mbytes +Step Temp E_pair erot TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 + 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 + 1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067142 + 2000 0.39019888 -2.7914865 0.22407033 -2.4032386 -0.40913106 + 2500 0.4023511 -2.81393 0.24280405 -2.4135906 -0.33881491 + 3000 0.38615692 -2.818646 0.26460202 -2.4344198 -0.0079725577 + 3500 0.42122454 -2.8127945 0.23501007 -2.3936761 -0.12887917 + 4000 0.44161593 -2.8007801 0.20799836 -2.3613722 -0.079523244 + 4500 0.4231261 -2.7826844 0.22673018 -2.361674 -0.55083706 + 5000 0.4440514 -2.799822 0.22995936 -2.3579908 -0.28425958 + 5500 0.45033043 -2.7886448 0.21727591 -2.340566 0.0059789839 + 6000 0.45676909 -2.8007108 0.23936573 -2.3462256 0.12294031 + 6500 0.52050628 -2.8509712 0.2362808 -2.3330675 -0.22427307 + 7000 0.41855625 -2.8254088 0.31121935 -2.4089453 -0.48809423 + 7500 0.36025589 -2.7101495 0.25308278 -2.3516949 -0.29426489 + 8000 0.44494177 -2.7665688 0.23326231 -2.3238517 -0.57748114 + 8500 0.4336595 -2.7378567 0.2235799 -2.3063655 0.030370416 + 9000 0.41942743 -2.6901214 0.19875084 -2.2727911 0.18043421 + 9500 0.42853326 -2.7396334 0.23748738 -2.3132428 -0.01076467 + 10000 0.46672835 -2.7582561 0.22673928 -2.2938614 -0.16751321 +Loop time of 4.08551 on 4 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.44611 (10.9193) +Neigh time (%) = 0.0165527 (0.405157) +Comm time (%) = 2.83306 (69.3441) +Outpt time (%) = 0.0488372 (1.19538) +Other time (%) = 0.740948 (18.136) + +Nlocal: 50 ave 56 max 41 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 87.5 ave 91 max 85 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 411.25 ave 502 max 304 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 1645 +Ave neighs/atom = 8.225 +Neighbor list builds = 686 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.7Jul09.linux.1 b/examples/dipole/log.dipole.7Jul09.linux.1 deleted file mode 100644 index f40cbc0cbe..0000000000 --- a/examples/dipole/log.dipole.7Jul09.linux.1 +++ /dev/null @@ -1,84 +0,0 @@ -LAMMPS (7 Jul 2009) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/sphere update dipole -fix 2 all enforce2d - -timestep 0.005 - -compute erot all erotate/sphere -thermo_style custom step temp epair c_erot etotal press -thermo 500 - -dump 1 all custom 200 dump.dipole id type x y z mux muy muz - -run 10000 -Memory usage per processor = 2.56176 Mbytes -Step Temp E_pair erot TotEng Press - 0 0 -2.1909822 0 -2.1909822 -2.5750971 - 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 - 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 - 1500 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142 - 2000 0.39019938 -2.791487 0.22407032 -2.4032386 -0.40913655 - 2500 0.40224095 -2.8137807 0.24277042 -2.413551 -0.33778399 - 3000 0.44632277 -2.8672265 0.25164835 -2.4231354 -0.25576105 - 3500 0.4432157 -2.8411608 0.23181147 -2.4001612 0.15436814 - 4000 0.44769666 -2.8058266 0.20268507 -2.3603684 -0.19325037 - 4500 0.4083207 -2.794909 0.23319104 -2.3886299 -0.33056832 - 5000 0.41605559 -2.7950083 0.23056902 -2.381033 -0.11636534 - 5500 0.39800996 -2.7563727 0.21348825 -2.3603528 0.32159845 - 6000 0.41794449 -2.7546054 0.20084766 -2.3387507 -0.14424528 - 6500 0.46839585 -2.7910708 0.18425578 -2.3250169 0.20606571 - 7000 0.46549651 -2.8340552 0.23848623 -2.3708862 -0.230894 - 7500 0.436404 -2.7754711 0.22025208 -2.3412491 -0.25640279 - 8000 0.42518482 -2.7767444 0.24151659 -2.3536855 0.015171613 - 8500 0.44334828 -2.7679607 0.22577669 -2.3268292 -0.1165612 - 9000 0.47920815 -2.8293467 0.25604423 -2.3525346 -0.072740596 - 9500 0.44353037 -2.7942649 0.2653616 -2.3529522 -0.026026025 - 10000 0.42566109 -2.7383343 0.22352654 -2.3148016 -0.11109703 -Loop time of 1.82761 on 1 procs for 10000 steps with 200 atoms - -Pair time (%) = 1.45973 (79.8709) -Neigh time (%) = 0.0487831 (2.66923) -Comm time (%) = 0.0792513 (4.33633) -Outpt time (%) = 0.0331209 (1.81225) -Other time (%) = 0.206726 (11.3113) - -Nlocal: 200 ave 200 max 200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 153 ave 153 max 153 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1639 ave 1639 max 1639 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1639 -Ave neighs/atom = 8.195 -Neighbor list builds = 683 -Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.7Jul09.linux.4 b/examples/dipole/log.dipole.7Jul09.linux.4 deleted file mode 100644 index 35b0596503..0000000000 --- a/examples/dipole/log.dipole.7Jul09.linux.4 +++ /dev/null @@ -1,84 +0,0 @@ -LAMMPS (7 Jul 2009) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/sphere update dipole -fix 2 all enforce2d - -timestep 0.005 - -compute erot all erotate/sphere -thermo_style custom step temp epair c_erot etotal press -thermo 500 - -dump 1 all custom 200 dump.dipole id type x y z mux muy muz - -run 10000 -Memory usage per processor = 2.55191 Mbytes -Step Temp E_pair erot TotEng Press - 0 0 -2.1909822 0 -2.1909822 -2.5750971 - 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 - 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 - 1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141 - 2000 0.39019976 -2.7914874 0.22407032 -2.4032386 -0.40914007 - 2500 0.40241808 -2.8139368 0.24273185 -2.4135308 -0.33901435 - 3000 0.44385073 -2.8841206 0.26820527 -2.4424891 -0.18771873 - 3500 0.40763888 -2.7874455 0.21859172 -2.3818448 -0.29939179 - 4000 0.39572137 -2.7952047 0.23890334 -2.4014619 0.027516282 - 4500 0.41553629 -2.8105294 0.2415374 -2.3970708 -0.33163763 - 5000 0.41009757 -2.8264839 0.26796144 -2.4184368 -0.38798947 - 5500 0.39502429 -2.764152 0.22551462 -2.3711028 0.002263633 - 6000 0.38537876 -2.7007538 0.17808354 -2.3173019 -0.46257213 - 6500 0.42543297 -2.7860038 0.22453846 -2.362698 -0.15771205 - 7000 0.43880567 -2.7970302 0.22155414 -2.3604186 0.098904992 - 7500 0.44080761 -2.8269059 0.25209777 -2.3883023 0.050555327 - 8000 0.46644829 -2.7870585 0.2011672 -2.3229425 -0.20128046 - 8500 0.46039525 -2.7485378 0.17706199 -2.2904445 0.0076338169 - 9000 0.44947678 -2.7651501 0.21406142 -2.3179207 0.21879322 - 9500 0.43844845 -2.7552635 0.21757253 -2.3190073 -0.47705223 - 10000 0.48023546 -2.8308225 0.25467828 -2.3529882 0.1533682 -Loop time of 4.18289 on 4 procs for 10000 steps with 200 atoms - -Pair time (%) = 0.441261 (10.5492) -Neigh time (%) = 0.0162298 (0.388005) -Comm time (%) = 2.90346 (69.4129) -Outpt time (%) = 0.0493791 (1.1805) -Other time (%) = 0.772553 (18.4694) - -Nlocal: 50 ave 58 max 45 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -Nghost: 92.75 ave 96 max 89 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 416.5 ave 517 max 360 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 1666 -Ave neighs/atom = 8.33 -Neighbor list builds = 673 -Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.1 b/examples/ellipse/log.ellipse.gayberne.15Jan10.linux.1 similarity index 74% rename from examples/ellipse/log.ellipse.gayberne.7Jul09.linux.1 rename to examples/ellipse/log.ellipse.gayberne.15Jan10.linux.1 index 5d85a76a2c..89f690baa4 100644 --- a/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.1 +++ b/examples/ellipse/log.ellipse.gayberne.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # GayBerne ellipsoids in LJ background fluid units lj @@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume 1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323 1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616 2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149 -Loop time of 1.28617 on 1 procs for 2000 steps with 400 atoms +Loop time of 1.24378 on 1 procs for 2000 steps with 400 atoms -Pair time (%) = 0.951904 (74.0108) -Neigh time (%) = 0.0133066 (1.03459) -Comm time (%) = 0.0219898 (1.70971) -Outpt time (%) = 0.0353186 (2.74603) -Other time (%) = 0.26365 (20.4989) +Pair time (%) = 0.937422 (75.3688) +Neigh time (%) = 0.0133233 (1.0712) +Comm time (%) = 0.0221403 (1.78008) +Outpt time (%) = 0.0358324 (2.88093) +Other time (%) = 0.235062 (18.899) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -119,38 +119,38 @@ Step rot E_pair TotEng Press Volume 2200 1.9734868 -3.180021 -1.1802031 0.79402849 1176.9149 2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149 2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149 - 2500 2.0355465 -3.2470842 -1.2102204 0.72578427 1176.9149 + 2500 2.0355465 -3.2470842 -1.2102204 0.72578419 1176.9149 2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149 - 2700 2.0456157 -3.2583554 -1.1779378 0.59980956 1176.9149 - 2800 2.0425069 -3.2552515 -1.1892995 0.70080558 1176.9149 - 2900 1.9846447 -3.1943089 -1.211548 0.66454123 1176.9149 - 3000 1.9581267 -3.1653408 -1.1986865 0.50979241 1176.9149 - 3100 1.9857519 -3.196385 -1.2561281 0.37822403 1176.9149 - 3200 2.0078473 -3.2179799 -1.2236724 0.48253586 1176.9149 - 3300 1.9795567 -3.1906594 -1.2047186 0.59643309 1176.9149 - 3400 2.0438513 -3.259455 -1.2261651 0.28801434 1176.9149 - 3500 1.9983422 -3.2112107 -1.1856695 0.64016644 1176.9149 - 3600 2.0657426 -3.2834765 -1.1708326 0.59177871 1176.9149 - 3700 1.9780036 -3.1902035 -1.1982156 0.89700655 1176.9149 - 3800 1.9890928 -3.1997479 -1.1997907 0.52265055 1176.9149 - 3900 2.1239991 -3.345462 -1.2078372 0.46870544 1176.9149 - 4000 2.1649924 -3.3906125 -1.2096224 0.54223148 1176.9149 -Loop time of 1.42455 on 1 procs for 2000 steps with 400 atoms + 2700 2.0456156 -3.2583554 -1.1779378 0.59980964 1176.9149 + 2800 2.042507 -3.2552516 -1.1892994 0.70080558 1176.9149 + 2900 1.9846448 -3.194309 -1.2115481 0.66454072 1176.9149 + 3000 1.9581275 -3.1653416 -1.1986866 0.50978953 1176.9149 + 3100 1.9857511 -3.1963842 -1.2561279 0.37822548 1176.9149 + 3200 2.0078476 -3.2179802 -1.2236725 0.48253156 1176.9149 + 3300 1.9795469 -3.1906488 -1.2047169 0.59646213 1176.9149 + 3400 2.0438507 -3.2594545 -1.2261653 0.28802035 1176.9149 + 3500 1.9983349 -3.2112043 -1.1856717 0.64025893 1176.9149 + 3600 2.0657958 -3.2835288 -1.1708165 0.59150336 1176.9149 + 3700 1.9785358 -3.1906399 -1.198249 0.89417762 1176.9149 + 3800 1.9906752 -3.2014137 -1.1999425 0.51940807 1176.9149 + 3900 2.1230772 -3.3444696 -1.2071896 0.47210296 1176.9149 + 4000 2.1643492 -3.3899922 -1.2078937 0.5491702 1176.9149 +Loop time of 1.40646 on 1 procs for 2000 steps with 400 atoms -Pair time (%) = 1.16149 (81.5333) -Neigh time (%) = 0.00829458 (0.582259) -Comm time (%) = 0.0245788 (1.72537) -Outpt time (%) = 0.035394 (2.48457) -Other time (%) = 0.1948 (13.6745) +Pair time (%) = 1.1426 (81.2394) +Neigh time (%) = 0.00829124 (0.589512) +Comm time (%) = 0.0248113 (1.76409) +Outpt time (%) = 0.0357735 (2.54352) +Other time (%) = 0.194983 (13.8634) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2982 ave 2982 max 2982 min +Neighs: 2984 ave 2984 max 2984 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2982 -Ave neighs/atom = 7.455 +Total # of neighbors = 2984 +Ave neighs/atom = 7.46 Neighbor list builds = 48 Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.4 b/examples/ellipse/log.ellipse.gayberne.15Jan10.linux.4 similarity index 73% rename from examples/ellipse/log.ellipse.gayberne.7Jul09.linux.4 rename to examples/ellipse/log.ellipse.gayberne.15Jan10.linux.4 index b69fb61660..faffb6626c 100644 --- a/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.4 +++ b/examples/ellipse/log.ellipse.gayberne.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # GayBerne ellipsoids in LJ background fluid units lj @@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume 1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323 1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616 2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149 -Loop time of 1.33898 on 4 procs for 2000 steps with 400 atoms +Loop time of 1.37749 on 4 procs for 2000 steps with 400 atoms -Pair time (%) = 0.273349 (20.4147) -Neigh time (%) = 0.0043059 (0.32158) -Comm time (%) = 0.61243 (45.7385) -Outpt time (%) = 0.0558055 (4.16776) -Other time (%) = 0.393091 (29.3575) +Pair time (%) = 0.2726 (19.7896) +Neigh time (%) = 0.00431758 (0.313437) +Comm time (%) = 0.643967 (46.7491) +Outpt time (%) = 0.0542578 (3.93887) +Other time (%) = 0.402352 (29.209) Nlocal: 100 ave 114 max 80 min Histogram: 1 0 0 0 0 1 0 1 0 1 @@ -117,40 +117,40 @@ Step rot E_pair TotEng Press Volume 2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149 2100 1.9786552 -3.1838438 -1.1881672 0.49856375 1176.9149 2200 1.9734866 -3.1800209 -1.1802031 0.79402908 1176.9149 - 2300 1.9986018 -3.2105474 -1.2230997 0.74682867 1176.9149 + 2300 1.9986018 -3.2105474 -1.2230997 0.74682868 1176.9149 2400 2.0588205 -3.2718878 -1.1680025 0.65794825 1176.9149 2500 2.0355474 -3.2470852 -1.2102204 0.72577927 1176.9149 - 2600 2.054077 -3.2674087 -1.1840969 0.60224494 1176.9149 - 2700 2.0456164 -3.2583561 -1.1779364 0.59980308 1176.9149 - 2800 2.0425065 -3.2552522 -1.1893038 0.70082514 1176.9149 - 2900 1.9846668 -3.1943343 -1.211564 0.66439571 1176.9149 - 3000 1.9582131 -3.1654313 -1.1986855 0.50978721 1176.9149 - 3100 1.9857077 -3.1962192 -1.2559795 0.37864499 1176.9149 - 3200 2.0077804 -3.2180442 -1.2237558 0.48187735 1176.9149 - 3300 1.9808187 -3.1918873 -1.204367 0.59486636 1176.9149 - 3400 2.0455217 -3.2612484 -1.2257972 0.28100735 1176.9149 - 3500 2.0052495 -3.2187683 -1.1867726 0.6079287 1176.9149 - 3600 2.0691105 -3.2868598 -1.1679817 0.61490014 1176.9149 - 3700 1.9948277 -3.2089584 -1.1954019 0.68630191 1176.9149 - 3800 2.0430164 -3.2562287 -1.1892679 0.44473976 1176.9149 - 3900 2.0978458 -3.3176889 -1.22864 0.46406845 1176.9149 - 4000 2.0856862 -3.3047655 -1.2221542 0.81006871 1176.9149 -Loop time of 1.20208 on 4 procs for 2000 steps with 400 atoms + 2600 2.054077 -3.2674087 -1.1840969 0.60224496 1176.9149 + 2700 2.0456164 -3.2583561 -1.1779364 0.59980311 1176.9149 + 2800 2.0425065 -3.2552521 -1.1893038 0.7008251 1176.9149 + 2900 1.9846668 -3.1943343 -1.211564 0.66439531 1176.9149 + 3000 1.9582134 -3.1654316 -1.1986856 0.50978652 1176.9149 + 3100 1.9857076 -3.1962192 -1.2559795 0.37864633 1176.9149 + 3200 2.0077828 -3.2180462 -1.2237553 0.48187014 1176.9149 + 3300 1.9808256 -3.1918947 -1.2043652 0.59486158 1176.9149 + 3400 2.0455326 -3.2612601 -1.2257918 0.28098354 1176.9149 + 3500 2.0052389 -3.2187557 -1.1867661 0.60799038 1176.9149 + 3600 2.0691829 -3.2869297 -1.1679508 0.61466287 1176.9149 + 3700 1.9950443 -3.2091792 -1.1954934 0.68545143 1176.9149 + 3800 2.0426109 -3.2560435 -1.1896804 0.44732132 1176.9149 + 3900 2.0970076 -3.3168088 -1.2292766 0.47405199 1176.9149 + 4000 2.0890394 -3.3081027 -1.2228885 0.77779053 1176.9149 +Loop time of 1.28519 on 4 procs for 2000 steps with 400 atoms -Pair time (%) = 0.336934 (28.0292) -Neigh time (%) = 0.00264728 (0.220224) -Comm time (%) = 0.636359 (52.938) -Outpt time (%) = 0.0545325 (4.5365) -Other time (%) = 0.17161 (14.2761) +Pair time (%) = 0.335828 (26.1307) +Neigh time (%) = 0.0026024 (0.202492) +Comm time (%) = 0.709967 (55.2423) +Outpt time (%) = 0.0546753 (4.25427) +Other time (%) = 0.182113 (14.1702) Nlocal: 100 ave 121 max 70 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 145 ave 153 max 130 min Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 748.25 ave 975 max 415 min -Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 748.5 ave 976 max 415 min +Histogram: 1 0 0 0 0 1 0 1 0 1 -Total # of neighbors = 2993 -Ave neighs/atom = 7.4825 +Total # of neighbors = 2994 +Ave neighs/atom = 7.485 Neighbor list builds = 48 Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.resquared.7Jul09.linux.1 b/examples/ellipse/log.ellipse.resquared.15Jan10.linux.1 similarity index 85% rename from examples/ellipse/log.ellipse.resquared.7Jul09.linux.1 rename to examples/ellipse/log.ellipse.resquared.15Jan10.linux.1 index 192432dd57..045bc2875c 100644 --- a/examples/ellipse/log.ellipse.resquared.7Jul09.linux.1 +++ b/examples/ellipse/log.ellipse.resquared.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # RESquared ellipsoids in LJ background fluid units lj @@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume 1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971 1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719 2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096 -Loop time of 2.31671 on 1 procs for 2000 steps with 400 atoms +Loop time of 2.31973 on 1 procs for 2000 steps with 400 atoms -Pair time (%) = 2.00562 (86.572) -Neigh time (%) = 0.0140145 (0.604931) -Comm time (%) = 0.0164666 (0.710777) -Outpt time (%) = 0.0352602 (1.522) -Other time (%) = 0.245346 (10.5903) +Pair time (%) = 2.00801 (86.5624) +Neigh time (%) = 0.0140963 (0.607669) +Comm time (%) = 0.0165806 (0.714764) +Outpt time (%) = 0.0357938 (1.54302) +Other time (%) = 0.245245 (10.5721) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -128,20 +128,20 @@ Step rot E_pair TotEng Press Volume 3100 1.904216 0.20028068 2.0777595 1.3868716 1658.4096 3200 1.9189112 0.18492982 2.0694131 1.3303671 1658.4096 3300 1.8823023 0.22351465 2.0549802 1.569699 1658.4096 - 3400 1.9062111 0.19834547 2.0909028 1.452764 1658.4096 - 3500 1.9502999 0.15174972 2.0880306 1.2382644 1658.4096 + 3400 1.9062111 0.19834548 2.0909028 1.452764 1658.4096 + 3500 1.9502999 0.15174971 2.0880306 1.2382643 1658.4096 3600 1.9785898 0.12200286 2.1051594 1.0976011 1658.4096 - 3700 1.8929662 0.21215613 2.0740517 1.4270687 1658.4096 - 3800 1.931258 0.17171908 2.0694636 1.3048512 1658.4096 - 3900 1.9552568 0.14655903 2.09034 1.2083214 1658.4096 - 4000 1.9147099 0.18934981 2.1044851 1.3672577 1658.4096 -Loop time of 4.0974 on 1 procs for 2000 steps with 400 atoms + 3700 1.8929662 0.21215612 2.0740516 1.4270687 1658.4096 + 3800 1.9312581 0.17171893 2.0694635 1.3048501 1658.4096 + 3900 1.9552568 0.14655904 2.09034 1.2083214 1658.4096 + 4000 1.9147099 0.18934973 2.104485 1.3672573 1658.4096 +Loop time of 4.08906 on 1 procs for 2000 steps with 400 atoms -Pair time (%) = 3.82654 (93.3895) -Neigh time (%) = 0.00626612 (0.152929) -Comm time (%) = 0.0220871 (0.539052) -Outpt time (%) = 0.0352762 (0.860941) -Other time (%) = 0.207231 (5.05762) +Pair time (%) = 3.81754 (93.3598) +Neigh time (%) = 0.00639486 (0.15639) +Comm time (%) = 0.0218513 (0.534384) +Outpt time (%) = 0.0360107 (0.880661) +Other time (%) = 0.207263 (5.06872) Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/ellipse/log.ellipse.resquared.7Jul09.linux.4 b/examples/ellipse/log.ellipse.resquared.15Jan10.linux.4 similarity index 85% rename from examples/ellipse/log.ellipse.resquared.7Jul09.linux.4 rename to examples/ellipse/log.ellipse.resquared.15Jan10.linux.4 index 974c6baf68..4bea15a6e9 100644 --- a/examples/ellipse/log.ellipse.resquared.7Jul09.linux.4 +++ b/examples/ellipse/log.ellipse.resquared.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # RESquared ellipsoids in LJ background fluid units lj @@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume 1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971 1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719 2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096 -Loop time of 1.69373 on 4 procs for 2000 steps with 400 atoms +Loop time of 1.70035 on 4 procs for 2000 steps with 400 atoms -Pair time (%) = 0.531094 (31.3565) -Neigh time (%) = 0.00456786 (0.269693) -Comm time (%) = 0.690881 (40.7906) -Outpt time (%) = 0.05507 (3.25141) -Other time (%) = 0.412114 (24.3318) +Pair time (%) = 0.540676 (31.7979) +Neigh time (%) = 0.0046522 (0.273602) +Comm time (%) = 0.689892 (40.5734) +Outpt time (%) = 0.0557656 (3.27965) +Other time (%) = 0.409368 (24.0755) Nlocal: 100 ave 109 max 96 min Histogram: 2 0 1 0 0 0 0 0 0 1 @@ -129,19 +129,19 @@ Step rot E_pair TotEng Press Volume 3200 1.9189112 0.1849298 2.069413 1.3303671 1658.4096 3300 1.8823024 0.22351457 2.0549802 1.5696984 1658.4096 3400 1.9062111 0.19834552 2.0909024 1.4527643 1658.4096 - 3500 1.9503 0.15174953 2.0880305 1.2382624 1658.4096 - 3600 1.97859 0.12200261 2.105159 1.0976005 1658.4096 - 3700 1.8929668 0.21215554 2.0740512 1.4270657 1658.4096 - 3800 1.9312556 0.1717216 2.0694672 1.3048777 1658.4096 - 3900 1.9552571 0.14655876 2.09034 1.208329 1658.4096 - 4000 1.9147022 0.18935795 2.1044897 1.3672991 1658.4096 -Loop time of 1.97152 on 4 procs for 2000 steps with 400 atoms + 3500 1.9503001 0.15174952 2.0880305 1.2382624 1658.4096 + 3600 1.97859 0.1220026 2.105159 1.0976005 1658.4096 + 3700 1.8929668 0.21215553 2.0740512 1.4270656 1658.4096 + 3800 1.9312556 0.17172155 2.0694672 1.3048774 1658.4096 + 3900 1.955257 0.14655879 2.09034 1.2083291 1658.4096 + 4000 1.9147022 0.18935788 2.1044897 1.3672987 1658.4096 +Loop time of 1.99419 on 4 procs for 2000 steps with 400 atoms -Pair time (%) = 1.0005 (50.7478) -Neigh time (%) = 0.00207973 (0.105488) -Comm time (%) = 0.723748 (36.7101) -Outpt time (%) = 0.0558999 (2.83537) -Other time (%) = 0.18929 (9.6012) +Pair time (%) = 1.01266 (50.7804) +Neigh time (%) = 0.00209349 (0.104979) +Comm time (%) = 0.736648 (36.9396) +Outpt time (%) = 0.0567903 (2.84778) +Other time (%) = 0.186003 (9.32721) Nlocal: 100 ave 104 max 95 min Histogram: 1 0 0 1 0 0 0 0 1 1 diff --git a/examples/flow/log.flow.couette.7Jul09.linux.1 b/examples/flow/log.flow.couette.15Jan10.linux.1 similarity index 53% rename from examples/flow/log.flow.couette.7Jul09.linux.1 rename to examples/flow/log.flow.couette.15Jan10.linux.1 index 84a95ea7f7..a774913d6d 100644 --- a/examples/flow/log.flow.couette.7Jul09.linux.1 +++ b/examples/flow/log.flow.couette.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2-d LJ flow simulation dimension 2 @@ -84,39 +84,39 @@ Step Temp E_pair E_mol TotEng Press Volume 500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371 1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371 1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371 - 2000 1 -0.40814277 0 0.30376199 2.9235162 571.43371 - 2500 1.1929962 -0.38734818 0 0.4619515 2.8343165 571.43371 - 3000 1 -0.44746792 0 0.26443684 2.6627188 571.43371 - 3500 1.010095 -0.40989137 0 0.30920005 2.5630541 571.43371 - 4000 1 -0.41152442 0 0.30038034 2.6280421 571.43371 - 4500 1.0014311 -0.38736161 0 0.32556193 2.4644773 571.43371 - 5000 1 -0.39407987 0 0.31782489 2.4614403 571.43371 - 5500 1.1069931 -0.45231944 0 0.3357542 2.4643506 571.43371 - 6000 1 -0.45436915 0 0.25753561 2.5746902 571.43371 - 6500 1.0330238 -0.38921069 0 0.34620389 2.7826579 571.43371 - 7000 1 -0.44431846 0 0.2675863 2.5673807 571.43371 - 7500 1.0140984 -0.46901787 0 0.25292361 2.3961693 571.43371 - 8000 1 -0.45965057 0 0.2522542 2.1341657 571.43371 - 8500 0.99284806 -0.43949501 0 0.26731825 2.3634229 571.43371 - 9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371 - 9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371 - 10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371 -Loop time of 0.59033 on 1 procs for 10000 steps with 420 atoms + 2000 1 -0.40814279 0 0.30376197 2.923516 571.43371 + 2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371 + 3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371 + 3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371 + 4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371 + 4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371 + 5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371 + 5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371 + 6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371 + 6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371 + 7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371 + 7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371 + 8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371 + 8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371 + 9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371 + 9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371 + 10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371 +Loop time of 0.782033 on 1 procs for 10000 steps with 420 atoms -Pair time (%) = 0.21827 (36.9742) -Neigh time (%) = 0.066401 (11.2481) -Comm time (%) = 0.0182707 (3.095) -Outpt time (%) = 0.129952 (22.0134) -Other time (%) = 0.157437 (26.6692) +Pair time (%) = 0.213336 (27.2796) +Neigh time (%) = 0.0665166 (8.5056) +Comm time (%) = 0.0180633 (2.30979) +Outpt time (%) = 0.325799 (41.6604) +Other time (%) = 0.158319 (20.2446) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 52 ave 52 max 52 min +Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 957 ave 957 max 957 min +Neighs: 955 ave 955 max 955 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 957 -Ave neighs/atom = 2.27857 -Neighbor list builds = 994 +Total # of neighbors = 955 +Ave neighs/atom = 2.27381 +Neighbor list builds = 992 Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.7Jul09.linux.4 b/examples/flow/log.flow.couette.15Jan10.linux.4 similarity index 51% rename from examples/flow/log.flow.couette.7Jul09.linux.4 rename to examples/flow/log.flow.couette.15Jan10.linux.4 index 128a8ecb88..252ffe25f8 100644 --- a/examples/flow/log.flow.couette.7Jul09.linux.4 +++ b/examples/flow/log.flow.couette.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2-d LJ flow simulation dimension 2 @@ -84,39 +84,39 @@ Step Temp E_pair E_mol TotEng Press Volume 500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371 1000 1 -0.3731019 0 0.33880286 2.856717 571.43371 1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371 - 2000 1 -0.41052951 0 0.30137525 2.8657415 571.43371 - 2500 1.1228466 -0.37043294 0 0.42892693 2.9450302 571.43371 - 3000 1 -0.37926849 0 0.33263627 2.5756937 571.43371 - 3500 1.0426371 -0.46446342 0 0.27779493 2.6309178 571.43371 - 4000 1 -0.43996746 0 0.2719373 2.7108953 571.43371 - 4500 0.97471021 -0.43234275 0 0.26155809 2.4118441 571.43371 - 5000 1 -0.38709789 0 0.32480687 2.6100243 571.43371 - 5500 1.0551901 -0.42334943 0 0.32784545 2.4333785 571.43371 - 6000 1 -0.45014484 0 0.26175993 2.5188073 571.43371 - 6500 1.0439428 -0.46442749 0 0.27876034 2.2352899 571.43371 - 7000 1 -0.42616126 0 0.2857435 2.4560563 571.43371 - 7500 1.0680429 -0.41282904 0 0.34751579 2.5532595 571.43371 - 8000 1 -0.44461273 0 0.26729203 2.1838508 571.43371 - 8500 1.0212571 -0.43065547 0 0.29638229 2.2193889 571.43371 - 9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371 - 9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371 - 10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371 -Loop time of 3.45458 on 4 procs for 10000 steps with 420 atoms + 2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371 + 2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371 + 3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371 + 3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371 + 4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371 + 4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371 + 5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371 + 5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371 + 6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371 + 6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371 + 7000 1 -0.42318431 0 0.28872046 2.467848 571.43371 + 7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371 + 8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371 + 8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371 + 9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371 + 9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371 + 10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371 +Loop time of 3.50719 on 4 procs for 10000 steps with 420 atoms -Pair time (%) = 0.0726623 (2.10336) -Neigh time (%) = 0.0228513 (0.661479) -Comm time (%) = 2.63741 (76.3452) -Outpt time (%) = 0.164288 (4.75566) -Other time (%) = 0.55737 (16.1343) +Pair time (%) = 0.0712182 (2.03064) +Neigh time (%) = 0.0222434 (0.634224) +Comm time (%) = 2.6781 (76.3603) +Outpt time (%) = 0.162613 (4.63657) +Other time (%) = 0.573015 (16.3383) -Nlocal: 105 ave 116 max 93 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 40.25 ave 43 max 36 min +Nlocal: 105 ave 113 max 93 min Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 238.75 ave 307 max 175 min -Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 41.5 ave 48 max 34 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 235.25 ave 295 max 177 min +Histogram: 1 1 0 0 0 0 0 0 1 1 -Total # of neighbors = 955 -Ave neighs/atom = 2.27381 -Neighbor list builds = 967 +Total # of neighbors = 941 +Ave neighs/atom = 2.24048 +Neighbor list builds = 964 Dangerous builds = 0 diff --git a/examples/flow/log.flow.poiss.7Jul09.linux.1 b/examples/flow/log.flow.poiss.15Jan10.linux.1 similarity index 61% rename from examples/flow/log.flow.poiss.7Jul09.linux.1 rename to examples/flow/log.flow.poiss.15Jan10.linux.1 index 6d22f8a7d3..34c8ce5b11 100644 --- a/examples/flow/log.flow.poiss.7Jul09.linux.1 +++ b/examples/flow/log.flow.poiss.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2-d LJ flow simulation dimension 2 @@ -87,36 +87,36 @@ Step Temp E_pair E_mol TotEng Press Volume 2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761 2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814 3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722 - 3500 1.2404529 -0.63017441 0 0.25290988 1.7684925 535.11692 - 4000 1 -0.71550459 0 -0.0035998233 2.2080667 516.62241 - 4500 1.2252925 -0.76523375 0 0.10705778 2.6150526 503.09392 - 5000 1 -0.79183795 0 -0.079933193 3.0396463 499.00782 - 5500 1.2154662 -0.76641284 0 0.098883321 2.5749248 501.79835 - 6000 1 -0.64579024 0 0.066114526 2.1632023 511.927 - 6500 1.2040094 -0.67569325 0 0.18144675 1.988296 515.52367 - 7000 1 -0.67495483 0 0.036949936 1.8145292 515.56679 - 7500 1.224424 -0.70211643 0 0.16955688 1.9563915 513.39341 - 8000 1 -0.68750419 0 0.024400573 2.2133264 508.15889 - 8500 1.1991285 -0.81030024 0 0.04336508 2.5391079 501.58914 - 9000 1 -0.79950245 0 -0.087597685 2.5700917 498.68874 - 9500 1.2060053 -0.68460543 0 0.17395548 2.4774286 501.9809 - 10000 1 -0.7187822 0 -0.0068774412 2.1346851 507.66533 -Loop time of 0.767843 on 1 procs for 10000 steps with 420 atoms + 3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692 + 4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236 + 4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551 + 5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007 + 5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255 + 6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132 + 6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227 + 7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757 + 7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686 + 8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671 + 8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266 + 9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059 + 9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116 + 10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751 +Loop time of 0.775575 on 1 procs for 10000 steps with 420 atoms -Pair time (%) = 0.240073 (31.266) -Neigh time (%) = 0.0380447 (4.95475) -Comm time (%) = 0.0155265 (2.0221) -Outpt time (%) = 0.258772 (33.7012) -Other time (%) = 0.215426 (28.056) +Pair time (%) = 0.233373 (30.0904) +Neigh time (%) = 0.0400939 (5.16957) +Comm time (%) = 0.0160425 (2.06846) +Outpt time (%) = 0.257045 (33.1425) +Other time (%) = 0.22902 (29.5291) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1126 ave 1126 max 1126 min +Neighs: 1124 ave 1124 max 1124 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 1126 -Ave neighs/atom = 2.68095 -Neighbor list builds = 560 +Total # of neighbors = 1124 +Ave neighs/atom = 2.67619 +Neighbor list builds = 562 Dangerous builds = 0 diff --git a/examples/flow/log.flow.poiss.7Jul09.linux.4 b/examples/flow/log.flow.poiss.15Jan10.linux.4 similarity index 54% rename from examples/flow/log.flow.poiss.7Jul09.linux.4 rename to examples/flow/log.flow.poiss.15Jan10.linux.4 index 2346c2e6af..214eca5935 100644 --- a/examples/flow/log.flow.poiss.7Jul09.linux.4 +++ b/examples/flow/log.flow.poiss.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2-d LJ flow simulation dimension 2 @@ -85,38 +85,38 @@ Step Temp E_pair E_mol TotEng Press Volume 1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492 1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385 2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266 - 2500 1.2272957 -0.423819 0 0.44989865 1.4547395 570.04942 - 3000 1 -0.49143404 0 0.22047072 1.5348968 554.87718 - 3500 1.2444907 -0.59761795 0 0.28834088 1.8757604 536.90691 - 4000 1 -0.70134359 0 0.010561171 2.1398674 521.35908 - 4500 1.2204821 -0.74251795 0 0.1263491 2.7628995 507.52799 - 5000 1 -0.77812124 0 -0.066216477 2.9593453 500.99765 - 5500 1.2036047 -0.76286922 0 0.093982666 2.6929974 506.25167 - 6000 1 -0.77204718 0 -0.060142418 2.4240012 509.91665 - 6500 1.2142987 -0.71937137 0 0.14509369 2.2503511 517.34969 - 7000 1 -0.65416249 0 0.057742269 2.147319 518.76914 - 7500 1.2280812 -0.68399882 0 0.19027806 2.0299907 517.0026 - 8000 1 -0.71589339 0 -0.0039886296 2.2415408 513.76983 - 8500 1.2274811 -0.70229467 0 0.17155497 2.1849604 512.25569 - 9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337 - 9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868 - 10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267 -Loop time of 4.41382 on 4 procs for 10000 steps with 420 atoms + 2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942 + 3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718 + 3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691 + 4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928 + 4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559 + 5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169 + 5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255 + 6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292 + 6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007 + 7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755 + 7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556 + 8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977 + 8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362 + 9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505 + 9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228 + 10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244 +Loop time of 4.51908 on 4 procs for 10000 steps with 420 atoms -Pair time (%) = 0.0798401 (1.80886) -Neigh time (%) = 0.013763 (0.311815) -Comm time (%) = 2.65315 (60.11) -Outpt time (%) = 0.310198 (7.02788) -Other time (%) = 1.35687 (30.7415) +Pair time (%) = 0.0766262 (1.69562) +Neigh time (%) = 0.0136825 (0.302772) +Comm time (%) = 2.73289 (60.4745) +Outpt time (%) = 0.308516 (6.82697) +Other time (%) = 1.38736 (30.7001) -Nlocal: 105 ave 107 max 103 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 44.75 ave 49 max 41 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 278 ave 296 max 259 min -Histogram: 1 0 0 0 1 0 1 0 0 1 +Nlocal: 105 ave 107 max 104 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 43.5 ave 45 max 42 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 279.5 ave 296 max 265 min +Histogram: 2 0 0 0 0 0 0 1 0 1 -Total # of neighbors = 1112 -Ave neighs/atom = 2.64762 +Total # of neighbors = 1118 +Ave neighs/atom = 2.6619 Neighbor list builds = 565 Dangerous builds = 0 diff --git a/examples/friction/log.friction.7Jul09.linux.1 b/examples/friction/log.friction.15Jan10.linux.1 similarity index 66% rename from examples/friction/log.friction.7Jul09.linux.1 rename to examples/friction/log.friction.15Jan10.linux.1 index 59224432f9..d3544647ed 100644 --- a/examples/friction/log.friction.7Jul09.linux.1 +++ b/examples/friction/log.friction.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2d friction simulation dimension 2 @@ -105,36 +105,36 @@ Step Temp E_pair E_mol TotEng Press Volume 4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558 5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558 6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558 - 7000 0.1 -3.0380598 0 -2.9968185 -0.32430283 2444.4558 - 8000 0.1 -3.0346457 0 -2.9934044 -0.38023276 2444.4558 - 9000 0.1 -3.0327792 0 -2.9915379 -0.43204961 2444.4558 - 10000 0.11908329 -3.0384756 0 -2.9893641 -0.34377218 2444.4558 - 11000 0.1 -3.0307666 0 -2.9895253 -0.46039249 2444.4558 - 12000 0.11748666 -3.0410033 0 -2.9925503 -0.21956005 2444.4558 - 13000 0.1 -3.0416003 0 -3.000359 -0.3651589 2444.4558 - 14000 0.11069381 -3.0439855 0 -2.998334 -0.28704457 2444.4558 - 15000 0.11218605 -3.0480708 0 -3.0018038 -0.32666261 2444.4558 - 16000 0.11189162 -3.0483127 0 -3.0021671 -0.23171462 2444.4558 - 17000 0.11423906 -3.0474938 0 -3.0003802 -0.34260897 2444.4558 - 18000 0.11548632 -3.047828 0 -3.0002 -0.31060102 2444.4558 - 19000 0.10034246 -3.0488263 0 -3.0074438 -0.2527683 2444.4558 - 20000 0.10505024 -3.0494404 0 -3.0061164 -0.31791192 2444.4558 -Loop time of 10.8242 on 1 procs for 20000 steps with 1724 atoms + 7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558 + 8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558 + 9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558 + 10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558 + 11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558 + 12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558 + 13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558 + 14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558 + 15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558 + 16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558 + 17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558 + 18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558 + 19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558 + 20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558 +Loop time of 10.662 on 1 procs for 20000 steps with 1724 atoms -Pair time (%) = 9.04606 (83.5728) -Neigh time (%) = 0.446001 (4.12042) -Comm time (%) = 0.0695286 (0.642346) -Outpt time (%) = 0.105748 (0.976966) -Other time (%) = 1.15683 (10.6875) +Pair time (%) = 8.89733 (83.4491) +Neigh time (%) = 0.434347 (4.07379) +Comm time (%) = 0.0713072 (0.668798) +Outpt time (%) = 0.105844 (0.992721) +Other time (%) = 1.15316 (10.8156) Nlocal: 1724 ave 1724 max 1724 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 146 ave 146 max 146 min +Nghost: 145 ave 145 max 145 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14389 ave 14389 max 14389 min +Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14389 -Ave neighs/atom = 8.34629 -Neighbor list builds = 723 +Total # of neighbors = 14369 +Ave neighs/atom = 8.33469 +Neighbor list builds = 717 Dangerous builds = 0 diff --git a/examples/friction/log.friction.7Jul09.linux.4 b/examples/friction/log.friction.15Jan10.linux.4 similarity index 63% rename from examples/friction/log.friction.7Jul09.linux.4 rename to examples/friction/log.friction.15Jan10.linux.4 index 965800d272..e1831cb43b 100644 --- a/examples/friction/log.friction.7Jul09.linux.4 +++ b/examples/friction/log.friction.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 2d friction simulation dimension 2 @@ -105,36 +105,36 @@ Step Temp E_pair E_mol TotEng Press Volume 4000 0.096012911 -3.0565129 0 -3.0169159 -0.027674947 2444.4558 5000 0.1 -3.0465555 0 -3.0053142 -0.09934336 2444.4558 6000 0.11642983 -3.0390782 0 -2.991061 -0.21038719 2444.4558 - 7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354951 2444.4558 - 8000 0.11937916 -3.0305564 0 -2.9813229 -0.30779256 2444.4558 - 9000 0.11110731 -3.0274253 0 -2.9816032 -0.5245514 2444.4558 - 10000 0.11533593 -3.0167931 0 -2.969227 -0.3589085 2444.4558 - 11000 0.11347587 -3.0130738 0 -2.9662749 -0.47723571 2444.4558 - 12000 0.10688909 -3.0229092 0 -2.9788267 -0.31337183 2444.4558 - 13000 0.11881914 -3.0191983 0 -2.9701958 -0.43871352 2444.4558 - 14000 0.10970971 -3.0345115 0 -2.9892658 -0.26475254 2444.4558 - 15000 0.10683593 -3.030202 0 -2.9861414 -0.37883026 2444.4558 - 16000 0.11039182 -3.0315771 0 -2.9860501 -0.31830843 2444.4558 - 17000 0.11294566 -3.0314496 0 -2.9848693 -0.34449141 2444.4558 - 18000 0.11747267 -3.0330363 0 -2.984589 -0.21439976 2444.4558 - 19000 0.11287946 -3.0392425 0 -2.9926895 -0.38778831 2444.4558 - 20000 0.10942894 -3.0360473 0 -2.9909174 -0.3375786 2444.4558 -Loop time of 10.1725 on 4 procs for 20000 steps with 1724 atoms + 7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354952 2444.4558 + 8000 0.11937909 -3.0305563 0 -2.9813228 -0.30779188 2444.4558 + 9000 0.11109992 -3.0274146 0 -2.9815956 -0.52451724 2444.4558 + 10000 0.11600378 -3.0164577 0 -2.9686163 -0.35721513 2444.4558 + 11000 0.11403444 -3.0138385 0 -2.9668092 -0.45128937 2444.4558 + 12000 0.11732466 -3.0220572 0 -2.973671 -0.26756468 2444.4558 + 13000 0.10909933 -3.0270216 0 -2.9820276 -0.39570586 2444.4558 + 14000 0.10530217 -3.0326565 0 -2.9892285 -0.1708647 2444.4558 + 15000 0.11252086 -3.0326775 0 -2.9862724 -0.41750799 2444.4558 + 16000 0.10635548 -3.0310857 0 -2.9872233 -0.27111401 2444.4558 + 17000 0.11718463 -3.036313 0 -2.9879845 -0.34485392 2444.4558 + 18000 0.11632659 -3.0376748 0 -2.9897002 -0.2781061 2444.4558 + 19000 0.11302219 -3.0324168 0 -2.985805 -0.35512798 2444.4558 + 20000 0.11916746 -3.0379931 0 -2.9888469 -0.30162295 2444.4558 +Loop time of 10.6193 on 4 procs for 20000 steps with 1724 atoms -Pair time (%) = 2.58861 (25.4472) -Neigh time (%) = 0.120185 (1.18147) -Comm time (%) = 5.72797 (56.3083) -Outpt time (%) = 0.114749 (1.12803) -Other time (%) = 1.621 (15.9351) +Pair time (%) = 2.52288 (23.7575) +Neigh time (%) = 0.122403 (1.15265) +Comm time (%) = 6.15133 (57.926) +Outpt time (%) = 0.114496 (1.07819) +Other time (%) = 1.70818 (16.0857) -Nlocal: 431 ave 494 max 376 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 95 ave 124 max 75 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 3578.5 ave 4170 max 3130 min -Histogram: 1 1 0 0 0 1 0 0 0 1 +Nlocal: 431 ave 486 max 376 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 95 ave 119 max 75 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 3599 ave 4160 max 3136 min +Histogram: 1 0 1 0 0 1 0 0 0 1 -Total # of neighbors = 14314 -Ave neighs/atom = 8.30278 -Neighbor list builds = 703 +Total # of neighbors = 14396 +Ave neighs/atom = 8.35035 +Neighbor list builds = 708 Dangerous builds = 0 diff --git a/examples/indent/log.indent.15Jan10.linux.1 b/examples/indent/log.indent.15Jan10.linux.1 new file mode 100644 index 0000000000..07305d2d8d --- /dev/null +++ b/examples/indent/log.indent.15Jan10.linux.1 @@ -0,0 +1,169 @@ +LAMMPS (15 Jan 2010) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# indenter + +fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 +fix 5 all enforce2d + +# Run with indenter + +timestep 0.003 +thermo 1000 +thermo_modify temp new + +dump 1 all atom 250 dump.indent +run 30000 +Memory usage per processor = 1.681 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 + 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336 + 2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124 + 3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992 + 4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862 + 5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419 + 6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903 + 7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826 + 8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891 + 9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731 + 10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873 + 11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816 + 12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346 + 13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369 + 14000 0.12310403 -3.051382 0 -2.9461573 0.87094191 445.45575 + 15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82352 + 16000 0.1232234 -3.041552 0 -2.9362254 0.75832843 456.81936 + 17000 0.12311118 -3.030034 0 -2.9248033 1.0485054 452.8323 + 18000 0.12062541 -3.0261654 0 -2.9230594 1.3986204 451.63454 + 19000 0.11959431 -3.0143087 0 -2.912084 1.3963137 457.8413 + 20000 0.12233664 -3.0015902 0 -2.8970214 1.1239088 470.04008 + 21000 0.1210006 -3.0285204 0 -2.9250937 0.76618907 472.8416 + 22000 0.11505847 -3.0270978 0 -2.9287502 0.59179225 475.44735 + 23000 0.1062361 -3.0129563 0 -2.9221497 1.0766136 470.98023 + 24000 0.11761512 -3.0246021 0 -2.9240692 1.2262 469.69643 + 25000 0.11981477 -3.0157425 0 -2.9133294 1.2723006 468.26408 + 26000 0.12526457 -3.0176582 0 -2.9105868 1.0036044 471.88494 + 27000 0.11104219 -3.0000175 0 -2.9051029 1.2623107 472.11836 + 28000 0.11671309 -2.9905489 0 -2.890787 1.3454172 477.01331 + 29000 0.1157317 -2.9898633 0 -2.8909403 1.4303533 475.82073 + 30000 0.11229533 -2.9715928 0 -2.875607 1.7055554 475.0214 +Loop time of 4.35538 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 3.31685 (76.1553) +Neigh time (%) = 0.096602 (2.21799) +Comm time (%) = 0.0599802 (1.37715) +Outpt time (%) = 0.0780416 (1.79184) +Other time (%) = 0.803903 (18.4577) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 112 ave 112 max 112 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3725 ave 3725 max 3725 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3725 +Ave neighs/atom = 8.86905 +Neighbor list builds = 618 +Dangerous builds = 0 + +# Run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 1.68109 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.11229533 -2.9715928 0 -2.875607 1.7064933 474.7603 + 31000 0.11036109 -3.027512 0 -2.9331796 -0.42632541 489.57558 + 32000 0.11671309 -3.0316059 0 -2.931844 -0.82816006 488.68762 + 33000 0.11506437 -3.0465535 0 -2.9482009 0.47107994 470.54092 + 34000 0.11715768 -3.0644476 0 -2.9643057 -0.58366391 472.44475 + 35000 0.11671309 -3.0760041 0 -2.9762422 -0.56272676 468.94534 + 36000 0.12398752 -3.0925677 0 -2.9865879 0.18154749 461.46873 + 37000 0.11004378 -3.0806447 0 -2.9865835 -0.75450867 470.31744 + 38000 0.12331239 -3.0816968 0 -2.9762941 -0.35874896 465.5292 + 39000 0.11770948 -3.0880755 0 -2.9874619 -0.077334145 462.50179 + 40000 0.10595189 -3.0780179 0 -2.9874543 -0.65171317 469.13325 + 41000 0.11687792 -3.0879131 0 -2.9880103 -0.068668695 462.98513 + 42000 0.11574146 -3.0869398 0 -2.9880084 -0.30082328 463.98643 + 43000 0.11223471 -3.0701662 0 -2.9742322 -0.59425846 469.81909 + 44000 0.11234637 -3.0803957 0 -2.9843663 0.0015987796 460.76994 + 45000 0.10734997 -3.0761205 0 -2.9843618 -0.48776299 468.44091 + 46000 0.11833938 -3.0742037 0 -2.9730517 -0.46109525 467.77871 + 47000 0.12350467 -3.0786237 0 -2.9730567 -0.017318306 462.96842 + 48000 0.11168549 -3.0788522 0 -2.9833877 -0.58269784 466.98458 + 49000 0.11090762 -3.0781886 0 -2.983389 -0.21864257 465.45083 + 50000 0.12296496 -3.0885018 0 -2.983396 -0.1588736 464.51112 + 51000 0.11590575 -3.0714767 0 -2.9724049 -0.48592248 468.01334 + 52000 0.11536929 -3.0817269 0 -2.9831136 -0.19186601 465.75759 + 53000 0.12007435 -3.0857508 0 -2.9831159 -0.3050418 464.31207 + 54000 0.11199238 -3.0788416 0 -2.9831148 -0.56772285 466.82226 + 55000 0.12055936 -3.0861672 0 -2.9831176 -0.15701886 463.59609 + 56000 0.11000648 -3.0771402 0 -2.9831108 -0.39372924 466.93212 + 57000 0.11889607 -3.0847427 0 -2.9831149 -0.43951694 465.66755 + 58000 0.11810413 -3.084068 0 -2.9831171 -0.1305519 463.55643 + 59000 0.11048269 -3.0775486 0 -2.9831122 -0.45654157 467.45681 + 60000 0.12522433 -3.0799036 0 -2.9728666 -0.30388067 465.61143 +Loop time of 3.99625 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 3.28251 (82.1398) +Neigh time (%) = 0.0976484 (2.4435) +Comm time (%) = 0.0598731 (1.49823) +Outpt time (%) = 0.078176 (1.95624) +Other time (%) = 0.478038 (11.9622) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3569 ave 3569 max 3569 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3569 +Ave neighs/atom = 8.49762 +Neighbor list builds = 627 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.15Jan10.linux.4 b/examples/indent/log.indent.15Jan10.linux.4 new file mode 100644 index 0000000000..d65d34a835 --- /dev/null +++ b/examples/indent/log.indent.15Jan10.linux.4 @@ -0,0 +1,169 @@ +LAMMPS (15 Jan 2010) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# indenter + +fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 +fix 5 all enforce2d + +# Run with indenter + +timestep 0.003 +thermo 1000 +thermo_modify temp new + +dump 1 all atom 250 dump.indent +run 30000 +Memory usage per processor = 1.67582 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 + 1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296 + 2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623 + 3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683 + 4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178 + 5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767 + 6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452 + 7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351 + 8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042 + 9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624 + 10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872 + 11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576 + 12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232 + 13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699 + 14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753 + 15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596 + 16000 0.12576912 -3.045218 0 -2.9377154 1.3482055 441.18584 + 17000 0.11546551 -3.0348365 0 -2.936141 1.6321325 439.40025 + 18000 0.12148747 -3.0221154 0 -2.9182726 1.609205 449.17016 + 19000 0.11883785 -3.0036775 0 -2.9020995 1.520402 447.04114 + 20000 0.1116571 -3.0038171 0 -2.9083768 1.4080041 461.66795 + 21000 0.11346038 -2.9899053 0 -2.8929237 1.1345811 473.87873 + 22000 0.11926485 -3.0240387 0 -2.9220957 0.80772178 473.29799 + 23000 0.11612528 -3.0131632 0 -2.9139037 1.156237 470.31955 + 24000 0.11982432 -3.0083335 0 -2.9059122 0.85637496 474.93226 + 25000 0.12180121 -3.0350504 0 -2.9309394 1.0110312 466.45846 + 26000 0.12162669 -3.0227576 0 -2.9187957 1.1166298 470.77026 + 27000 0.12483449 -3.0168213 0 -2.9101175 1.1071559 473.36703 + 28000 0.12163539 -2.9987869 0 -2.8948176 1.3491524 475.55085 + 29000 0.11642057 -2.9769343 0 -2.8774224 1.4239828 480.33353 + 30000 0.10870157 -2.9555739 0 -2.8626599 1.6371116 479.99173 +Loop time of 12.5054 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.06815 (8.54156) +Neigh time (%) = 0.0312489 (0.249884) +Comm time (%) = 8.85114 (70.7788) +Outpt time (%) = 0.113761 (0.909701) +Other time (%) = 2.44105 (19.52) + +Nlocal: 105 ave 117 max 91 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 93.5 ave 101 max 86 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 929.25 ave 1087 max 747 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 3717 +Ave neighs/atom = 8.85 +Neighbor list builds = 610 +Dangerous builds = 0 + +# Run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 1.67618 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.10870157 -2.9555739 0 -2.8626599 1.6368667 480.06355 + 31000 0.11742009 -3.0426559 0 -2.9422896 -0.61974385 486.03125 + 32000 0.11743947 -3.0430984 0 -2.9427156 -0.57446095 484.38425 + 33000 0.10906758 -3.0521153 0 -2.9588885 0.14488684 474.83856 + 34000 0.10882162 -3.0517476 0 -2.958731 -0.58875864 480.56035 + 35000 0.11728178 -3.0700596 0 -2.9698116 -0.46728955 467.83801 + 36000 0.11671309 -3.0835435 0 -2.9837816 -0.077854446 461.75538 + 37000 0.120273 -3.0765385 0 -2.9737337 -0.74814441 469.04134 + 38000 0.12413228 -3.079837 0 -2.9737335 -0.15354163 463.06311 + 39000 0.12345628 -3.0896373 0 -2.9841116 -0.23037447 462.80682 + 40000 0.1166066 -3.0635026 0 -2.9638317 -0.64725173 470.43369 + 41000 0.12616282 -3.0825618 0 -2.9747226 -0.13979263 464.17299 + 42000 0.11862874 -3.0761208 0 -2.9747215 -0.29238931 465.83769 + 43000 0.12615685 -3.0825584 0 -2.9747243 -0.58744843 467.72121 + 44000 0.11812006 -3.0862676 0 -2.9853031 -0.0078490026 462.42136 + 45000 0.10864373 -3.0781653 0 -2.9853008 -0.53226994 467.96375 + 46000 0.11996098 -3.0766086 0 -2.9740706 -0.35300687 466.55589 + 47000 0.11487693 -3.08309 0 -2.9848975 -0.10935691 463.30064 + 48000 0.11128933 -3.0800228 0 -2.984897 -0.68208339 468.91279 + 49000 0.11858895 -3.0862639 0 -2.9848986 -0.10614179 463.11287 + 50000 0.12202384 -3.0892005 0 -2.9848991 -0.35616069 463.67518 + 51000 0.11530148 -3.0719631 0 -2.9734078 -0.43855455 466.29926 + 52000 0.12316813 -3.0786916 0 -2.9734122 -0.023049947 462.07281 + 53000 0.12121289 -3.077019 0 -2.9734108 -0.42199794 465.63991 + 54000 0.11979361 -3.0778751 0 -2.9754801 -0.38084683 466.40222 + 55000 0.11359682 -3.0725746 0 -2.9754763 -0.18918704 463.36256 + 56000 0.11572799 -3.0744002 0 -2.9754804 -0.45381349 467.8495 + 57000 0.11398541 -3.0831681 0 -2.9857377 -0.29591888 464.15295 + 58000 0.11381093 -3.083018 0 -2.9857367 -0.27375249 463.32923 + 59000 0.11715994 -3.0858831 0 -2.9857392 -0.46384172 466.24658 + 60000 0.11710754 -3.0858382 0 -2.9857391 -0.24533836 463.04101 +Loop time of 13.0227 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.04613 (8.03316) +Neigh time (%) = 0.0321465 (0.24685) +Comm time (%) = 9.40179 (72.1955) +Outpt time (%) = 0.114501 (0.879247) +Other time (%) = 2.42811 (18.6452) + +Nlocal: 105 ave 111 max 100 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 92.25 ave 95 max 88 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 892.25 ave 1002 max 792 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3569 +Ave neighs/atom = 8.49762 +Neighbor list builds = 634 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.7Jul09.linux.1 b/examples/indent/log.indent.7Jul09.linux.1 deleted file mode 100644 index 7fa12f8c2e..0000000000 --- a/examples/indent/log.indent.7Jul09.linux.1 +++ /dev/null @@ -1,169 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d indenter simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.2 482748 temp new -fix 1 all nve -fix 2 lower setforce 0.0 0.0 0.0 -fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 - -# indenter - -fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 -fix 5 all enforce2d - -# Run with indenter - -timestep 0.003 -thermo 1000 -thermo_modify temp new - -dump 1 all atom 250 dump.indent -run 30000 -Memory usage per processor = 1.681 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 - 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336 - 2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124 - 3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992 - 4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862 - 5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419 - 6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903 - 7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826 - 8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891 - 9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731 - 10000 0.12475263 -3.0830722 0 -2.9764384 0.38108755 440.41873 - 11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816 - 12000 0.10823034 -3.0621355 0 -2.9696244 0.66497739 441.05346 - 13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369 - 14000 0.12310404 -3.051382 0 -2.9461573 0.8709418 445.45576 - 15000 0.11148459 -3.0402208 0 -2.944928 1.0042516 451.82353 - 16000 0.12322327 -3.041552 0 -2.9362254 0.75832747 456.81933 - 17000 0.12311088 -3.0300335 0 -2.924803 1.0485184 452.83217 - 18000 0.12062516 -3.0261639 0 -2.9230581 1.3986189 451.63458 - 19000 0.11958004 -3.0142969 0 -2.9120844 1.3964253 457.84108 - 20000 0.12231468 -3.0015738 0 -2.8970239 1.1240498 470.04449 - 21000 0.12075603 -3.0281424 0 -2.9249248 0.77047496 472.82097 - 22000 0.1140902 -3.0149866 0 -2.9174666 0.59890761 475.27346 - 23000 0.11660315 -3.022367 0 -2.9226991 0.86533578 474.33185 - 24000 0.11788061 -3.0130282 0 -2.9122684 1.0089196 468.47962 - 25000 0.11677694 -3.027 0 -2.9271835 0.95315571 470.28897 - 26000 0.12227277 -3.0174852 0 -2.9129711 1.0595574 469.3955 - 27000 0.11778994 -3.0019697 0 -2.9012873 1.2973295 472.846 - 28000 0.10834261 -2.9909288 0 -2.8983217 1.4598621 471.38654 - 29000 0.11506991 -2.9815688 0 -2.8832114 1.6220695 475.78184 - 30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487 -Loop time of 4.37522 on 1 procs for 30000 steps with 420 atoms - -Pair time (%) = 3.37476 (77.1334) -Neigh time (%) = 0.0958061 (2.18974) -Comm time (%) = 0.0581815 (1.3298) -Outpt time (%) = 0.0787945 (1.80092) -Other time (%) = 0.767685 (17.5462) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 110 ave 110 max 110 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3704 ave 3704 max 3704 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3704 -Ave neighs/atom = 8.81905 -Neighbor list builds = 620 -Dangerous builds = 0 - -# Run without indenter - -unfix 4 -run 30000 -Memory usage per processor = 1.68109 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487 - 31000 0.11111993 -3.0361785 0 -2.9411974 -0.27734293 487.43496 - 32000 0.12226168 -3.0352443 0 -2.9307397 -0.65334794 484.5377 - 33000 0.12141332 -3.0559903 0 -2.9522108 0.2052495 480.86455 - 34000 0.11608515 -3.0513192 0 -2.952094 -0.40452569 486.60815 - 35000 0.12135397 -3.0431351 0 -2.9394063 -0.54073868 492.67492 - 36000 0.11867423 -3.0517805 0 -2.9503423 0.17502223 481.35439 - 37000 0.11592678 -3.0389976 0 -2.9399078 -0.45434566 489.41107 - 38000 0.12303667 -3.0448814 0 -2.9397144 -0.37442535 488.51063 - 39000 0.11824399 -3.0658885 0 -2.964818 -0.020875637 485.34869 - 40000 0.10891424 -3.0684735 0 -2.9753777 -0.40194667 490.36569 - 41000 0.11971963 -3.0777108 0 -2.975379 -0.31502752 485.70356 - 42000 0.12242279 -3.0800244 0 -2.975382 -0.29154762 485.64123 - 43000 0.11191041 -3.0710358 0 -2.9753791 -0.47381376 485.98823 - 44000 0.11663432 -3.0750759 0 -2.9753813 -0.16155045 483.58595 - 45000 0.11931527 -3.0773695 0 -2.9753833 -0.26683012 485.76005 - 46000 0.11602561 -3.0745521 0 -2.9753778 -0.43504309 488.91425 - 47000 0.11378336 -3.072636 0 -2.9753783 -0.065265912 485.31689 - 48000 0.11466706 -3.0733926 0 -2.9753796 -0.34617216 489.24951 - 49000 0.11892658 -3.0770335 0 -2.9753796 -0.34745886 486.45808 - 50000 0.11518751 -3.0738396 0 -2.9753817 -0.13713339 483.56692 - 51000 0.11924377 -3.0773057 0 -2.9753807 -0.46696512 487.41041 - 52000 0.12732939 -3.084182 0 -2.9753457 -0.31430325 483.886 - 53000 0.1184932 -3.0766623 0 -2.9753788 -0.22727456 485.05121 - 54000 0.10979213 -3.0692247 0 -2.9753786 -0.46578194 487.22102 - 55000 0.11813596 -3.0763601 0 -2.975382 -0.21269197 485.60016 - 56000 0.11927788 -3.0820716 0 -2.9801174 -0.39257652 488.29363 - 57000 0.11370876 -3.077309 0 -2.9801151 -0.42695354 487.36404 - 58000 0.10977322 -3.0750653 0 -2.9812353 -0.13698023 483.43933 - 59000 0.11837611 -3.0824237 0 -2.9812403 -0.42226934 488.24864 - 60000 0.12513787 -3.0760063 0 -2.9690432 -0.27843098 488.02101 -Loop time of 4.06116 on 1 procs for 30000 steps with 420 atoms - -Pair time (%) = 3.34916 (82.4682) -Neigh time (%) = 0.097434 (2.39917) -Comm time (%) = 0.0584626 (1.43956) -Outpt time (%) = 0.0787721 (1.93965) -Other time (%) = 0.477326 (11.7534) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 106 ave 106 max 106 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3564 ave 3564 max 3564 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3564 -Ave neighs/atom = 8.48571 -Neighbor list builds = 632 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.7Jul09.linux.4 b/examples/indent/log.indent.7Jul09.linux.4 deleted file mode 100644 index 4f12de8e7f..0000000000 --- a/examples/indent/log.indent.7Jul09.linux.4 +++ /dev/null @@ -1,169 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d indenter simulation - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass 1 1.0 -mass 2 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -compute new mobile temp -velocity mobile create 0.2 482748 temp new -fix 1 all nve -fix 2 lower setforce 0.0 0.0 0.0 -fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 - -# indenter - -fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0 -fix 5 all enforce2d - -# Run with indenter - -timestep 0.003 -thermo 1000 -thermo_modify temp new - -dump 1 all atom 250 dump.indent -run 30000 -Memory usage per processor = 1.67582 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898 - 1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296 - 2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623 - 3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683 - 4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178 - 5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767 - 6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452 - 7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351 - 8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042 - 9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624 - 10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872 - 11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576 - 12000 0.10842719 -3.0646379 0 -2.9719584 0.65396033 442.56232 - 13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699 - 14000 0.12557378 -3.0570017 0 -2.949666 0.85725522 442.01753 - 15000 0.11934083 -3.0498848 0 -2.9478768 1.0394141 451.6596 - 16000 0.12576916 -3.0452181 0 -2.9377154 1.3482057 441.18585 - 17000 0.11546551 -3.0348365 0 -2.9361409 1.6321334 439.4002 - 18000 0.1214883 -3.0221153 0 -2.9182718 1.6092045 449.17018 - 19000 0.11883751 -3.0036774 0 -2.9020996 1.5203993 447.04217 - 20000 0.11165763 -3.0038239 0 -2.9083832 1.4080186 461.67014 - 21000 0.11347925 -2.9899447 0 -2.8929469 1.1346232 473.86859 - 22000 0.11913997 -3.0239282 0 -2.9220919 0.81021913 473.09495 - 23000 0.1148535 -3.0126427 0 -2.9144703 1.1401379 470.54689 - 24000 0.11671309 -3.016222 0 -2.9164601 0.84429095 472.7482 - 25000 0.11161515 -3.0207137 0 -2.9253093 1.0597826 467.28214 - 26000 0.11294692 -3.0085312 0 -2.9119885 1.0112464 469.64427 - 27000 0.12828831 -3.010401 0 -2.9007451 1.0769835 473.94697 - 28000 0.12123681 -3.0107629 0 -2.9071343 0.81020478 478.51729 - 29000 0.12528058 -3.01932 0 -2.912235 1.0826534 472.26351 - 30000 0.11527728 -3.0030382 0 -2.9045036 1.5931211 465.76942 -Loop time of 13.0055 on 4 procs for 30000 steps with 420 atoms - -Pair time (%) = 1.05029 (8.07573) -Neigh time (%) = 0.0304075 (0.233804) -Comm time (%) = 9.29519 (71.4711) -Outpt time (%) = 0.116246 (0.893821) -Other time (%) = 2.51339 (19.3255) - -Nlocal: 105 ave 112 max 97 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 95.5 ave 100 max 92 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 914.75 ave 1023 max 810 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3659 -Ave neighs/atom = 8.7119 -Neighbor list builds = 616 -Dangerous builds = 0 - -# Run without indenter - -unfix 4 -run 30000 -Memory usage per processor = 1.67614 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 30000 0.11527728 -3.0030382 0 -2.9045036 1.5932587 465.72917 - 31000 0.11671309 -3.0142211 0 -2.9144592 -0.37706203 481.50962 - 32000 0.11671309 -3.0227063 0 -2.9229444 -0.58012876 480.95432 - 33000 0.10635055 -3.0482223 0 -2.9573179 0.45560579 464.47424 - 34000 0.11877148 -3.0703768 0 -2.9688555 -0.32968186 475.82732 - 35000 0.1157547 -3.0679911 0 -2.9690484 -0.55386822 490.09322 - 36000 0.12250126 -3.0847099 0 -2.9800005 0.16762425 482.76837 - 37000 0.11211273 -3.076227 0 -2.9803973 -0.56416688 485.40738 - 38000 0.12332877 -3.074982 0 -2.9695653 -0.35777769 490.47511 - 39000 0.11065377 -3.0755102 0 -2.9809275 0.014347118 478.2741 - 40000 0.10710169 -3.0724742 0 -2.9809278 -0.55516693 490.26814 - 41000 0.1088162 -3.0739373 0 -2.9809254 -0.069868958 482.39533 - 42000 0.12792219 -3.0902767 0 -2.9809336 -0.26461148 484.55637 - 43000 0.11058857 -3.0754557 0 -2.9809288 -0.64800221 488.40619 - 44000 0.11162461 -3.0763412 0 -2.9809287 0.075505051 482.91497 - 45000 0.11497594 -3.0792046 0 -2.9809275 -0.38338131 485.15347 - 46000 0.10637288 -3.0718511 0 -2.9809276 -0.47729139 489.49592 - 47000 0.11706089 -3.0809897 0 -2.9809305 0.0034214827 482.52084 - 48000 0.11104829 -3.075849 0 -2.9809292 -0.58552878 486.85862 - 49000 0.11245495 -3.0770533 0 -2.9809311 -0.32773345 487.81722 - 50000 0.11875403 -3.0824388 0 -2.9809324 -0.1284175 480.82151 - 51000 0.10815089 -3.0733705 0 -2.9809273 -0.59528979 488.33208 - 52000 0.11766627 -3.0713521 0 -2.9707755 -0.14820961 485.02169 - 53000 0.12125512 -3.0857543 0 -2.98211 -0.27980304 483.66006 - 54000 0.11567186 -3.0809806 0 -2.9821087 -0.51734052 487.77367 - 55000 0.11215173 -3.0779718 0 -2.9821088 -0.13169059 482.81031 - 56000 0.10952092 -3.0757199 0 -2.9821056 -0.35508967 485.28191 - 57000 0.12592796 -3.0770934 0 -2.969455 -0.39550089 487.7802 - 58000 0.11671309 -3.0836904 0 -2.9839285 -0.17868279 485.62136 - 59000 0.10785966 -3.0761158 0 -2.9839215 -0.36413012 486.36951 - 60000 0.12108723 -3.0736236 0 -2.9701228 -0.30955784 486.51342 -Loop time of 12.9245 on 4 procs for 30000 steps with 420 atoms - -Pair time (%) = 1.03264 (7.98985) -Neigh time (%) = 0.0303019 (0.234454) -Comm time (%) = 9.32815 (72.1744) -Outpt time (%) = 0.115188 (0.891241) -Other time (%) = 2.41817 (18.7101) - -Nlocal: 105 ave 119 max 89 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 88 ave 91 max 84 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Neighs: 891.5 ave 1073 max 705 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3566 -Ave neighs/atom = 8.49048 -Neighbor list builds = 625 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.15Jan10.linux.1 b/examples/indent/log.indent.min.15Jan10.linux.1 new file mode 100644 index 0000000000..31a35f5973 --- /dev/null +++ b/examples/indent/log.indent.min.15Jan10.linux.1 @@ -0,0 +1,364 @@ +LAMMPS (15 Jan 2010) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +dump 1 all atom 10 dump.indent +dump_modify 1 scale no + +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36765 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 + 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 + 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 + 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 + 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 + 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 + 60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833 + 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833 + 74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833 +Loop time of 0.088959 on 1 procs for 74 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.17275755126 -3.19084058073 -3.19084306284 + Force two-norm initial, final = 6.74302 0.560627 + Force max component initial, final = 1.46877 0.0659033 + Final line search alpha, max atom move = 0.00643442 0.00042405 + Iterations, force evaluations = 74 411 + +Pair time (%) = 0.0751126 (84.4351) +Neigh time (%) = 0.000599623 (0.674044) +Comm time (%) = 0.000668287 (0.751231) +Outpt time (%) = 0.00545979 (6.13742) +Other time (%) = 0.0071187 (8.00223) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 95 ave 95 max 95 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3580 ave 3580 max 3580 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 4 +Dangerous builds = 0 + +fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36765 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254 + 80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258 + 90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565 + 100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336 + 110 0 -3.179003 0 -3.1778726 -0.34166119 435.98827 + 120 0 -3.1801625 0 -3.1792123 -0.29565217 435.68653 + 130 0 -3.1809815 0 -3.1802941 -0.20027291 434.85768 + 140 0 -3.1811433 0 -3.1804117 -0.18410512 434.64012 + 150 0 -3.1811799 0 -3.1804818 -0.17026693 433.50949 + 153 0 -3.1811948 0 -3.1804962 -0.16744954 434.13212 +Loop time of 0.0948579 on 1 procs for 79 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241291025 -3.1804948246 -3.18049620256 + Force two-norm initial, final = 1731.02 0.685103 + Force max component initial, final = 1265.65 0.414535 + Final line search alpha, max atom move = 0.00404562 0.00167705 + Iterations, force evaluations = 79 395 + +Pair time (%) = 0.0718243 (75.7178) +Neigh time (%) = 0.00421 (4.43821) +Comm time (%) = 0.000865698 (0.912626) +Outpt time (%) = 0.0062809 (6.62137) +Other time (%) = 0.011677 (12.31) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 97 ave 97 max 97 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3588 ave 3588 max 3588 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3588 +Ave neighs/atom = 8.54286 +Neighbor list builds = 28 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36765 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 153 0 -3.1811948 0 -0.18603384 -0.16726967 434.59896 + 160 0 -2.9090761 0 -2.6333579 2.1451765 434.59636 + 170 0 -3.0415034 0 -3.0104612 1.5045655 434.58197 + 180 0 -3.0884003 0 -3.0765732 1.2357823 434.6784 + 190 0 -3.0994422 0 -3.0898461 1.1644145 435.33819 + 200 0 -3.1014094 0 -3.0931133 1.1602171 435.31094 + 210 0 -3.1020409 0 -3.0941305 1.1796845 435.31094 + 218 0 -3.1023729 0 -3.0947356 1.2075369 432.58896 +Loop time of 0.0618999 on 1 procs for 65 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.186033840731 -3.09473282421 -3.09473557651 + Force two-norm initial, final = 1763.65 6.09015 + Force max component initial, final = 923.948 2.61452 + Final line search alpha, max atom move = 4.46936e-05 0.000116852 + Iterations, force evaluations = 65 254 + +Pair time (%) = 0.0465016 (75.1239) +Neigh time (%) = 0.00200272 (3.23541) +Comm time (%) = 0.00054121 (0.874331) +Outpt time (%) = 0.00475621 (7.68372) +Other time (%) = 0.00809813 (13.0826) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3643 ave 3643 max 3643 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3643 +Ave neighs/atom = 8.67381 +Neighbor list builds = 13 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36765 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 218 0 -3.1023729 0 2.0539539 1.2038441 433.91592 + 220 0 -2.922584 0 0.072390064 2.606152 433.91496 + 230 0 -2.668658 0 -2.4566172 5.0174959 434.00333 + 240 0 -2.8499593 0 -2.7922824 3.8552424 440.72122 + 250 0 -2.9028377 0 -2.8796685 3.5246606 442.95305 + 260 0 -2.9342106 0 -2.9178617 3.2306885 445.59917 + 270 0 -2.9475552 0 -2.9337449 3.1112267 447.66501 + 280 0 -2.9614138 0 -2.9474061 2.9766789 451.12838 + 290 0 -2.9644522 0 -2.9524572 2.9277774 454.89085 + 298 0 -2.9654767 0 -2.9534571 2.9061935 456.4284 +Loop time of 0.0732329 on 1 procs for 80 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 2.05395386014 -2.95345586858 -2.95345707065 + Force two-norm initial, final = 2336.86 4.81197 + Force max component initial, final = 1033.24 1.12466 + Final line search alpha, max atom move = 2.17025e-05 2.4408e-05 + Iterations, force evaluations = 80 284 + +Pair time (%) = 0.0531411 (72.5646) +Neigh time (%) = 0.00380373 (5.19402) +Comm time (%) = 0.000705957 (0.96399) +Outpt time (%) = 0.00632286 (8.63391) +Other time (%) = 0.00925922 (12.6435) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 111 ave 111 max 111 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3833 ave 3833 max 3833 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3833 +Ave neighs/atom = 9.12619 +Neighbor list builds = 24 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36765 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 298 0 -2.9654767 0 8.2210003 2.9190809 454.41334 + 300 0 -2.7621216 0 4.5058916 4.4502299 454.06402 + 310 0 -2.214107 0 -1.8570198 9.1404799 453.2056 + 320 0 -2.5845517 0 -2.5003642 6.8124918 457.44092 + 330 0 -2.6940218 0 -2.6550278 6.0220715 461.81499 + 340 0 -2.7954773 0 -2.7771007 5.055505 471.64033 + 350 0 -2.8359723 0 -2.8216608 4.7146597 474.53041 + 360 0 -2.8707479 0 -2.8555086 4.3640206 478.44751 + 370 0 -2.8985146 0 -2.8852323 4.1488357 478.96541 + 380 0 -2.9184545 0 -2.9063577 4.0038867 478.57916 + 390 0 -2.9534047 0 -2.9418684 3.7306329 478.56997 + 400 0 -2.9709434 0 -2.9603236 3.5759737 478.77255 + 410 0 -2.9762139 0 -2.9659699 3.5268712 478.77255 + 420 0 -2.9788671 0 -2.968956 3.4863442 479.18382 + 430 0 -2.9796162 0 -2.9696571 3.4698729 479.18382 + 440 0 -2.9801268 0 -2.970104 3.4556705 479.22342 + 450 0 -2.9805813 0 -2.9704955 3.4335489 479.40478 + 451 0 -2.980582 0 -2.9704962 3.4334591 479.40478 +Loop time of 0.143739 on 1 procs for 153 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 8.22100033773 -2.97049550901 -2.97049619082 + Force two-norm initial, final = 3725.57 0.535854 + Force max component initial, final = 1501.58 0.219552 + Final line search alpha, max atom move = 0.00121662 0.000267111 + Iterations, force evaluations = 153 573 + +Pair time (%) = 0.1072 (74.5799) +Neigh time (%) = 0.00532103 (3.70187) +Comm time (%) = 0.00130177 (0.905645) +Outpt time (%) = 0.012485 (8.6859) +Other time (%) = 0.0174308 (12.1267) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 113 ave 113 max 113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3785 ave 3785 max 3785 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3785 +Ave neighs/atom = 9.0119 +Neighbor list builds = 33 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36773 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 451 0 -2.980582 0 -2.3833646 3.4350302 479.18551 + 460 0 -2.8726162 0 -2.8272473 4.5455716 479.15328 + 470 0 -2.880565 0 -2.8535248 4.5703756 478.74101 + 480 0 -2.8820115 0 -2.8592698 4.5733959 478.74101 + 490 0 -2.8806998 0 -2.8620029 4.5816002 479.87472 + 491 0 -2.8807073 0 -2.8620055 4.5815308 479.87472 +Loop time of 0.0422289 on 1 procs for 40 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.3833646405 -2.86200293449 -2.86200547976 + Force two-norm initial, final = 522.804 3.78998 + Force max component initial, final = 231.873 0.638251 + Final line search alpha, max atom move = 7.15826e-05 4.56877e-05 + Iterations, force evaluations = 40 170 + +Pair time (%) = 0.0322249 (76.31) +Neigh time (%) = 0.000953674 (2.25834) +Comm time (%) = 0.000345945 (0.819214) +Outpt time (%) = 0.00312161 (7.39212) +Other time (%) = 0.00558281 (13.2203) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 113 ave 113 max 113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4067 ave 4067 max 4067 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4067 +Ave neighs/atom = 9.68333 +Neighbor list builds = 6 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36773 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 491 0 -2.8807073 0 -2.1679819 4.585633 479.44543 + 500 0 -2.7532686 0 -2.6702214 5.8020159 479.5121 + 510 0 -2.7503354 0 -2.7138407 5.932494 479.61846 + 520 0 -2.7762288 0 -2.7491112 5.7938294 480.0732 + 530 0 -2.7912456 0 -2.7629051 5.6519868 481.65929 + 540 0 -2.7986214 0 -2.7689174 5.5487195 483.15954 + 550 0 -2.8050648 0 -2.7765976 5.4825686 482.84908 + 560 0 -2.8105668 0 -2.7811537 5.4261717 483.24902 + 570 0 -2.8130782 0 -2.7833598 5.3724934 484.13871 + 580 0 -2.8171444 0 -2.7862871 5.2950558 484.30407 + 590 0 -2.8259537 0 -2.793999 5.1030432 486.0986 + 600 0 -2.8285456 0 -2.7965844 5.0684096 485.81809 + 610 0 -2.8323363 0 -2.8002701 4.9995343 486.51289 + 620 0 -2.8337937 0 -2.8012385 4.9643771 486.51289 + 628 0 -2.834416 0 -2.8018669 4.9220004 488.51178 +Loop time of 0.146192 on 1 procs for 137 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.16798187419 -2.80186509344 -2.8018668598 + Force two-norm initial, final = 566.719 1.92909 + Force max component initial, final = 248.893 0.49499 + Final line search alpha, max atom move = 0.000196603 9.73165e-05 + Iterations, force evaluations = 137 595 + +Pair time (%) = 0.113372 (77.5503) +Neigh time (%) = 0.00388694 (2.65879) +Comm time (%) = 0.00123096 (0.842012) +Outpt time (%) = 0.0100591 (6.88075) +Other time (%) = 0.0176427 (12.0682) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 113 ave 113 max 113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4102 ave 4102 max 4102 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4102 +Ave neighs/atom = 9.76667 +Neighbor list builds = 24 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.15Jan10.linux.4 b/examples/indent/log.indent.min.15Jan10.linux.4 new file mode 100644 index 0000000000..d55d98cd8c --- /dev/null +++ b/examples/indent/log.indent.min.15Jan10.linux.4 @@ -0,0 +1,370 @@ +LAMMPS (15 Jan 2010) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +dump 1 all atom 10 dump.indent +dump_modify 1 scale no + +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36247 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 + 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 + 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 + 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 + 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 + 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 + 60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833 + 70 0 -3.190782 0 -3.190782 -0.75177926 435.53833 + 74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833 +Loop time of 0.246888 on 4 procs for 74 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.17275755126 -3.19084058192 -3.19084306553 + Force two-norm initial, final = 6.74302 0.560405 + Force max component initial, final = 1.46877 0.0658777 + Final line search alpha, max atom move = 0.00643452 0.000423891 + Iterations, force evaluations = 74 411 + +Pair time (%) = 0.0227443 (9.21238) +Neigh time (%) = 0.000197589 (0.0800319) +Comm time (%) = 0.126274 (51.1464) +Outpt time (%) = 0.0109727 (4.44439) +Other time (%) = 0.0866994 (35.1168) + +Nlocal: 105 ave 110 max 99 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 84 ave 90 max 79 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 895 ave 909 max 887 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 4 +Dangerous builds = 0 + +fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36247 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253 + 80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257 + 90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564 + 100 0 -3.1770919 0 -3.1759284 -0.36787365 436.0732 + 110 0 -3.1795983 0 -3.1785044 -0.32332681 435.97859 + 120 0 -3.180804 0 -3.180035 -0.20922183 435.10072 + 130 0 -3.1809911 0 -3.1802835 -0.19956075 434.94438 + 140 0 -3.1812658 0 -3.1804986 -0.15369335 433.43512 + 146 0 -3.1812455 0 -3.1805445 -0.14839824 435.00934 +Loop time of 0.244992 on 4 procs for 72 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241374157 -3.18054133059 -3.18054446743 + Force two-norm initial, final = 1731.02 0.676007 + Force max component initial, final = 1265.65 0.173903 + Final line search alpha, max atom move = 0.00387145 0.000673254 + Iterations, force evaluations = 72 345 + +Pair time (%) = 0.0189722 (7.744) +Neigh time (%) = 0.000907362 (0.370364) +Comm time (%) = 0.109216 (44.5793) +Outpt time (%) = 0.0110395 (4.50607) +Other time (%) = 0.104857 (42.8003) + +Nlocal: 105 ave 112 max 100 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 90 ave 91 max 87 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 898.5 ave 1008 max 803 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3594 +Ave neighs/atom = 8.55714 +Neighbor list builds = 19 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36255 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 146 0 -3.1812455 0 -0.19421025 -0.14865569 434.25598 + 150 0 -3.014014 0 -2.150849 1.2739028 434.25631 + 160 0 -3.0201036 0 -2.9704071 1.6341186 434.25887 + 170 0 -3.0776968 0 -3.0613388 1.3034529 434.25929 + 180 0 -3.0967588 0 -3.0866334 1.1860423 434.48981 + 190 0 -3.1005652 0 -3.0919539 1.173751 435.09317 + 196 0 -3.1017505 0 -3.0934822 1.1684119 435.09317 +Loop time of 0.126112 on 4 procs for 50 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.194210248978 -3.09347927442 -3.09348223433 + Force two-norm initial, final = 1761.49 4.17181 + Force max component initial, final = 925.173 0.656203 + Final line search alpha, max atom move = 6.95708e-05 4.56525e-05 + Iterations, force evaluations = 50 167 + +Pair time (%) = 0.00918353 (7.28204) +Neigh time (%) = 0.00046593 (0.369457) +Comm time (%) = 0.0530897 (42.0973) +Outpt time (%) = 0.00773758 (6.13548) +Other time (%) = 0.0556353 (44.1158) + +Nlocal: 105 ave 112 max 100 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 94.5 ave 97 max 93 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 917 ave 1007 max 843 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3668 +Ave neighs/atom = 8.73333 +Neighbor list builds = 10 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36255 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 196 0 -3.1017505 0 2.1127939 1.1699413 434.52439 + 200 0 -2.7394854 0 -1.0892906 4.0030636 434.52138 + 210 0 -2.7544814 0 -2.577826 4.4052563 436.40456 + 220 0 -2.8579353 0 -2.8074636 3.7804661 439.78822 + 230 0 -2.9022246 0 -2.8784961 3.4821675 443.55437 + 240 0 -2.9305421 0 -2.9126522 3.2316165 445.02349 + 250 0 -2.9448077 0 -2.9342638 3.1036978 445.38017 + 260 0 -2.9566418 0 -2.9487878 2.9448267 447.26452 + 270 0 -2.9806907 0 -2.9726111 2.6661854 451.51922 + 280 0 -3.013399 0 -3.0078799 2.3765866 454.51723 + 288 0 -3.0156794 0 -3.0100369 2.3566078 454.38651 +Loop time of 0.219116 on 4 procs for 92 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 2.11279386005 -3.01003409316 -3.01003689972 + Force two-norm initial, final = 2354.19 10.6992 + Force max component initial, final = 1030.75 2.3669 + Final line search alpha, max atom move = 1.01822e-05 2.41002e-05 + Iterations, force evaluations = 92 281 + +Pair time (%) = 0.0156299 (7.13319) +Neigh time (%) = 0.00118351 (0.54013) +Comm time (%) = 0.0921606 (42.0602) +Outpt time (%) = 0.0140008 (6.38967) +Other time (%) = 0.0961409 (43.8768) + +Nlocal: 105 ave 112 max 100 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 96.5 ave 103 max 92 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 944.25 ave 1053 max 860 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 3777 +Ave neighs/atom = 8.99286 +Neighbor list builds = 24 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36262 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 288 0 -3.0156794 0 7.1171473 2.3555051 454.59923 + 290 0 -2.8452078 0 3.5864588 3.6844427 454.59834 + 300 0 -2.4748788 0 -2.0951207 7.1542954 454.57168 + 310 0 -2.6443354 0 -2.5599454 6.2217659 455.28113 + 320 0 -2.7292243 0 -2.6964225 5.5592489 460.55651 + 330 0 -2.843175 0 -2.8202032 4.6458399 462.77621 + 340 0 -2.8828279 0 -2.8618415 4.2253457 464.38774 + 350 0 -2.9314767 0 -2.9140209 3.6430932 466.80255 + 360 0 -2.951292 0 -2.9358399 3.4523563 466.97017 + 370 0 -2.9671005 0 -2.9510401 3.3004621 468.29617 + 380 0 -2.973776 0 -2.957996 3.2306532 468.82687 + 390 0 -2.9835714 0 -2.9670369 3.1607664 468.75897 + 400 0 -2.9932702 0 -2.977073 3.0666646 469.88321 + 410 0 -2.9973126 0 -2.9803761 3.0069895 470.27542 + 420 0 -2.9984004 0 -2.9811103 2.9747758 471.11611 + 422 0 -2.9983819 0 -2.981117 2.9749319 471.11611 +Loop time of 0.350343 on 4 procs for 134 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.11714730709 -2.98111566911 -2.98111697463 + Force two-norm initial, final = 3561.96 4.0693 + Force max component initial, final = 1428.53 0.756423 + Final line search alpha, max atom move = 3.21187e-05 2.42953e-05 + Iterations, force evaluations = 134 463 + +Pair time (%) = 0.026032 (7.43045) +Neigh time (%) = 0.00179356 (0.511946) +Comm time (%) = 0.148482 (42.3818) +Outpt time (%) = 0.0216332 (6.17487) +Other time (%) = 0.152402 (43.5009) + +Nlocal: 105 ave 121 max 90 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 95.5 ave 104 max 88 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 967.75 ave 1191 max 736 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3871 +Ave neighs/atom = 9.21667 +Neighbor list builds = 34 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36296 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 422 0 -2.9983819 0 -2.4247091 2.976748 470.82869 + 430 0 -2.8725327 0 -2.7997215 4.093326 470.87233 + 440 0 -2.8860983 0 -2.8443512 4.05638 471.21959 + 450 0 -2.8837069 0 -2.8563965 4.0883499 472.2015 + 460 0 -2.8870396 0 -2.8614394 4.0398397 472.60855 + 470 0 -2.8915759 0 -2.8693237 3.944498 474.43122 + 480 0 -2.8940851 0 -2.8749099 3.8294703 476.5633 + 490 0 -2.8958201 0 -2.8779389 3.7886654 476.98929 + 500 0 -2.8985129 0 -2.882209 3.718154 476.98929 + 510 0 -2.9021532 0 -2.8876383 3.6192332 478.74191 + 520 0 -2.9053108 0 -2.8905916 3.5389784 481.11522 + 530 0 -2.9159143 0 -2.8998435 3.2913534 484.3153 + 540 0 -2.9333582 0 -2.9170394 3.1513222 484.85518 + 550 0 -2.98876 0 -2.9767979 2.671911 490.94952 + 560 0 -3.0072462 0 -2.9963022 2.5412341 493.20873 + 570 0 -3.0160445 0 -3.0048815 2.4187632 494.7112 + 580 0 -3.0190419 0 -3.00767 2.3711144 494.37115 + 590 0 -3.0231749 0 -3.0121455 2.2881615 495.84889 + 600 0 -3.0334658 0 -3.0232212 2.1610123 496.09973 + 610 0 -3.0358972 0 -3.0252764 2.1419621 495.71362 + 618 0 -3.0361541 0 -3.0256331 2.1374199 496.04168 +Loop time of 0.613937 on 4 procs for 196 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.42470908258 -3.02563262554 -3.02563311224 + Force two-norm initial, final = 508.719 2.98428 + Force max component initial, final = 211.612 0.537959 + Final line search alpha, max atom move = 2.26792e-05 1.22005e-05 + Iterations, force evaluations = 196 858 + +Pair time (%) = 0.0481284 (7.83931) +Neigh time (%) = 0.00212854 (0.346704) +Comm time (%) = 0.271916 (44.2906) +Outpt time (%) = 0.0292426 (4.76313) +Other time (%) = 0.262521 (42.7602) + +Nlocal: 105 ave 124 max 88 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 98 ave 107 max 90 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 942.25 ave 1161 max 713 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3769 +Ave neighs/atom = 8.97381 +Neighbor list builds = 40 +Dangerous builds = 0 + +fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +Memory usage per processor = 2.36306 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 618 0 -3.0361541 0 -2.4579655 2.138849 495.71024 + 620 0 -2.9288993 0 -2.7516494 2.9847946 495.71314 + 630 0 -2.9388109 0 -2.8894904 3.1001401 495.97031 + 640 0 -2.9361404 0 -2.9095486 3.1723056 496.20922 + 650 0 -2.9407328 0 -2.9154647 3.1523225 496.11805 + 660 0 -2.9420684 0 -2.9207628 3.1714113 495.89076 + 670 0 -2.9441863 0 -2.9221769 3.1712165 495.45823 + 680 0 -2.9436435 0 -2.9227436 3.1961543 494.63144 + 682 0 -2.9436428 0 -2.9227484 3.1915839 495.34378 +Loop time of 0.22681 on 4 procs for 64 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.45796553801 -2.92274687021 -2.92274841293 + Force two-norm initial, final = 515.393 3.46718 + Force max component initial, final = 248.949 0.912949 + Final line search alpha, max atom move = 4.9235e-05 4.4949e-05 + Iterations, force evaluations = 64 317 + +Pair time (%) = 0.0175934 (7.7569) +Neigh time (%) = 0.00111032 (0.489537) +Comm time (%) = 0.101238 (44.6355) +Outpt time (%) = 0.0110177 (4.85768) +Other time (%) = 0.0958505 (42.2604) + +Nlocal: 105 ave 123 max 86 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 98.25 ave 109 max 87 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 968 ave 1232 max 719 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3872 +Ave neighs/atom = 9.21905 +Neighbor list builds = 21 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.7Jul09.linux.1 b/examples/indent/log.indent.min.7Jul09.linux.1 deleted file mode 100644 index 42139f5371..0000000000 --- a/examples/indent/log.indent.min.7Jul09.linux.1 +++ /dev/null @@ -1,369 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d indenter simulation with minimization instead of dynamics - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass * 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -fix 2 lower setforce 0.0 0.0 0.0 - -# indenter - -fix 5 all enforce2d - -# minimize with indenter - -thermo 10 - -dump 1 all atom 10 dump.indent -dump_modify 1 scale no - -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36765 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 - 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 - 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 - 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 - 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 - 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 - 60 0 -3.1906458 0 -3.1906458 -0.78391532 435.53833 - 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833 - 74 0 -3.1908431 0 -3.1908431 -0.7389172 435.53833 -Loop time of 0.089426 on 1 procs for 74 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -3.17275755126 -3.19084058014 -3.19084306149 - Force two-norm initial, final = 6.74302 0.560739 - Force max component initial, final = 1.46877 0.0659162 - Final line search alpha, max atom move = 0.00643437 0.000424129 - Iterations, force evaluations = 74 411 - -Pair time (%) = 0.074801 (83.6456) -Neigh time (%) = 0.000599623 (0.670524) -Comm time (%) = 0.000761271 (0.851285) -Outpt time (%) = 0.00557613 (6.23547) -Other time (%) = 0.00768805 (8.5971) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 95 ave 95 max 95 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3580 ave 3580 max 3580 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3580 -Ave neighs/atom = 8.52381 -Neighbor list builds = 4 -Dangerous builds = 0 - -fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36765 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 74 0 -3.1908431 0 -2.0624125 -0.73821514 435.95254 - 80 0 -3.1521235 0 -3.1418193 -0.26108246 435.95258 - 90 0 -3.1725011 0 -3.1715059 -0.36505592 436.10565 - 100 0 -3.1770957 0 -3.1759313 -0.36790205 436.07344 - 110 0 -3.1790078 0 -3.177998 -0.33507478 436.17872 - 120 0 -3.1806189 0 -3.1797788 -0.25814928 436.17872 - 130 0 -3.1807519 0 -3.1799742 -0.24358133 434.54581 - 140 0 -3.18119 0 -3.1805338 -0.12889908 432.85282 - 143 0 -3.1812477 0 -3.1805537 -0.1274024 435.36966 -Loop time of 0.0776429 on 1 procs for 69 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.06241249301 -3.18055125011 -3.1805537171 - Force two-norm initial, final = 1731.02 0.50754 - Force max component initial, final = 1265.65 0.134224 - Final line search alpha, max atom move = 0.00356061 0.000477918 - Iterations, force evaluations = 69 321 - -Pair time (%) = 0.0586853 (75.5836) -Neigh time (%) = 0.00300622 (3.87185) -Comm time (%) = 0.00072217 (0.930117) -Outpt time (%) = 0.00551438 (7.10224) -Other time (%) = 0.00971484 (12.5122) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 97 ave 97 max 97 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3592 ave 3592 max 3592 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3592 -Ave neighs/atom = 8.55238 -Neighbor list builds = 20 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36765 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 143 0 -3.1812477 0 -0.20603921 -0.12780422 434.00086 - 150 0 -2.9166198 0 -2.6416545 2.1362286 434.00451 - 160 0 -3.0353563 0 -3.008042 1.5943256 434.02366 - 170 0 -3.083974 0 -3.0715304 1.2922524 434.28347 - 180 0 -3.0944428 0 -3.0845539 1.2202659 434.39044 - 190 0 -3.1006452 0 -3.0921604 1.1820215 434.47518 - 200 0 -3.1015749 0 -3.0933672 1.1854353 434.07616 - 202 0 -3.1015946 0 -3.0933731 1.1852641 434.07616 -Loop time of 0.0565 on 1 procs for 59 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.206039208467 -3.09337112336 -3.09337312876 - Force two-norm initial, final = 1758.06 4.63149 - Force max component initial, final = 925.071 1.21437 - Final line search alpha, max atom move = 3.81154e-05 4.62863e-05 - Iterations, force evaluations = 59 222 - -Pair time (%) = 0.0407476 (72.1198) -Neigh time (%) = 0.0030787 (5.44903) -Comm time (%) = 0.000559568 (0.990387) -Outpt time (%) = 0.00482178 (8.53413) -Other time (%) = 0.00729227 (12.9067) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 107 ave 107 max 107 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3684 ave 3684 max 3684 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3684 -Ave neighs/atom = 8.77143 -Neighbor list builds = 20 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36765 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 202 0 -3.1015946 0 2.0766672 1.1844063 434.39055 - 210 0 -2.520913 0 -2.0690757 5.8013421 434.38134 - 220 0 -2.8039381 0 -2.7187821 4.1286417 439.67791 - 230 0 -2.8820548 0 -2.8528964 3.6796868 441.33006 - 240 0 -2.9261338 0 -2.9080962 3.2755112 445.24451 - 250 0 -2.9383137 0 -2.9266043 3.189536 444.61438 - 260 0 -2.9517388 0 -2.9424768 3.016748 445.58557 - 270 0 -2.9697366 0 -2.9619145 2.8041755 451.59439 - 280 0 -2.9968256 0 -2.9897502 2.4954221 454.90645 - 290 0 -3.013823 0 -3.0081202 2.4050739 454.15218 - 300 0 -3.0214909 0 -3.015636 2.2897823 455.93968 - 310 0 -3.0265359 0 -3.0204169 2.2635274 455.4861 - 320 0 -3.027514 0 -3.0214271 2.236737 455.17707 - 330 0 -3.0291397 0 -3.0228192 2.171714 456.01607 - 338 0 -3.0296169 0 -3.0231811 2.1574108 456.53101 -Loop time of 0.120724 on 1 procs for 136 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 2.0766672396 -3.0231792545 -3.02318109385 - Force two-norm initial, final = 2344.54 2.48756 - Force max component initial, final = 1037.14 0.398868 - Final line search alpha, max atom move = 0.000118496 4.72641e-05 - Iterations, force evaluations = 136 481 - -Pair time (%) = 0.0887501 (73.5149) -Neigh time (%) = 0.00563741 (4.66967) -Comm time (%) = 0.00114322 (0.946968) -Outpt time (%) = 0.0102112 (8.45833) -Other time (%) = 0.014982 (12.4101) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 111 ave 111 max 111 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3777 ave 3777 max 3777 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3777 -Ave neighs/atom = 8.99286 -Neighbor list builds = 36 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36765 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 338 0 -3.0296169 0 6.961911 2.1609896 455.77497 - 340 0 -2.8586172 0 3.4274844 3.4930046 455.77548 - 350 0 -2.304443 0 -2.0147753 8.1347595 455.82935 - 360 0 -2.6395219 0 -2.5815108 6.1050134 457.95769 - 370 0 -2.7821529 0 -2.7562487 4.9838644 463.79818 - 380 0 -2.8608313 0 -2.8356522 4.3574266 464.8841 - 390 0 -2.8864591 0 -2.8638843 4.0677888 464.84671 - 400 0 -2.9390045 0 -2.9225692 3.4493421 469.61713 - 410 0 -2.9595506 0 -2.9439395 3.295113 468.52735 - 420 0 -2.9680709 0 -2.9519988 3.2145507 469.64 - 430 0 -2.9725693 0 -2.9563543 3.1767655 469.60893 - 440 0 -2.9843733 0 -2.9680525 3.0830944 470.37202 - 450 0 -2.9946883 0 -2.9781239 2.9958694 470.99594 - 460 0 -2.9970525 0 -2.9805938 2.9608762 472.16068 - 470 0 -2.9983522 0 -2.9814143 2.9400748 471.95229 - 472 0 -2.9983603 0 -2.9814207 2.9398944 471.95229 -Loop time of 0.121973 on 1 procs for 134 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 6.96191096541 -2.98142046882 -2.98142066081 - Force two-norm initial, final = 3554.26 1.67097 - Force max component initial, final = 1417.97 0.211357 - Final line search alpha, max atom move = 2.88431e-05 6.09618e-06 - Iterations, force evaluations = 134 481 - -Pair time (%) = 0.0894356 (73.3241) -Neigh time (%) = 0.00557256 (4.56868) -Comm time (%) = 0.00115991 (0.950953) -Outpt time (%) = 0.0109332 (8.96359) -Other time (%) = 0.0148718 (12.1927) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 115 ave 115 max 115 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3838 ave 3838 max 3838 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3838 -Ave neighs/atom = 9.1381 -Neighbor list builds = 35 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36765 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 472 0 -2.9983603 0 -2.4280353 2.9444196 471.22697 - 480 0 -2.8863925 0 -2.7990921 3.9536272 471.26019 - 490 0 -2.8863751 0 -2.8438685 4.0283513 471.37872 - 500 0 -2.8874137 0 -2.8553934 4.0257436 472.13493 - 510 0 -2.8891518 0 -2.8680243 3.9855761 473.29808 - 520 0 -2.892536 0 -2.8708711 3.903257 476.05078 - 530 0 -2.895889 0 -2.875555 3.8192823 476.37839 - 539 0 -2.8963524 0 -2.8766806 3.8020824 476.98607 -Loop time of 0.075753 on 1 procs for 67 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.42803525652 -2.87667971779 -2.87668061174 - Force two-norm initial, final = 505.843 4.76344 - Force max component initial, final = 209.948 1.46556 - Final line search alpha, max atom move = 1.63098e-05 2.39029e-05 - Iterations, force evaluations = 67 313 - -Pair time (%) = 0.0584297 (77.1319) -Neigh time (%) = 0.00240541 (3.17533) -Comm time (%) = 0.000724316 (0.956155) -Outpt time (%) = 0.00472283 (6.23452) -Other time (%) = 0.0094707 (12.5021) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 117 ave 117 max 117 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4020 ave 4020 max 4020 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4020 -Ave neighs/atom = 9.57143 -Neighbor list builds = 15 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36773 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 539 0 -2.8963524 0 -2.1448516 3.8101192 475.97994 - 540 0 -2.8284353 0 -2.3728207 4.3388795 475.97994 - 550 0 -2.7618007 0 -2.7173482 5.1686742 476.1911 - 560 0 -2.7775101 0 -2.7536284 5.1254483 476.0715 - 570 0 -2.8018137 0 -2.7801844 4.875653 479.07433 - 580 0 -2.8348619 0 -2.8106477 4.6622148 479.08037 - 590 0 -2.8478953 0 -2.8242027 4.5831784 478.89146 - 600 0 -2.8561474 0 -2.8313225 4.4709421 479.12303 - 610 0 -2.8607838 0 -2.8355791 4.3763977 480.83847 - 620 0 -2.8644617 0 -2.838614 4.3067029 481.24727 - 630 0 -2.8661483 0 -2.8401307 4.2724321 481.24727 - 640 0 -2.8729811 0 -2.845837 4.1671583 481.57706 - 650 0 -2.8819751 0 -2.8539942 4.0710845 481.94034 - 660 0 -2.8847714 0 -2.8566531 4.0337696 482.16244 - 670 0 -2.8862614 0 -2.8578008 4.0074194 482.16244 - 676 0 -2.8863082 0 -2.8579227 4.0016092 482.42577 -Loop time of 0.133903 on 1 procs for 137 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.14485156833 -2.8579216319 -2.85792271133 - Force two-norm initial, final = 575.194 2.83836 - Force max component initial, final = 246.366 0.900012 - Final line search alpha, max atom move = 5.35906e-05 4.82321e-05 - Iterations, force evaluations = 137 541 - -Pair time (%) = 0.101857 (76.0677) -Neigh time (%) = 0.00354767 (2.64944) -Comm time (%) = 0.00121427 (0.906826) -Outpt time (%) = 0.0110219 (8.23123) -Other time (%) = 0.0162623 (12.1449) - -Nlocal: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 117 ave 117 max 117 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4067 ave 4067 max 4067 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4067 -Ave neighs/atom = 9.68333 -Neighbor list builds = 22 -Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.7Jul09.linux.4 b/examples/indent/log.indent.min.7Jul09.linux.4 deleted file mode 100644 index 34d384a4e3..0000000000 --- a/examples/indent/log.indent.min.7Jul09.linux.4 +++ /dev/null @@ -1,370 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d indenter simulation with minimization instead of dynamics - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.9 -Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 -region box block 0 20 0 10 -0.25 0.25 -create_box 2 box -Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 420 atoms - -mass * 1.0 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -60 atoms in group lower -group mobile subtract all lower -360 atoms in group mobile -set group lower type 2 - 60 settings made for type - -# initial velocities - -fix 2 lower setforce 0.0 0.0 0.0 - -# indenter - -fix 5 all enforce2d - -# minimize with indenter - -thermo 10 - -dump 1 all atom 10 dump.indent -dump_modify 1 scale no - -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36247 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 - 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528 - 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563 - 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112 - 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833 - 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833 - 60 0 -3.1906458 0 -3.1906458 -0.78391529 435.53833 - 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833 - 74 0 -3.1908431 0 -3.1908431 -0.73891689 435.53833 -Loop time of 0.215456 on 4 procs for 74 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -3.17275755126 -3.19084058139 -3.19084306435 - Force two-norm initial, final = 6.74302 0.560503 - Force max component initial, final = 1.46877 0.0658891 - Final line search alpha, max atom move = 0.00643447 0.000423962 - Iterations, force evaluations = 74 411 - -Pair time (%) = 0.022081 (10.2485) -Neigh time (%) = 0.000195861 (0.0909054) -Comm time (%) = 0.107793 (50.0301) -Outpt time (%) = 0.0101855 (4.72744) -Other time (%) = 0.0752007 (34.9031) - -Nlocal: 105 ave 111 max 99 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 84 ave 90 max 78 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 895 ave 911 max 888 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 3580 -Ave neighs/atom = 8.52381 -Neighbor list builds = 4 -Dangerous builds = 0 - -fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36251 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 74 0 -3.1908431 0 -2.0624134 -0.73821482 435.95253 - 80 0 -3.1521235 0 -3.1418193 -0.26108213 435.95257 - 90 0 -3.1725009 0 -3.1715057 -0.36505532 436.10564 - 100 0 -3.177093 0 -3.1759292 -0.36788198 436.07327 - 110 0 -3.1795715 0 -3.1784814 -0.32383634 435.95359 - 120 0 -3.1802472 0 -3.1794125 -0.28110358 435.12253 - 130 0 -3.1808946 0 -3.1801058 -0.22616311 434.75819 - 140 0 -3.1811811 0 -3.1804555 -0.16882959 433.62172 - 148 0 -3.1812301 0 -3.1805215 -0.16062302 434.1409 -Loop time of 0.224046 on 4 procs for 74 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.06241337528 -3.18051942016 -3.18052152763 - Force two-norm initial, final = 1731.02 0.458909 - Force max component initial, final = 1265.65 0.221751 - Final line search alpha, max atom move = 0.00250114 0.00055463 - Iterations, force evaluations = 74 356 - -Pair time (%) = 0.0191688 (8.55574) -Neigh time (%) = 0.00120753 (0.538965) -Comm time (%) = 0.100357 (44.7932) -Outpt time (%) = 0.0105996 (4.731) -Other time (%) = 0.0927126 (41.3811) - -Nlocal: 105 ave 111 max 99 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 87 ave 90 max 84 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 896 ave 999 max 791 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3584 -Ave neighs/atom = 8.53333 -Neighbor list builds = 27 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36251 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 148 0 -3.1812301 0 -0.18956754 -0.1604829 434.51995 - 150 0 -3.095721 0 -1.4570917 0.56252386 434.51977 - 160 0 -3.0094505 0 -2.8879891 1.6056155 434.51159 - 170 0 -3.0712576 0 -3.0461099 1.3150004 434.48634 - 180 0 -3.0919922 0 -3.0805103 1.2089866 434.4778 - 190 0 -3.1001557 0 -3.091098 1.1597663 434.92027 - 192 0 -3.1001613 0 -3.0911135 1.1597453 434.92027 -Loop time of 0.0922478 on 4 procs for 44 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.189567544179 -3.09111043936 -3.09111351567 - Force two-norm initial, final = 1762.82 7.39274 - Force max component initial, final = 924.443 2.0665 - Final line search alpha, max atom move = 2.33508e-05 4.82545e-05 - Iterations, force evaluations = 44 130 - -Pair time (%) = 0.00678003 (7.3498) -Neigh time (%) = 0.000626624 (0.679283) -Comm time (%) = 0.0388998 (42.1689) -Outpt time (%) = 0.00712276 (7.72133) -Other time (%) = 0.0388185 (42.0807) - -Nlocal: 105 ave 111 max 98 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 93.5 ave 96 max 92 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 918 ave 999 max 823 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 3672 -Ave neighs/atom = 8.74286 -Neighbor list builds = 14 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36251 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 192 0 -3.1001613 0 2.1397449 1.1596258 434.96505 - 200 0 -2.5007873 0 -1.92419 5.8474143 434.96 - 210 0 -2.7571181 0 -2.6183912 4.3908294 436.40494 - 220 0 -2.8469394 0 -2.7899856 3.8274551 440.10986 - 230 0 -2.9049319 0 -2.8826176 3.4460145 443.45437 - 240 0 -2.9276486 0 -2.9111566 3.2520705 444.18526 - 250 0 -2.9445729 0 -2.9354012 3.0848831 443.92809 - 260 0 -2.9641063 0 -2.9564606 2.8101826 451.23574 - 270 0 -2.9903407 0 -2.9832949 2.5127065 453.82669 - 280 0 -3.0140859 0 -3.0083556 2.3384981 456.42508 - 290 0 -3.0184171 0 -3.0127622 2.3081304 454.69284 - 300 0 -3.0268999 0 -3.0208085 2.2262732 455.83178 - 310 0 -3.0279478 0 -3.0218766 2.2095343 454.93707 - 311 0 -3.0279511 0 -3.0218794 2.2095092 454.93707 -Loop time of 0.25761 on 4 procs for 119 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 2.13974493524 -3.02187658409 -3.02187944028 - Force two-norm initial, final = 2364.71 5.58912 - Force max component initial, final = 1047.79 1.30644 - Final line search alpha, max atom move = 3.71246e-05 4.8501e-05 - Iterations, force evaluations = 119 376 - -Pair time (%) = 0.0203169 (7.8867) -Neigh time (%) = 0.00125414 (0.486838) -Comm time (%) = 0.108068 (41.9502) -Outpt time (%) = 0.0182751 (7.0941) -Other time (%) = 0.109696 (42.5822) - -Nlocal: 105 ave 110 max 98 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Nghost: 96 ave 100 max 90 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 941.25 ave 1025 max 839 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 3765 -Ave neighs/atom = 8.96429 -Neighbor list builds = 26 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36255 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 311 0 -3.0279511 0 6.9389112 2.2069729 455.45989 - 320 0 -2.2777436 0 -1.4982915 8.0579872 455.4549 - 330 0 -2.5894029 0 -2.4615958 6.423689 456.60369 - 340 0 -2.721932 0 -2.6874426 5.4815336 460.86823 - 350 0 -2.840306 0 -2.8167483 4.5352584 466.35175 - 360 0 -2.8777332 0 -2.8546042 4.2030136 465.89752 - 370 0 -2.9346094 0 -2.9190825 3.5036472 467.98916 - 380 0 -2.9530714 0 -2.9366932 3.3587171 468.16677 - 390 0 -2.9623386 0 -2.9455153 3.2827574 468.16677 - 400 0 -2.9695202 0 -2.9530478 3.2196447 469.09638 - 410 0 -2.9852569 0 -2.9686584 3.0770278 470.62895 - 420 0 -2.9953623 0 -2.9793025 2.9909952 470.8922 - 430 0 -2.9975757 0 -2.9809236 2.9604675 471.57978 - 436 0 -2.9985868 0 -2.9813144 2.9474782 471.23734 -Loop time of 0.289543 on 4 procs for 125 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - 6.93891120218 -2.98131311316 -2.981314398 - Force two-norm initial, final = 3550.67 6.45366 - Force max component initial, final = 1419.72 1.884 - Final line search alpha, max atom move = 1.2714e-05 2.39531e-05 - Iterations, force evaluations = 125 434 - -Pair time (%) = 0.0238197 (8.22666) -Neigh time (%) = 0.00136173 (0.470303) -Comm time (%) = 0.125435 (43.3219) -Outpt time (%) = 0.0180767 (6.24318) -Other time (%) = 0.120849 (41.738) - -Nlocal: 105 ave 121 max 88 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 95.5 ave 104 max 86 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 966.5 ave 1191 max 735 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3866 -Ave neighs/atom = 9.20476 -Neighbor list builds = 28 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36293 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 436 0 -2.9985868 0 -2.4239206 2.9478011 471.18571 - 440 0 -2.8166144 0 -2.7382486 4.3967122 471.19197 - 450 0 -2.8764026 0 -2.8310192 4.0942123 471.21606 - 460 0 -2.8805925 0 -2.8478712 4.0748546 472.00217 - 470 0 -2.8864852 0 -2.8605778 4.0312192 472.67989 - 480 0 -2.8898248 0 -2.8678631 3.9542855 475.03785 - 490 0 -2.893791 0 -2.8710437 3.8965844 474.2549 - 500 0 -2.8955486 0 -2.8767179 3.803347 477.13514 - 510 0 -2.8970704 0 -2.8807102 3.7328017 478.68259 - 520 0 -2.9005241 0 -2.884383 3.6654603 478.68259 - 530 0 -2.9058489 0 -2.8923006 3.5085931 480.92479 - 540 0 -2.910759 0 -2.8955936 3.3712074 484.42745 - 550 0 -2.9164927 0 -2.9013938 3.3385686 482.53381 - 560 0 -2.9516699 0 -2.9366584 2.9939337 486.68956 - 570 0 -2.9994108 0 -2.9879038 2.5947902 492.89309 - 580 0 -3.0095975 0 -2.9989197 2.5157328 493.76136 - 590 0 -3.0194304 0 -3.0080499 2.3401785 495.56145 - 600 0 -3.0211052 0 -3.0098256 2.3243561 495.56145 - 610 0 -3.0325078 0 -3.0223848 2.1752451 495.48473 - 620 0 -3.035681 0 -3.025198 2.1414912 495.33905 - 630 0 -3.0370734 0 -3.0266573 2.104713 496.55651 - 640 0 -3.0374264 0 -3.0271748 2.1054757 495.93844 - 643 0 -3.0374266 0 -3.027195 2.1055236 495.93844 -Loop time of 0.57116 on 4 procs for 207 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.42392055478 -3.02719421293 -3.02719500834 - Force two-norm initial, final = 509.654 2.21767 - Force max component initial, final = 213.307 0.721585 - Final line search alpha, max atom move = 6.72413e-05 4.85203e-05 - Iterations, force evaluations = 207 910 - -Pair time (%) = 0.0498471 (8.72733) -Neigh time (%) = 0.00203168 (0.355712) -Comm time (%) = 0.254625 (44.5803) -Outpt time (%) = 0.0316057 (5.53359) -Other time (%) = 0.233051 (40.803) - -Nlocal: 105 ave 123 max 88 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 99 ave 107 max 90 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 934.75 ave 1156 max 712 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3739 -Ave neighs/atom = 8.90238 -Neighbor list builds = 42 -Dangerous builds = 0 - -fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 -fix_modify 4 energy yes -minimize 1.0e-6 1.0e-6 1000 1000 -Memory usage per processor = 2.36309 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 643 0 -3.0374266 0 -2.460799 2.1045374 496.17084 - 650 0 -2.9185333 0 -2.8659901 3.1963665 496.16373 - 660 0 -2.9409566 0 -2.9037554 3.0951938 496.34856 - 670 0 -2.941145 0 -2.9159259 3.1327325 496.53636 - 680 0 -2.9427263 0 -2.9183455 3.1295139 496.33168 - 681 0 -2.9427264 0 -2.9183458 3.1295136 496.33168 -Loop time of 0.109531 on 4 procs for 38 steps with 420 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -2.46079895643 -2.9183454976 -2.91834578686 - Force two-norm initial, final = 513.774 9.82806 - Force max component initial, final = 247.058 2.42683 - Final line search alpha, max atom move = 1.25538e-06 3.04659e-06 - Iterations, force evaluations = 38 173 - -Pair time (%) = 0.00946778 (8.64389) -Neigh time (%) = 0.000327587 (0.29908) -Comm time (%) = 0.0487782 (44.5335) -Outpt time (%) = 0.00580919 (5.30367) -Other time (%) = 0.0451487 (41.2199) - -Nlocal: 105 ave 125 max 86 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 98.5 ave 107 max 88 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 966 ave 1210 max 717 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3864 -Ave neighs/atom = 9.2 -Neighbor list builds = 7 -Dangerous builds = 0 diff --git a/examples/meam/log.meam.7Jul09.linux.1 b/examples/meam/log.meam.15Jan10.linux.1 similarity index 83% rename from examples/meam/log.meam.7Jul09.linux.1 rename to examples/meam/log.meam.15Jan10.linux.1 index 3af797a73f..475b1e5092 100644 --- a/examples/meam/log.meam.7Jul09.linux.1 +++ b/examples/meam/log.meam.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Test of MEAM potential for SiC system units metal @@ -24,7 +24,7 @@ timestep 0.001 dump 1 all atom 10 dump.meam run 100 -Memory usage per processor = 4.62954 Mbytes +Memory usage per processor = 4.86135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -636.93784 0 -636.93784 -76401.859 10 1777.5718 -666.27518 0 -637.0945 -150596.32 @@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press 80 2111.2748 -671.75001 0 -637.09124 -100964.78 90 2087.3167 -671.34241 0 -637.07694 -95316.087 100 1990.2171 -669.74712 0 -637.07564 -97755.737 -Loop time of 0.127235 on 1 procs for 100 steps with 128 atoms +Loop time of 0.130343 on 1 procs for 100 steps with 128 atoms -Pair time (%) = 0.12008 (94.3768) -Neigh time (%) = 0.00324059 (2.54693) -Comm time (%) = 0.000875473 (0.688076) -Outpt time (%) = 0.00230289 (1.80995) -Other time (%) = 0.00073576 (0.578269) +Pair time (%) = 0.123379 (94.6574) +Neigh time (%) = 0.0032115 (2.46388) +Comm time (%) = 0.000798941 (0.612952) +Outpt time (%) = 0.00224972 (1.726) +Other time (%) = 0.000703573 (0.539785) Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/meam/log.meam.7Jul09.linux.4 b/examples/meam/log.meam.15Jan10.linux.4 similarity index 83% rename from examples/meam/log.meam.7Jul09.linux.4 rename to examples/meam/log.meam.15Jan10.linux.4 index 3709bf4850..151deb2f03 100644 --- a/examples/meam/log.meam.7Jul09.linux.4 +++ b/examples/meam/log.meam.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Test of MEAM potential for SiC system units metal @@ -24,7 +24,7 @@ timestep 0.001 dump 1 all atom 10 dump.meam run 100 -Memory usage per processor = 4.51984 Mbytes +Memory usage per processor = 4.74952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -636.93784 0 -636.93784 -76401.859 10 1777.5718 -666.27518 0 -637.0945 -150596.32 @@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press 80 2111.2748 -671.75001 0 -637.09124 -100964.78 90 2087.3167 -671.34241 0 -637.07694 -95316.087 100 1990.2171 -669.74712 0 -637.07564 -97755.737 -Loop time of 0.137805 on 4 procs for 100 steps with 128 atoms +Loop time of 0.143039 on 4 procs for 100 steps with 128 atoms -Pair time (%) = 0.0930883 (67.5506) -Neigh time (%) = 0.000941992 (0.683567) -Comm time (%) = 0.0337344 (24.4797) -Outpt time (%) = 0.00876385 (6.35959) -Other time (%) = 0.00127679 (0.926518) +Pair time (%) = 0.099452 (69.528) +Neigh time (%) = 0.000920415 (0.643472) +Comm time (%) = 0.032838 (22.9574) +Outpt time (%) = 0.00846124 (5.91534) +Other time (%) = 0.00136715 (0.955791) Nlocal: 32 ave 35 max 29 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/meam/log.meam.shear.7Jul09.linux.1 b/examples/meam/log.meam.shear.15Jan10.linux.1 similarity index 63% rename from examples/meam/log.meam.shear.7Jul09.linux.1 rename to examples/meam/log.meam.shear.15Jan10.linux.1 index 568798ac43..1acd22a078 100644 --- a/examples/meam/log.meam.shear.7Jul09.linux.1 +++ b/examples/meam/log.meam.shear.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 6.09291 Mbytes +Memory usage per processor = 6.3218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346 50 300 -8149.7654 0 -8096.1353 10637.302 19676.681 75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029 100 300 -8173.6884 0 -8120.0584 5954.839 19878.848 -Loop time of 2.46315 on 1 procs for 100 steps with 1912 atoms +Loop time of 2.52194 on 1 procs for 100 steps with 1912 atoms -Pair time (%) = 2.42913 (98.6188) -Neigh time (%) = 0.0219939 (0.892917) -Comm time (%) = 0.00260162 (0.105622) -Outpt time (%) = 0.00023222 (0.00942776) -Other time (%) = 0.00919366 (0.373248) +Pair time (%) = 2.48756 (98.6368) +Neigh time (%) = 0.0223494 (0.886197) +Comm time (%) = 0.0025394 (0.100692) +Outpt time (%) = 0.000202894 (0.00804517) +Other time (%) = 0.00928807 (0.368291) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -107,7 +107,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 6.34243 Mbytes +Memory usage per processor = 6.57132 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554 100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778 @@ -121,43 +121,43 @@ Step Temp E_pair E_mol TotEng Press Volume 900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103 1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117 1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68 - 1200 309.15672 -8081.8589 0 -8045.0276 10527.674 20988.916 - 1300 304.48415 -8064.5597 0 -8028.2851 10066.833 21118.364 + 1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916 + 1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364 1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714 - 1500 300 -8041.3546 0 -8005.6141 11944.044 21366.268 - 1600 309.6032 -8035.2271 0 -7998.3426 11344.41 21522.036 - 1700 300 -8029.1688 0 -7993.4283 11303.056 21627.406 - 1800 300 -8034.2227 0 -7998.4823 9636.4113 21728.966 - 1900 307.85809 -8037.1065 0 -8000.4299 6167.5234 21849.865 - 2000 307.80945 -8029.9525 0 -7993.2817 3167.2857 22004.862 - 2100 300 -8032.7568 0 -7997.0163 1297.8408 22098.991 - 2200 300 -8042.2274 0 -8006.4869 1686.5561 22223.554 - 2300 309.41797 -8041.3421 0 -8004.4797 3429.6069 22335.905 - 2400 300 -8035.9622 0 -8000.2218 5397.5468 22461.689 - 2500 300 -8037.3252 0 -8001.5848 7036.8769 22589.915 - 2600 299.69899 -8035.7903 0 -8000.0857 9345.3265 22710.815 - 2700 300 -8037.7061 0 -8001.9657 8732.1782 22834.156 - 2800 300 -8039.9073 0 -8004.1669 8048.8501 22956.277 - 2900 300 -8039.6401 0 -8003.8996 7057.3819 23069.849 - 3000 300 -8038.195 0 -8002.4546 3400.007 23199.297 -Loop time of 77.7739 on 1 procs for 3000 steps with 1912 atoms + 1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268 + 1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036 + 1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406 + 1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966 + 1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865 + 2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863 + 2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991 + 2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554 + 2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79 + 2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237 + 2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694 + 2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036 + 2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493 + 2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277 + 2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397 + 3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739 +Loop time of 79.181 on 1 procs for 3000 steps with 1912 atoms -Pair time (%) = 76.3842 (98.2131) -Neigh time (%) = 0.941925 (1.21111) -Comm time (%) = 0.0802224 (0.103148) -Outpt time (%) = 0.0902367 (0.116024) -Other time (%) = 0.277363 (0.356627) +Pair time (%) = 77.7697 (98.2176) +Neigh time (%) = 0.960732 (1.21334) +Comm time (%) = 0.0813735 (0.102769) +Outpt time (%) = 0.0907004 (0.114548) +Other time (%) = 0.278505 (0.351732) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1657 ave 1657 max 1657 min +Nghost: 1658 ave 1658 max 1658 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23426 ave 23426 max 23426 min +Neighs: 23414 ave 23414 max 23414 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 46852 ave 46852 max 46852 min +FullNghs: 46828 ave 46828 max 46828 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 46852 -Ave neighs/atom = 24.5042 -Neighbor list builds = 221 +Total # of neighbors = 46828 +Ave neighs/atom = 24.4916 +Neighbor list builds = 225 Dangerous builds = 0 diff --git a/examples/meam/log.meam.shear.7Jul09.linux.4 b/examples/meam/log.meam.shear.15Jan10.linux.4 similarity index 66% rename from examples/meam/log.meam.shear.7Jul09.linux.4 rename to examples/meam/log.meam.shear.15Jan10.linux.4 index e3933d7f09..743d52a3fc 100644 --- a/examples/meam/log.meam.shear.7Jul09.linux.4 +++ b/examples/meam/log.meam.shear.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 5.32801 Mbytes +Memory usage per processor = 5.55689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346 50 300 -8152.0635 0 -8098.4335 10060.658 19678.279 75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8 100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128 -Loop time of 0.745548 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.742456 on 4 procs for 100 steps with 1912 atoms -Pair time (%) = 0.695754 (93.3211) -Neigh time (%) = 0.00569916 (0.764425) -Comm time (%) = 0.0341871 (4.5855) -Outpt time (%) = 0.00122154 (0.163844) -Other time (%) = 0.00868666 (1.16514) +Pair time (%) = 0.694711 (93.5693) +Neigh time (%) = 0.00550801 (0.741862) +Comm time (%) = 0.0325479 (4.38381) +Outpt time (%) = 0.00115395 (0.155423) +Other time (%) = 0.00853556 (1.14964) Nlocal: 478 ave 486 max 469 min Histogram: 1 0 1 0 0 0 0 0 1 1 @@ -107,7 +107,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 5.38726 Mbytes +Memory usage per processor = 5.61614 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244 100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951 @@ -124,40 +124,40 @@ Step Temp E_pair E_mol TotEng Press Volume 1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907 1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912 1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599 - 1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383 - 1600 300 -8032.3339 0 -7996.5935 13558.655 21487.167 - 1700 300 -8021.6093 0 -7985.8689 13720.955 21608.067 - 1800 300 -8013.5338 0 -7977.7933 10671.999 21727.745 - 1900 300 -8014.5802 0 -7978.8398 6968.6003 21849.865 - 2000 300 -8026.6569 0 -7990.9165 3269.3318 21974.428 - 2100 300 -8033.1 0 -7997.3596 1537.5367 22102.655 - 2200 307.34939 -8028.6438 0 -7992.0278 3817.2972 22222.333 - 2300 300 -8027.8628 0 -7992.1223 3499.1613 22348.117 - 2400 300 -8035.3356 0 -7999.5951 2942.2954 22465.353 - 2500 303.62876 -8038.272 0 -8002.0993 1597.5261 22581.367 - 2600 300 -8036.5107 0 -8000.7702 2079.386 22714.478 - 2700 303.53313 -8037.4306 0 -8001.2693 1401.19 22832.935 - 2800 300 -8036.0227 0 -8000.2823 686.67133 22953.834 - 2900 300 -8033.2512 0 -7997.5108 76.040969 23067.406 - 3000 300 -8032.7731 0 -7997.0327 -170.54788 23202.96 -Loop time of 23.6418 on 4 procs for 3000 steps with 1912 atoms + 1500 300 -8039.6298 0 -8003.8893 12498.159 21361.383 + 1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167 + 1700 300 -8021.6093 0 -7985.8689 13720.959 21608.067 + 1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745 + 1900 300 -8014.5801 0 -7978.8397 6968.6165 21849.865 + 2000 300 -8026.6564 0 -7990.916 3269.5142 21974.428 + 2100 300 -8033.104 0 -7997.3635 1537.6968 22102.655 + 2200 306.76458 -8028.5483 0 -7992.002 3816.212 22221.112 + 2300 300 -8028.9662 0 -7993.2258 3429.3646 22348.117 + 2400 300 -8035.5372 0 -7999.7968 2897.9007 22464.131 + 2500 300 -8039.4612 0 -8003.7208 1164.0875 22581.367 + 2600 303.83211 -8036.4648 0 -8000.2678 2956.6036 22710.815 + 2700 300 -8037.9929 0 -8002.2524 3272.0339 22824.387 + 2800 308.111 -8042.3302 0 -8005.6235 1981.3196 22951.392 + 2900 300 -8039.5639 0 -8003.8235 2710.0878 23079.619 + 3000 300 -8038.5652 0 -8002.8248 1297.2939 23190.748 +Loop time of 23.6114 on 4 procs for 3000 steps with 1912 atoms -Pair time (%) = 21.9127 (92.6862) -Neigh time (%) = 0.243126 (1.02837) -Comm time (%) = 1.11243 (4.70534) -Outpt time (%) = 0.118819 (0.50258) -Other time (%) = 0.254729 (1.07745) +Pair time (%) = 21.9171 (92.8241) +Neigh time (%) = 0.243594 (1.03168) +Comm time (%) = 1.08764 (4.60641) +Outpt time (%) = 0.118178 (0.500513) +Other time (%) = 0.244932 (1.03734) -Nlocal: 478 ave 516 max 442 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 787.25 ave 825 max 752 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 5769.5 ave 6126 max 5446 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 11539 ave 12266 max 10876 min -Histogram: 1 0 0 1 0 1 0 0 0 1 +Nlocal: 478 ave 510 max 445 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 786 ave 821 max 750 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 5752.25 ave 6082 max 5380 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +FullNghs: 11504.5 ave 12167 max 10785 min +Histogram: 1 0 0 1 0 0 1 0 0 1 -Total # of neighbors = 46156 -Ave neighs/atom = 24.1402 -Neighbor list builds = 222 +Total # of neighbors = 46018 +Ave neighs/atom = 24.068 +Neighbor list builds = 224 Dangerous builds = 0 diff --git a/examples/melt/log.melt.7Jul09.linux.1 b/examples/melt/log.melt.15Jan10.linux.1 similarity index 83% rename from examples/melt/log.melt.7Jul09.linux.1 rename to examples/melt/log.melt.15Jan10.linux.1 index a209f17813..e9a4c9cf4c 100644 --- a/examples/melt/log.melt.7Jul09.linux.1 +++ b/examples/melt/log.melt.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d Lennard-Jones melt units lj @@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 -Loop time of 1.26535 on 1 procs for 250 steps with 4000 atoms +Loop time of 1.26401 on 1 procs for 250 steps with 4000 atoms -Pair time (%) = 1.06667 (84.2988) -Neigh time (%) = 0.115899 (9.15944) -Comm time (%) = 0.0208733 (1.64961) -Outpt time (%) = 0.030946 (2.44566) -Other time (%) = 0.030956 (2.44645) +Pair time (%) = 1.06693 (84.4081) +Neigh time (%) = 0.114096 (9.02652) +Comm time (%) = 0.0208271 (1.6477) +Outpt time (%) = 0.031076 (2.45853) +Other time (%) = 0.0310836 (2.45913) Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/melt/log.melt.7Jul09.linux.4 b/examples/melt/log.melt.15Jan10.linux.4 similarity index 83% rename from examples/melt/log.melt.7Jul09.linux.4 rename to examples/melt/log.melt.15Jan10.linux.4 index 653916d9dd..ab17528e45 100644 --- a/examples/melt/log.melt.7Jul09.linux.4 +++ b/examples/melt/log.melt.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d Lennard-Jones melt units lj @@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 -Loop time of 0.513801 on 4 procs for 250 steps with 4000 atoms +Loop time of 0.502199 on 4 procs for 250 steps with 4000 atoms -Pair time (%) = 0.274517 (53.4287) -Neigh time (%) = 0.0297618 (5.79247) -Comm time (%) = 0.161471 (31.4267) -Outpt time (%) = 0.0367872 (7.15982) -Other time (%) = 0.011264 (2.19229) +Pair time (%) = 0.274778 (54.715) +Neigh time (%) = 0.0297986 (5.93363) +Comm time (%) = 0.149698 (29.8085) +Outpt time (%) = 0.0367647 (7.32074) +Other time (%) = 0.0111596 (2.22215) Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 diff --git a/examples/micelle/log.micelle.15Jan10.linux.1 b/examples/micelle/log.micelle.15Jan10.linux.1 new file mode 100644 index 0000000000..3692d10c18 --- /dev/null +++ b/examples/micelle/log.micelle.15Jan10.linux.1 @@ -0,0 +1,200 @@ +LAMMPS (15 Jan 2010) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 1 by 1 by 1 processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 1.0 20.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 1.84502 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.301682 on 1 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.204479 (67.7796) +Bond time (%) = 0.0209711 (6.95138) +Neigh time (%) = 0.0269845 (8.94467) +Comm time (%) = 0.00632119 (2.09532) +Outpt time (%) = 0.000524998 (0.174024) +Other time (%) = 0.0424013 (14.055) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 195 ave 195 max 195 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3136 ave 3136 max 3136 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 +dump 1 all atom 500 dump.micelle + +reset_timestep 0 +run 60000 +Memory usage per processor = 1.8908 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727758 0.058613797 -1.464537 1.998053 + 2000 0.45803814 -1.9984977 0.062694933 -1.4781463 1.7315129 + 3000 0.46624713 -2.0185799 0.069836038 -1.4828853 1.5020593 + 4000 0.45012972 -2.006168 0.064393153 -1.4920202 1.4767926 + 5000 0.46196365 -2.0567172 0.066699906 -1.5284386 1.1268339 + 6000 0.45 -2.0591814 0.062020961 -1.5475355 1.0797679 + 7000 0.44362593 -2.0466179 0.058896178 -1.5444655 1.0728681 + 8000 0.45065313 -2.0609481 0.068418658 -1.5422519 1.0835299 + 9000 0.44155242 -2.0776834 0.055785846 -1.5807131 0.82286177 + 10000 0.44762153 -2.0483119 0.057340365 -1.543723 1.2259524 + 11000 0.45322883 -2.0585108 0.065200832 -1.5404588 1.0938845 + 12000 0.45282693 -2.0742526 0.053484344 -1.5683186 1.0548825 + 13000 0.44811417 -2.0722698 0.061190636 -1.5633384 0.86371623 + 14000 0.45267357 -2.0659936 0.054940783 -1.5587565 0.92761407 + 15000 0.44896831 -2.0752058 0.059925668 -1.566686 0.94061924 + 16000 0.45953334 -2.0931087 0.058009555 -1.5759487 0.84625127 + 17000 0.44995662 -2.0847462 0.050452102 -1.5847124 0.96100631 + 18000 0.45739331 -2.101492 0.06036243 -1.5841175 0.69446456 + 19000 0.44887595 -2.0943034 0.066050122 -1.5797514 0.75540833 + 20000 0.45905462 -2.1023075 0.060058982 -1.5835764 0.75179519 + 21000 0.46883786 -2.1182355 0.062900721 -1.5868877 0.77282793 + 22000 0.4560559 -2.1015963 0.063495616 -1.5824248 0.86600172 + 23000 0.45640268 -2.1075867 0.064542155 -1.5870222 0.73370907 + 24000 0.45 -2.1065318 0.049397443 -1.6075094 0.84626517 + 25000 0.45 -2.0857194 0.055972902 -1.5801215 0.93969443 + 26000 0.44850413 -2.0773257 0.058902506 -1.5702928 0.98237908 + 27000 0.46856927 -2.0973064 0.058368017 -1.5707596 0.85603299 + 28000 0.44525522 -2.0968671 0.063283899 -1.5886991 0.7993404 + 29000 0.45638316 -2.1092907 0.055771964 -1.5975159 0.57433646 + 30000 0.45 -2.1235249 0.060998134 -1.6129018 0.75530142 + 31000 0.46829655 -2.1047672 0.067281586 -1.5695794 0.54296769 + 32000 0.46343623 -2.0914714 0.062905716 -1.5655156 0.90434487 + 33000 0.45209082 -2.1114574 0.06074019 -1.5990031 0.75569413 + 34000 0.44996293 -2.1118757 0.065954435 -1.5963333 0.73750696 + 35000 0.44309965 -2.1030148 0.06003928 -1.6002451 0.81811923 + 36000 0.45 -2.1091671 0.059662597 -1.5998795 0.63079886 + 37000 0.45460619 -2.1127346 0.058860162 -1.5996471 0.61640207 + 38000 0.44152056 -2.1004059 0.054819676 -1.6044336 0.71518794 + 39000 0.45874705 -2.1229209 0.055625181 -1.608931 0.60949264 + 40000 0.43394783 -2.11415 0.053648543 -1.6269152 0.69860391 + 41000 0.44970943 -2.1066333 0.061024027 -1.5962746 0.83017551 + 42000 0.46023311 -2.1192165 0.062194296 -1.5971727 0.66110499 + 43000 0.45591723 -2.1017126 0.070550662 -1.5756246 0.68135287 + 44000 0.46283434 -2.1110389 0.053327083 -1.5952632 0.66357549 + 45000 0.45401 -2.1238788 0.060309349 -1.6099378 0.65151518 + 46000 0.4593864 -2.1394955 0.057830134 -1.6226618 0.49100335 + 47000 0.4405031 -2.1131773 0.057441828 -1.6155995 0.72333309 + 48000 0.4637942 -2.1409378 0.052092816 -1.6254373 0.57523954 + 49000 0.444648 -2.126653 0.060018479 -1.622357 0.57452183 + 50000 0.44334394 -2.1215725 0.067031875 -1.6115662 0.64718163 + 51000 0.46162112 -2.1231201 0.059062389 -1.6028213 0.63468203 + 52000 0.46243269 -2.1180374 0.05093419 -1.6050559 0.53088432 + 53000 0.45832084 -2.1313675 0.062742095 -1.6106865 0.45553423 + 54000 0.44433553 -2.1085275 0.061507184 -1.6030551 0.71517075 + 55000 0.4611309 -2.1363822 0.066904532 -1.608731 0.58943441 + 56000 0.44489324 -2.107822 0.066801718 -1.5964978 0.74796139 + 57000 0.43768433 -2.094493 0.060052937 -1.5971205 0.82357715 + 58000 0.44696352 -2.1157103 0.063405864 -1.6057134 0.70684157 + 59000 0.4409891 -2.1078956 0.056474079 -1.6107999 0.65763039 + 60000 0.46187249 -2.1310384 0.065640472 -1.6039103 0.57096922 +Loop time of 24.5402 on 1 procs for 60000 steps with 1200 atoms + +Pair time (%) = 17.1359 (69.8278) +Bond time (%) = 1.2103 (4.9319) +Neigh time (%) = 2.89374 (11.7918) +Comm time (%) = 0.508157 (2.07071) +Outpt time (%) = 0.220169 (0.897176) +Other time (%) = 2.57195 (10.4806) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 399 ave 399 max 399 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9697 ave 9697 max 9697 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9697 +Ave neighs/atom = 8.08083 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4900 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.15Jan10.linux.4 b/examples/micelle/log.micelle.15Jan10.linux.4 new file mode 100644 index 0000000000..64d610564c --- /dev/null +++ b/examples/micelle/log.micelle.15Jan10.linux.4 @@ -0,0 +1,200 @@ +LAMMPS (15 Jan 2010) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 2 by 2 by 1 processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 1.0 20.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 2.07665 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.422103 on 4 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.0598437 (14.1775) +Bond time (%) = 0.00605959 (1.43557) +Neigh time (%) = 0.00810111 (1.91922) +Comm time (%) = 0.28385 (67.2466) +Outpt time (%) = 0.00778741 (1.84491) +Other time (%) = 0.0564613 (13.3762) + +Nlocal: 300 ave 305 max 292 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 100.25 ave 108 max 93 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 784 ave 815 max 739 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 +dump 1 all atom 500 dump.micelle + +reset_timestep 0 +run 60000 +Memory usage per processor = 2.08829 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727849 0.058617203 -1.4645427 1.9980634 + 2000 0.45093719 -1.9962717 0.070386693 -1.4753236 1.6436638 + 3000 0.4544215 -2.0069479 0.068657003 -1.4842481 1.6503927 + 4000 0.44839737 -2.022972 0.06540733 -1.509541 1.3968322 + 5000 0.45 -2.0414494 0.057500939 -1.5343235 1.2450015 + 6000 0.4450037 -2.04625 0.060424514 -1.5411927 1.2332931 + 7000 0.46319922 -2.0596024 0.067478412 -1.5293108 1.0966108 + 8000 0.46881065 -2.0690103 0.056442214 -1.5441482 1.0674192 + 9000 0.45087174 -2.072932 0.062598562 -1.5598374 0.916121 + 10000 0.44047322 -2.0576255 0.063673004 -1.5538464 1.0432241 + 11000 0.44087647 -2.0589169 0.063799628 -1.5546082 0.95458227 + 12000 0.45573807 -2.0772484 0.059431371 -1.5624587 1.0381494 + 13000 0.45554512 -2.0890971 0.059624217 -1.5743074 0.94315809 + 14000 0.4389917 -2.0610431 0.058012292 -1.5644049 1.1845359 + 15000 0.46478659 -2.0897916 0.067915538 -1.5574768 0.83933971 + 16000 0.45679014 -2.090737 0.057052383 -1.5772751 0.80457837 + 17000 0.44920964 -2.082698 0.057377248 -1.5764854 0.92039045 + 18000 0.43767188 -2.0706894 0.072376797 -1.5610054 0.97848576 + 19000 0.44380988 -2.1058364 0.068462255 -1.5939341 0.78177431 + 20000 0.45653962 -2.0780705 0.062895536 -1.5590158 0.95158 + 21000 0.43932491 -2.0985718 0.060373029 -1.5992399 0.82464508 + 22000 0.44728457 -2.1107209 0.063621905 -1.6001871 0.8886952 + 23000 0.44706492 -2.0964631 0.05857864 -1.5911921 0.78137541 + 24000 0.45984191 -2.110263 0.054489723 -1.5963146 0.78852864 + 25000 0.45252667 -2.0956571 0.056000245 -1.5875073 0.84453758 + 26000 0.45803409 -2.1065466 0.050790105 -1.5981041 0.81049387 + 27000 0.44003487 -2.0883517 0.067910937 -1.5807726 1.0927234 + 28000 0.44584549 -2.1058951 0.056979643 -1.6034415 0.78768163 + 29000 0.45795828 -2.1072366 0.061978441 -1.5876815 0.79292991 + 30000 0.45840605 -2.1082952 0.059381222 -1.5908899 0.79296775 + 31000 0.44428325 -2.1056246 0.057458256 -1.6042533 0.80608751 + 32000 0.44400772 -2.0902087 0.055402393 -1.5911686 0.87080162 + 33000 0.45278092 -2.0995542 0.05809088 -1.5890597 0.80731429 + 34000 0.45327326 -2.1074312 0.062896029 -1.5916396 0.760965 + 35000 0.45251215 -2.0970109 0.06161947 -1.5832564 0.79294745 + 36000 0.45153246 -2.1051572 0.051680924 -1.6023201 0.75156398 + 37000 0.44533939 -2.1132587 0.052110178 -1.6161803 0.72064244 + 38000 0.43603492 -2.1014378 0.059021544 -1.6067447 0.82338068 + 39000 0.45305143 -2.1206743 0.062277405 -1.605723 0.59873829 + 40000 0.45621 -2.1368527 0.05977505 -1.6212478 0.58399364 + 41000 0.45504283 -2.1087845 0.056355252 -1.5977657 0.72638783 + 42000 0.45954415 -2.1123362 0.061093331 -1.5920817 0.7278692 + 43000 0.44488321 -2.1045287 0.062791722 -1.5972245 0.80239905 + 44000 0.45308438 -2.1075497 0.068332741 -1.5865101 0.75145967 + 45000 0.46009725 -2.1260005 0.070770984 -1.5955156 0.5359197 + 46000 0.44247342 -2.1056949 0.063778231 -1.599812 0.91686532 + 47000 0.46014658 -2.1130249 0.063842838 -1.589419 0.77300466 + 48000 0.43065047 -2.1020287 0.056682583 -1.6150546 0.91245098 + 49000 0.44149526 -2.110763 0.057680783 -1.6119549 0.66881354 + 50000 0.44543439 -2.106605 0.053489379 -1.6080524 0.77190332 + 51000 0.45 -2.107168 0.068200411 -1.5893426 0.75668676 + 52000 0.45866692 -2.1107565 0.065964347 -1.5865074 0.67864114 + 53000 0.44511806 -2.1056953 0.050439912 -1.6105082 0.82398579 + 54000 0.46789903 -2.1274239 0.051727898 -1.6081869 0.58742027 + 55000 0.45337499 -2.088621 0.059143611 -1.5764802 0.75384459 + 56000 0.45 -2.1067229 0.054812602 -1.6022853 0.73490649 + 57000 0.45354226 -2.1130707 0.055884338 -1.6040221 0.63994344 + 58000 0.46204122 -2.1122608 0.056022338 -1.5945823 0.82940264 + 59000 0.46735154 -2.1066865 0.055854119 -1.5838703 0.78068137 + 60000 0.43565459 -2.1185953 0.05996701 -1.6233367 0.7448742 +Loop time of 28.0199 on 4 procs for 60000 steps with 1200 atoms + +Pair time (%) = 4.99807 (17.8376) +Bond time (%) = 0.346922 (1.23813) +Neigh time (%) = 0.823902 (2.94042) +Comm time (%) = 17.9394 (64.024) +Outpt time (%) = 0.266054 (0.949519) +Other time (%) = 3.6455 (13.0104) + +Nlocal: 300 ave 308 max 293 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 217.5 ave 224 max 204 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 2417.5 ave 2480 max 2333 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 9670 +Ave neighs/atom = 8.05833 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4886 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.7Jul09.linux.1 b/examples/micelle/log.micelle.7Jul09.linux.1 deleted file mode 100644 index a2ff750aff..0000000000 --- a/examples/micelle/log.micelle.7Jul09.linux.1 +++ /dev/null @@ -1,200 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - 1 = max bonds/atom - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 1 by 1 by 1 processor grid - 1200 atoms - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 1.0 20.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all enforce2d - -thermo 50 -run 1000 -Memory usage per processor = 1.84502 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.297276 on 1 procs for 1000 steps with 1200 atoms - -Pair time (%) = 0.201298 (67.7143) -Bond time (%) = 0.0200503 (6.74467) -Neigh time (%) = 0.0270455 (9.09777) -Comm time (%) = 0.00604391 (2.0331) -Outpt time (%) = 0.000415564 (0.13979) -Other time (%) = 0.0424223 (14.2703) - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 195 ave 195 max 195 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3136 ave 3136 max 3136 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 -dump 1 all atom 500 dump.micelle - -reset_timestep 0 -run 60000 -Memory usage per processor = 1.8908 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727615 0.058604601 -1.4645319 1.9982028 - 2000 0.43716482 -1.9789902 0.064175291 -1.4780144 1.8178005 - 3000 0.4652974 -2.0238585 0.067406181 -1.4915426 1.5369016 - 4000 0.4450276 -2.0120252 0.05904261 -1.5083259 1.4795779 - 5000 0.44249516 -2.0326528 0.06825332 -1.5222731 1.3463285 - 6000 0.44359067 -2.0236106 0.05661929 -1.5237703 1.2336671 - 7000 0.44829871 -2.053872 0.064049461 -1.5418974 1.2077943 - 8000 0.43835338 -2.0295717 0.063594195 -1.5279894 1.2702884 - 9000 0.46137509 -2.0331381 0.057420617 -1.5147269 1.293388 - 10000 0.45864575 -2.0647458 0.061160344 -1.5453219 1.091648 - 11000 0.43028298 -2.0528287 0.065356685 -1.5575476 1.0832846 - 12000 0.43770429 -2.0600447 0.06341501 -1.5592902 1.0777045 - 13000 0.46155652 -2.0506356 0.056176366 -1.5332873 1.2535564 - 14000 0.45157492 -2.0609489 0.061187063 -1.5485632 1.0797813 - 15000 0.46860396 -2.0810829 0.05900275 -1.5538667 1.0154193 - 16000 0.44657573 -2.0585991 0.064727245 -1.5476683 0.98186948 - 17000 0.43577692 -2.085853 0.064116312 -1.5863229 1.1138878 - 18000 0.45579186 -2.0928391 0.052663191 -1.5847639 0.77972989 - 19000 0.4638413 -2.1035558 0.05809772 -1.5820034 0.86184682 - 20000 0.44419341 -2.0904971 0.062276482 -1.5843973 0.71988805 - 21000 0.45600607 -2.097995 0.059849246 -1.5825197 0.78614854 - 22000 0.45943121 -2.1073469 0.061572162 -1.5867264 0.9111383 - 23000 0.45 -2.1088733 0.057406786 -1.6018415 0.68127639 - 24000 0.45200935 -2.0902016 0.065206229 -1.5733627 0.99578038 - 25000 0.45559026 -2.1000506 0.057458439 -1.5873816 0.76154574 - 26000 0.46839853 -2.1048288 0.056806361 -1.5800142 0.72250339 - 27000 0.45 -2.1126221 0.053370375 -1.6096267 0.78695915 - 28000 0.43926352 -2.0999927 0.060587004 -1.6005082 0.90396399 - 29000 0.44741081 -2.1167559 0.062267017 -1.6074509 0.72496134 - 30000 0.46565548 -2.1194308 0.057631518 -1.5965319 0.73222696 - 31000 0.46058458 -2.1102085 0.059770604 -1.5902371 0.79790524 - 32000 0.45349363 -2.1192242 0.064718489 -1.60139 0.68868895 - 33000 0.43945922 -2.1211684 0.056117328 -1.6259581 0.6127229 - 34000 0.45789468 -2.111049 0.054210912 -1.599325 0.66682436 - 35000 0.455467 -2.1261824 0.06685345 -1.6042415 0.54820231 - 36000 0.46511205 -2.1208942 0.058276998 -1.5978928 0.59296374 - 37000 0.44640964 -2.1143213 0.057944638 -1.610339 0.77242592 - 38000 0.44596116 -2.0946988 0.062196767 -1.5869125 0.85606153 - 39000 0.45745534 -2.1044294 0.054075498 -1.5932798 0.7490514 - 40000 0.46774599 -2.1141735 0.055820661 -1.5909966 0.68263873 - 41000 0.45209942 -2.1154203 0.069314198 -1.5943835 0.6331387 - 42000 0.44276955 -2.115384 0.063045461 -1.6099379 0.65679589 - 43000 0.44312295 -2.1028092 0.051688553 -1.608367 0.64527919 - 44000 0.44136077 -2.1121431 0.06255545 -1.6085947 0.64301583 - 45000 0.45549493 -2.1256992 0.054358465 -1.6162254 0.65053568 - 46000 0.44968532 -2.1025103 0.064024111 -1.5891756 0.69878466 - 47000 0.45751017 -2.1003604 0.054572612 -1.5886589 0.73343046 - 48000 0.46590931 -2.1166285 0.052436194 -1.5986713 0.73090893 - 49000 0.45210574 -2.1253492 0.058665633 -1.6149546 0.54736011 - 50000 0.43629064 -2.1279448 0.069771465 -1.6222463 0.54429106 - 51000 0.46639828 -2.1138965 0.061298663 -1.5865882 0.64577651 - 52000 0.43831593 -2.1123621 0.057043795 -1.6173676 0.74662964 - 53000 0.43501137 -2.1127324 0.075592639 -1.6024909 0.80359868 - 54000 0.45696335 -2.1226029 0.062928151 -1.6030923 0.64671682 - 55000 0.43593702 -2.127708 0.064441586 -1.6276927 0.62960269 - 56000 0.44913808 -2.1093471 0.055492835 -1.6050905 0.85024228 - 57000 0.44265459 -2.103588 0.054688319 -1.606614 0.71936833 - 58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833 - 59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773 - 60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735 -Loop time of 25.3105 on 1 procs for 60000 steps with 1200 atoms - -Pair time (%) = 17.6685 (69.8071) -Bond time (%) = 1.20922 (4.77754) -Neigh time (%) = 3.06453 (12.1077) -Comm time (%) = 0.563715 (2.2272) -Outpt time (%) = 0.221933 (0.876844) -Other time (%) = 2.58258 (10.2036) - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 425 ave 425 max 425 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9874 ave 9874 max 9874 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9874 -Ave neighs/atom = 8.22833 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4884 -Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.7Jul09.linux.4 b/examples/micelle/log.micelle.7Jul09.linux.4 deleted file mode 100644 index b32f58d89c..0000000000 --- a/examples/micelle/log.micelle.7Jul09.linux.4 +++ /dev/null @@ -1,200 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - 1 = max bonds/atom - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 2 by 2 by 1 processor grid - 1200 atoms - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 1.0 20.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all enforce2d - -thermo 50 -run 1000 -Memory usage per processor = 2.07665 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.466612 on 4 procs for 1000 steps with 1200 atoms - -Pair time (%) = 0.0573775 (12.2966) -Bond time (%) = 0.00575542 (1.23345) -Neigh time (%) = 0.00773978 (1.65872) -Comm time (%) = 0.324558 (69.5563) -Outpt time (%) = 0.00922787 (1.97763) -Other time (%) = 0.0619534 (13.2773) - -Nlocal: 300 ave 305 max 292 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 100.25 ave 108 max 93 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 784 ave 815 max 739 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 -dump 1 all atom 500 dump.micelle - -reset_timestep 0 -run 60000 -Memory usage per processor = 2.08829 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727838 0.058618121 -1.4645407 1.9980741 - 2000 0.45 -2.0008971 0.06046133 -1.4908107 1.7505633 - 3000 0.46857989 -2.0062096 0.062600297 -1.4754199 1.4580464 - 4000 0.46655193 -2.0452235 0.063633136 -1.5154273 1.2266944 - 5000 0.44844443 -2.0305619 0.061707001 -1.5207842 1.2735298 - 6000 0.45 -2.0580878 0.062213978 -1.5462488 1.0224016 - 7000 0.4476022 -2.0378426 0.054638368 -1.535975 1.1284476 - 8000 0.4468407 -2.0267685 0.06891916 -1.511381 1.3309425 - 9000 0.45741983 -2.0597667 0.060064672 -1.5426633 1.0676372 - 10000 0.45865753 -2.0646248 0.063101783 -1.5432477 1.0898972 - 11000 0.4544539 -2.0523068 0.052930956 -1.5453006 1.0855721 - 12000 0.4495638 -2.0587133 0.058599459 -1.5509247 1.0857171 - 13000 0.46433272 -2.090385 0.059665091 -1.5667742 0.97090005 - 14000 0.44532862 -2.0655988 0.059393868 -1.5612474 1.1164806 - 15000 0.45523926 -2.0718246 0.056724666 -1.56024 1.0877035 - 16000 0.46244762 -2.0767037 0.064385121 -1.5502564 0.98812624 - 17000 0.46314908 -2.0857805 0.067070535 -1.5559468 0.94844275 - 18000 0.45 -2.1004858 0.062440373 -1.5884204 0.7444894 - 19000 0.45461444 -2.0745504 0.065328927 -1.5549859 0.9810655 - 20000 0.43132218 -2.0810153 0.063878005 -1.5861745 1.0115249 - 21000 0.45278155 -2.0976147 0.061040123 -1.5841704 0.87450921 - 22000 0.4413178 -2.0849706 0.05514809 -1.5888725 0.86794005 - 23000 0.4514062 -2.0698222 0.061531604 -1.5572605 1.0659691 - 24000 0.44685643 -2.0970941 0.057566091 -1.593044 0.88412737 - 25000 0.45304563 -2.1059193 0.067469611 -1.5857816 0.75590379 - 26000 0.43665864 -2.0781503 0.060302863 -1.5815527 1.0518426 - 27000 0.439842 -2.0820662 0.055355535 -1.5872352 1.02679 - 28000 0.45421836 -2.0958012 0.068552595 -1.5734087 0.93876409 - 29000 0.46710017 -2.0981517 0.054218079 -1.5772227 0.89764204 - 30000 0.43140661 -2.0930753 0.05639766 -1.6056305 0.75868765 - 31000 0.46278553 -2.1008921 0.05712374 -1.5813685 0.82007867 - 32000 0.46400002 -2.1263545 0.063574225 -1.599167 0.67935923 - 33000 0.43939072 -2.0940879 0.061376643 -1.5936867 0.78873715 - 34000 0.45175636 -2.1132311 0.062639359 -1.5992119 0.71670369 - 35000 0.44545357 -2.113453 0.065502953 -1.6028677 0.77337903 - 36000 0.43878041 -2.1101296 0.067575973 -1.6041389 0.5702654 - 37000 0.45726864 -2.0963464 0.063544674 -1.5759142 0.77408424 - 38000 0.46058278 -2.0960925 0.060468593 -1.5754249 0.91253803 - 39000 0.43612306 -2.088217 0.061585534 -1.5908718 0.80977481 - 40000 0.45643431 -2.1078785 0.061223384 -1.5906012 0.90050763 - 41000 0.45499013 -2.097803 0.060801097 -1.5823909 0.7724239 - 42000 0.44008414 -2.1073806 0.059385138 -1.6082781 0.76677042 - 43000 0.46520882 -2.1288778 0.053657089 -1.6103996 0.57206053 - 44000 0.44575963 -2.0863972 0.055762678 -1.5852464 0.92852911 - 45000 0.44272361 -2.1039527 0.05307631 -1.6085217 0.76464969 - 46000 0.44274241 -2.100733 0.065427251 -1.5929323 0.74550533 - 47000 0.44675956 -2.1111981 0.06130925 -1.6035016 0.72023447 - 48000 0.46850415 -2.1097324 0.052877281 -1.5887414 0.5836148 - 49000 0.46175146 -2.1056078 0.052122205 -1.5921189 0.73350989 - 50000 0.46143089 -2.0950096 0.05966393 -1.5742993 0.79335455 - 51000 0.44992091 -2.1092625 0.055443473 -1.604273 0.71374923 - 52000 0.44053251 -2.0903005 0.054677072 -1.595458 0.7414373 - 53000 0.44967972 -2.1071504 0.057337448 -1.6005079 0.63579953 - 54000 0.45717923 -2.1109235 0.055545674 -1.5985796 0.60432994 - 55000 0.4672155 -2.1209866 0.051378124 -1.6027823 0.70136422 - 56000 0.44691536 -2.1207875 0.058716627 -1.615528 0.72583043 - 57000 0.44378225 -2.1063669 0.056356727 -1.6065978 0.61593243 - 58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516 - 59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174 - 60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566 -Loop time of 28.7051 on 4 procs for 60000 steps with 1200 atoms - -Pair time (%) = 5.05108 (17.5965) -Bond time (%) = 0.344917 (1.20159) -Neigh time (%) = 0.827161 (2.88159) -Comm time (%) = 18.4397 (64.2386) -Outpt time (%) = 0.268331 (0.934785) -Other time (%) = 3.77385 (13.147) - -Nlocal: 300 ave 304 max 288 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 207.5 ave 213 max 199 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Neighs: 2404.5 ave 2529 max 2304 min -Histogram: 1 0 0 1 1 0 0 0 0 1 - -Total # of neighbors = 9618 -Ave neighs/atom = 8.015 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4886 -Dangerous builds = 0 diff --git a/examples/min/log.min.15Jan10.linux.1 b/examples/min/log.min.15Jan10.linux.1 new file mode 100644 index 0000000000..c4412d3814 --- /dev/null +++ b/examples/min/log.min.15Jan10.linux.1 @@ -0,0 +1,111 @@ +LAMMPS (15 Jan 2010) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 1.70423 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935263 0 2.5301106 15.833296 + 600 3.3888915 -0.85213741 0 2.532518 15.162759 + 700 3.2123662 -0.67642106 0 2.5319297 16.310578 + 800 3.3016847 -0.76574936 0 2.5318082 15.639067 + 900 3.463125 -0.92707601 0 2.5317201 14.770608 + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 +Loop time of 0.349325 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.233208 (66.7597) +Neigh time (%) = 0.0645969 (18.4919) +Comm time (%) = 0.0083034 (2.37699) +Outpt time (%) = 0.0124071 (3.55173) +Other time (%) = 0.0308094 (8.8197) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 316 ave 316 max 316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7747 ave 7747 max 7747 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 25 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.39088 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 + 1050 3.3134849 -2.808351 0 0.50099208 1.7334413 + 1100 3.3134849 -2.8586611 0 0.45068195 1.6058414 + 1150 3.3134849 -2.8712625 0 0.43808058 1.6049732 + 1200 3.3134849 -2.8785429 0 0.43080018 1.5883814 + 1250 3.3134849 -2.8832131 0 0.42612994 1.6155122 + 1300 3.3134849 -2.8882533 0 0.42108976 1.6323994 + 1350 3.3134849 -2.8953262 0 0.41401689 1.5991374 + 1365 3.3134849 -2.895477 0 0.41386606 1.5988878 +Loop time of 0.546619 on 1 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.778347402608 -2.89547454669 -2.89547702741 + Force two-norm initial, final = 1921.37 0.684479 + Force max component initial, final = 298.456 0.229696 + Final line search alpha, max atom move = 0.00501944 0.00115295 + Iterations, force evaluations = 365 1305 + +Pair time (%) = 0.453398 (82.9458) +Neigh time (%) = 0.0260046 (4.75734) +Comm time (%) = 0.00704527 (1.28888) +Outpt time (%) = 0.0170665 (3.12219) +Other time (%) = 0.0431051 (7.88577) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 319 ave 319 max 319 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7040 ave 7040 max 7040 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7040 +Ave neighs/atom = 8.8 +Neighbor list builds = 83 +Dangerous builds = 0 diff --git a/examples/min/log.min.15Jan10.linux.4 b/examples/min/log.min.15Jan10.linux.4 new file mode 100644 index 0000000000..41cb4e345c --- /dev/null +++ b/examples/min/log.min.15Jan10.linux.4 @@ -0,0 +1,111 @@ +LAMMPS (15 Jan 2010) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 1.67966 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935264 0 2.5301106 15.833296 + 600 3.3888915 -0.85213742 0 2.532518 15.162759 + 700 3.2123632 -0.67641807 0 2.5319297 16.310592 + 800 3.3016497 -0.76571656 0 2.531806 15.639198 + 900 3.4621454 -0.9260857 0 2.531732 14.772965 + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 +Loop time of 0.59776 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0661242 (11.062) +Neigh time (%) = 0.0187531 (3.13723) +Comm time (%) = 0.398394 (66.6477) +Outpt time (%) = 0.0209535 (3.50533) +Other time (%) = 0.0935358 (15.6477) + +Nlocal: 200 ave 202 max 198 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 170.25 ave 176 max 167 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 1936.75 ave 1963 max 1896 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 25 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.36658 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 + 1050 3.2803075 -2.8198371 0 0.45636995 1.6553949 + 1100 3.2803075 -2.8554989 0 0.42070813 1.6571551 + 1150 3.2803075 -2.8646695 0 0.41153758 1.7045388 + 1200 3.2803075 -2.8688213 0 0.40738582 1.6922085 + 1250 3.2803075 -2.8764988 0 0.39970826 1.6948532 + 1300 3.2803075 -2.8776606 0 0.39854651 1.6821387 + 1350 3.2803075 -2.8789379 0 0.39726915 1.6715024 + 1365 3.2803075 -2.879076 0 0.3971311 1.66923 +Loop time of 1.00655 on 4 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.744659361981 -2.87907436106 -2.8790759758 + Force two-norm initial, final = 2006.88 0.477401 + Force max component initial, final = 395.193 0.0879763 + Final line search alpha, max atom move = 0.00334856 0.000294593 + Iterations, force evaluations = 365 1437 + +Pair time (%) = 0.141449 (14.0529) +Neigh time (%) = 0.00708711 (0.704098) +Comm time (%) = 0.485519 (48.2359) +Outpt time (%) = 0.022885 (2.2736) +Other time (%) = 0.349611 (34.7336) + +Nlocal: 200 ave 204 max 194 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 171.75 ave 173 max 170 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 1762.75 ave 1797 max 1711 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 7051 +Ave neighs/atom = 8.81375 +Neighbor list builds = 78 +Dangerous builds = 0 diff --git a/examples/min/log.min.7Jul09.linux.1 b/examples/min/log.min.7Jul09.linux.1 deleted file mode 100644 index 40990ab932..0000000000 --- a/examples/min/log.min.7Jul09.linux.1 +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d Lennard-Jones melt and subsequent energy minimization - -units lj -dimension 2 -atom_style atomic - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box block 0 20 0 20 -0.1 0.1 -create_box 1 box -Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 800 atoms -mass 1 1.0 - -velocity all create 5.0 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 -pair_modify shift yes - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -fix 2 all enforce2d - -dump 1 all atom 100 dump.min - -thermo 100 - -run 1000 -Memory usage per processor = 1.70423 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.461717 0 2.532033 5.0190509 - 100 3.2788864 -0.74311698 0 2.5316708 15.912832 - 200 3.3041082 -0.77000277 0 2.5299752 15.602653 - 300 3.3840228 -0.84859211 0 2.5312006 15.188203 - 400 3.3916063 -0.85694601 0 2.5304208 15.383853 - 500 3.3136052 -0.77935263 0 2.5301106 15.833296 - 600 3.3888915 -0.85213741 0 2.532518 15.162759 - 700 3.2123658 -0.67642058 0 2.5319297 16.31058 - 800 3.3016845 -0.76574803 0 2.5318094 15.639063 - 900 3.4631643 -0.92710879 0 2.5317266 14.770503 - 1000 3.3142629 -0.77918518 0 2.5309349 15.655215 -Loop time of 0.347681 on 1 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.231485 (66.5796) -Neigh time (%) = 0.0640256 (18.4151) -Comm time (%) = 0.00844383 (2.42862) -Outpt time (%) = 0.0124822 (3.59012) -Other time (%) = 0.0312445 (8.98655) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 316 ave 316 max 316 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7741 ave 7741 max 7741 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7741 -Ave neighs/atom = 9.67625 -Neighbor list builds = 203 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 25 -thermo 50 -minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 2.39088 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.3142629 -0.77918518 0 2.5309349 15.655215 - 1050 3.3142629 -2.8174407 0 0.49267933 1.6822296 - 1100 3.3142629 -2.861848 0 0.44827203 1.6310185 - 1150 3.3142629 -2.8703989 0 0.4397212 1.6365187 - 1200 3.3142629 -2.8767671 0 0.433353 1.5906071 - 1250 3.3142629 -2.8943976 0 0.41572246 1.5744935 - 1300 3.3142629 -2.9007186 0 0.40940147 1.6309092 - 1311 3.3142629 -2.9007796 0 0.40934051 1.632784 -Loop time of 0.452104 on 1 procs for 311 steps with 800 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.779185181879 -2.90077747697 -2.90077956617 - Force two-norm initial, final = 1916.37 0.588145 - Force max component initial, final = 301.855 0.143685 - Final line search alpha, max atom move = 0.00336226 0.000483107 - Iterations, force evaluations = 311 1065 - -Pair time (%) = 0.371798 (82.2373) -Neigh time (%) = 0.0210452 (4.65495) -Comm time (%) = 0.00599194 (1.32534) -Outpt time (%) = 0.0146515 (3.24075) -Other time (%) = 0.0386171 (8.54165) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 321 ave 321 max 321 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7027 ave 7027 max 7027 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7027 -Ave neighs/atom = 8.78375 -Neighbor list builds = 67 -Dangerous builds = 0 diff --git a/examples/min/log.min.7Jul09.linux.4 b/examples/min/log.min.7Jul09.linux.4 deleted file mode 100644 index a8b021522d..0000000000 --- a/examples/min/log.min.7Jul09.linux.4 +++ /dev/null @@ -1,108 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d Lennard-Jones melt and subsequent energy minimization - -units lj -dimension 2 -atom_style atomic - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box block 0 20 0 20 -0.1 0.1 -create_box 1 box -Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 800 atoms -mass 1 1.0 - -velocity all create 5.0 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 -pair_modify shift yes - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -fix 2 all enforce2d - -dump 1 all atom 100 dump.min - -thermo 100 - -run 1000 -Memory usage per processor = 1.67966 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.461717 0 2.532033 5.0190509 - 100 3.2788864 -0.74311698 0 2.5316708 15.912832 - 200 3.3041082 -0.77000277 0 2.5299752 15.602653 - 300 3.3840228 -0.84859211 0 2.5312006 15.188203 - 400 3.3916063 -0.85694601 0 2.5304208 15.383853 - 500 3.3136052 -0.77935264 0 2.5301106 15.833296 - 600 3.3888915 -0.85213742 0 2.532518 15.162759 - 700 3.2123644 -0.67641922 0 2.5319297 16.310586 - 800 3.3016549 -0.7657205 0 2.5318073 15.639175 - 900 3.4620767 -0.92601725 0 2.5317318 14.773629 - 1000 3.287472 -0.75213644 0 2.5312262 15.801806 -Loop time of 0.502709 on 4 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.0661516 (13.159) -Neigh time (%) = 0.0189589 (3.77135) -Comm time (%) = 0.319127 (63.4815) -Outpt time (%) = 0.0204435 (4.06667) -Other time (%) = 0.0780277 (15.5215) - -Nlocal: 200 ave 202 max 198 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 170.5 ave 177 max 167 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Neighs: 1938 ave 1962 max 1890 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 7752 -Ave neighs/atom = 9.69 -Neighbor list builds = 203 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 25 -thermo 50 -minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 2.36658 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.287472 -0.75213644 0 2.5312262 15.801806 - 1050 3.287472 -2.8200167 0 0.46334596 1.6521107 - 1100 3.287472 -2.856397 0 0.42696564 1.6891734 - 1150 3.287472 -2.8707025 0 0.41266012 1.6034818 - 1200 3.287472 -2.8759474 0 0.40741522 1.5849679 - 1231 3.287472 -2.8763757 0 0.40698689 1.5916795 -Loop time of 0.53279 on 4 procs for 231 steps with 800 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -0.752136436206 -2.87637373255 -2.87637573409 - Force two-norm initial, final = 1981.45 0.83223 - Force max component initial, final = 387.785 0.262121 - Final line search alpha, max atom move = 0.00568957 0.00149136 - Iterations, force evaluations = 231 852 - -Pair time (%) = 0.0847954 (15.9154) -Neigh time (%) = 0.0049454 (0.928208) -Comm time (%) = 0.244734 (45.9344) -Outpt time (%) = 0.0135967 (2.55197) -Other time (%) = 0.184719 (34.6701) - -Nlocal: 200 ave 202 max 196 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 169.75 ave 172 max 167 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 1764.75 ave 1816 max 1728 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 7059 -Ave neighs/atom = 8.82375 -Neighbor list builds = 54 -Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.15Jan10.linux.1 b/examples/nemd/log.nemd.15Jan10.linux.1 new file mode 100644 index 0000000000..661f87936c --- /dev/null +++ b/examples/nemd/log.nemd.15Jan10.linux.1 @@ -0,0 +1,109 @@ +LAMMPS (15 Jan 2010) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod 1.0 1.0 1.0 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd id type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 1.79413 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.2012042 0.22081446 0 1.4145111 5.8120719 189.52855 + 2000 1.0767516 0.25949119 0 1.3295131 6.2939834 189.52855 + 3000 1.0882149 0.23942976 0 1.3208433 6.3539899 189.52855 + 4000 1.0569858 0.1912429 0 1.2416226 5.3475152 189.52855 + 5000 0.90570905 0.30854001 0 1.2085884 6.6222959 189.52855 + 6000 0.9560783 0.28933182 0 1.2394346 6.3974686 189.52855 + 7000 0.9242464 0.30430014 0 1.22277 6.3857165 189.52855 + 8000 1.0058944 0.24953307 0 1.2491406 6.2907977 189.52855 + 9000 0.98817178 0.23055883 0 1.2125545 5.6871744 189.52855 + 10000 1.003189 0.20720092 0 1.20412 4.8331985 189.52855 + 11000 0.99607611 0.21487084 0 1.2047215 5.5943291 189.52855 + 12000 0.91299135 0.32690597 0 1.2341911 6.6590202 189.52855 + 13000 1.0146728 0.21791471 0 1.2262458 5.884018 189.52855 + 14000 0.98640744 0.21750997 0 1.1977524 5.1440533 189.52855 + 15000 0.92296791 0.30545848 0 1.2226578 6.4052895 189.52855 + 16000 0.89602594 0.36079164 0 1.2512174 7.2617976 189.52855 + 17000 0.96576955 0.31662232 0 1.2763558 6.9676453 189.52855 + 18000 1.0114547 0.24587872 0 1.2510118 5.6157237 189.52855 + 19000 0.9728287 0.30497742 0 1.2717259 6.1278552 189.52855 + 20000 0.96401301 0.25984019 0 1.2178281 6.2621213 189.52855 + 21000 1.0483248 0.19822091 0 1.2399937 5.5754334 189.52855 + 22000 0.90880098 0.30640691 0 1.2095279 6.6576735 189.52855 + 23000 0.93193147 0.28718965 0 1.2132965 6.8008149 189.52855 + 24000 1.0070405 0.2502125 0 1.250959 5.0578769 189.52855 + 25000 0.96113439 0.33516287 0 1.2902902 6.8932201 189.52855 + 26000 1.0224641 0.32357446 0 1.3396482 7.0686174 189.52855 + 27000 1.0142229 0.29840669 0 1.3062907 7.0706592 189.52855 + 28000 1.0556931 0.2634605 0 1.3125555 6.371212 189.52855 + 29000 1.0663996 0.21341607 0 1.2731507 5.5057383 189.52855 + 30000 1.0427043 0.28073588 0 1.3169232 6.7270988 189.52855 + 31000 1.0933526 0.21881359 0 1.3053328 5.967794 189.52855 + 32000 1.126287 0.28055813 0 1.3998058 6.4809039 189.52855 + 33000 1.1386196 0.25485354 0 1.3863568 5.5313197 189.52855 + 34000 1.0541135 0.25160829 0 1.2991336 6.4758875 189.52855 + 35000 1.0346118 0.20157374 0 1.2297193 5.5242872 189.52855 + 36000 1.0220451 0.26528342 0 1.2809407 5.9534973 189.52855 + 37000 0.94224181 0.27387683 0 1.2102296 5.8226054 189.52855 + 38000 0.88238291 0.30383521 0 1.1807032 6.8181355 189.52855 + 39000 0.86616889 0.27526456 0 1.1360199 5.9525996 189.52855 + 40000 0.92506103 0.21325422 0 1.1325336 5.3828437 189.52855 + 41000 0.89114199 0.29109788 0 1.1766702 5.5498171 189.52855 + 42000 0.96125218 0.21212796 0 1.1673723 6.057222 189.52855 + 43000 0.85046519 0.32977249 0 1.1749223 6.7703961 189.52855 + 44000 0.89991494 0.25875712 0 1.1530476 5.7430412 189.52855 + 45000 0.96574851 0.23915005 0 1.1988626 5.7800368 189.52855 + 46000 0.93946975 0.26210135 0 1.1956994 5.9228334 189.52855 + 47000 0.95006307 0.27529525 0 1.2194204 5.6874777 189.52855 + 48000 0.94760079 0.31286559 0 1.2545439 6.8017985 189.52855 + 49000 1.0201635 0.23370146 0 1.247489 5.7319042 189.52855 + 50000 1.0180144 0.28088095 0 1.2925328 6.8305962 189.52855 +Loop time of 1.79051 on 1 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.323282 (18.0553) +Neigh time (%) = 0.192918 (10.7745) +Comm time (%) = 0.0965576 (5.39274) +Outpt time (%) = 0.142875 (7.97957) +Other time (%) = 1.03488 (57.7979) + +Nlocal: 160 ave 160 max 160 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 67 ave 67 max 67 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 346 ave 346 max 346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 346 +Ave neighs/atom = 2.1625 +Neighbor list builds = 5075 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.15Jan10.linux.4 b/examples/nemd/log.nemd.15Jan10.linux.4 new file mode 100644 index 0000000000..67a02f8f88 --- /dev/null +++ b/examples/nemd/log.nemd.15Jan10.linux.4 @@ -0,0 +1,109 @@ +LAMMPS (15 Jan 2010) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod 1.0 1.0 1.0 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd id type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 1.78793 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855 + 2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855 + 3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855 + 4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855 + 5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855 + 6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855 + 7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855 + 8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855 + 9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855 + 10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855 + 11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855 + 12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855 + 13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855 + 14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855 + 15000 0.92737672 0.33493598 0 1.2565166 6.6062139 189.52855 + 16000 1.0265957 0.30841831 0 1.3285978 6.1821594 189.52855 + 17000 1.0505551 0.29047684 0 1.334466 6.4765709 189.52855 + 18000 1.023749 0.30815214 0 1.3255027 6.4360345 189.52855 + 19000 1.0622229 0.26746679 0 1.3230508 6.8574883 189.52855 + 20000 0.99608874 0.28935768 0 1.2792209 6.4973609 189.52855 + 21000 0.851408 0.40391264 0 1.2499993 7.3912909 189.52855 + 22000 1.0164398 0.24350199 0 1.253589 5.7972579 189.52855 + 23000 0.88174953 0.29295782 0 1.1691964 6.28054 189.52855 + 24000 0.88857525 0.27769473 0 1.1607164 6.4411819 189.52855 + 25000 0.93768809 0.22811728 0 1.1599448 5.3899741 189.52855 + 26000 0.98689182 0.20645177 0 1.1871755 6.304808 189.52855 + 27000 0.98179116 0.2703235 0 1.2459785 6.2078968 189.52855 + 28000 1.0269935 0.29466654 0 1.3152413 6.4206253 189.52855 + 29000 1.0485442 0.25103427 0 1.2930251 6.4645081 189.52855 + 30000 0.94283251 0.3869333 0 1.3238731 7.494888 189.52855 + 31000 0.99405512 0.30858393 0 1.2964262 6.4172739 189.52855 + 32000 0.99236928 0.3424265 0 1.3285935 7.4622891 189.52855 + 33000 1.0723477 0.24935882 0 1.3150043 5.7473008 189.52855 + 34000 1.1142726 0.30080541 0 1.4081138 6.4037583 189.52855 + 35000 1.0377685 0.30305798 0 1.3343404 7.1194281 189.52855 + 36000 0.99340093 0.3114247 0 1.2986169 6.7621457 189.52855 + 37000 1.0623686 0.24362387 0 1.2993526 6.1676877 189.52855 + 38000 1.0727155 0.19556814 0 1.2615792 5.7164801 189.52855 + 39000 0.95660981 0.27991931 0 1.2305503 5.9384139 189.52855 + 40000 1.0611755 0.22745342 0 1.2819966 5.8644405 189.52855 + 41000 0.99798506 0.30565396 0 1.2974016 6.0786752 189.52855 + 42000 1.0261809 0.26455733 0 1.2843246 6.6582389 189.52855 + 43000 0.96690073 0.33481938 0 1.295677 7.2952636 189.52855 + 44000 0.91890823 0.37133726 0 1.2845023 7.2841845 189.52855 + 45000 0.97823835 0.25991358 0 1.2320379 6.9803708 189.52855 + 46000 0.957586 0.30322255 0 1.2548236 6.6780288 189.52855 + 47000 1.0532859 0.25967875 0 1.3063816 6.5790682 189.52855 + 48000 0.98878313 0.32923921 0 1.3118424 7.1378002 189.52855 + 49000 1.0119155 0.31647641 0 1.3220674 6.6329322 189.52855 + 50000 1.0016572 0.28615666 0 1.2815535 6.477088 189.52855 +Loop time of 21.3013 on 4 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.125165 (0.587594) +Neigh time (%) = 0.0708507 (0.332612) +Comm time (%) = 13.716 (64.3903) +Outpt time (%) = 0.371456 (1.74382) +Other time (%) = 7.01785 (32.9457) + +Nlocal: 40 ave 43 max 37 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 36.25 ave 39 max 33 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 86.75 ave 95 max 80 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 347 +Ave neighs/atom = 2.16875 +Neighbor list builds = 5073 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.7Jul09.linux.1 b/examples/nemd/log.nemd.7Jul09.linux.1 deleted file mode 100644 index 9c154c6644..0000000000 --- a/examples/nemd/log.nemd.7Jul09.linux.1 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2d - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod 1.0 1.0 1.0 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd id type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 1.79413 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.431 1.2080502 189.52855 - 1000 1.201216 0.22081306 0 1.4145215 5.812072 189.52855 - 2000 1.1053634 0.34245325 0 1.4409081 7.2538039 189.52855 - 3000 1.0369584 0.33062855 0 1.361106 6.660302 189.52855 - 4000 1.0763793 0.2937252 0 1.3633772 6.8420884 189.52855 - 5000 0.99089378 0.28590111 0 1.2706018 6.429982 189.52855 - 6000 1.0307968 0.23016743 0 1.2545218 5.5964388 189.52855 - 7000 0.88642282 0.28517029 0 1.166053 6.0559882 189.52855 - 8000 0.95680641 0.19899612 0 1.1498225 4.9970284 189.52855 - 9000 0.82948739 0.23322237 0 1.0575255 6.1567415 189.52855 - 10000 0.8669664 0.21075772 0 1.0723056 5.530127 189.52855 - 11000 0.82083041 0.23243452 0 1.0481347 5.755917 189.52855 - 12000 0.87146711 0.19031553 0 1.056336 4.9189315 189.52855 - 13000 0.87563025 0.23281315 0 1.1029707 5.3535722 189.52855 - 14000 0.93356309 0.21105622 0 1.1387845 5.522022 189.52855 - 15000 0.90866689 0.25933437 0 1.1623221 6.0137405 189.52855 - 16000 1.0336736 0.24068668 0 1.2678999 6.0482803 189.52855 - 17000 1.0277848 0.25504818 0 1.2764093 6.2722003 189.52855 - 18000 1.0364869 0.26178553 0 1.2917944 5.7429124 189.52855 - 19000 0.94527034 0.38926601 0 1.3286284 6.5023984 189.52855 - 20000 1.0274028 0.31347493 0 1.3344564 7.0482764 189.52855 - 21000 1.1191047 0.25917341 0 1.3712837 5.6562822 189.52855 - 22000 1.0422655 0.34401979 0 1.3797711 6.3526729 189.52855 - 23000 1.0321083 0.29206781 0 1.3177254 6.2154608 189.52855 - 24000 1.0244771 0.32519735 0 1.3432715 6.6907816 189.52855 - 25000 1.0657586 0.33274044 0 1.3918381 6.8894346 189.52855 - 26000 1.1356479 0.23644778 0 1.3649979 5.4008811 189.52855 - 27000 1.0630847 0.28714545 0 1.3435858 6.648475 189.52855 - 28000 1.0803365 0.27113962 0 1.344724 6.7677826 189.52855 - 29000 1.1410108 0.20529094 0 1.3391704 5.982283 189.52855 - 30000 1.1917679 0.23409944 0 1.4184188 5.6963971 189.52855 - 31000 1.0831878 0.36265238 0 1.4390702 7.2461956 189.52855 - 32000 1.1345617 0.287766 0 1.4152367 6.4520365 189.52855 - 33000 0.99110806 0.36761581 0 1.3525294 7.1366759 189.52855 - 34000 1.078312 0.27340897 0 1.3449816 6.3911521 189.52855 - 35000 0.99660085 0.36948608 0 1.3598582 7.5812397 189.52855 - 36000 1.0144204 0.34392112 0 1.3520014 7.5639539 189.52855 - 37000 0.98694344 0.28582689 0 1.2666019 6.6959949 189.52855 - 38000 1.0024714 0.27282321 0 1.2690291 6.6264321 189.52855 - 39000 0.97207374 0.25235501 0 1.2183533 6.4007459 189.52855 - 40000 0.92812395 0.269067 0 1.1913902 6.3556929 189.52855 - 41000 0.97149408 0.279107 0 1.2445292 6.0646852 189.52855 - 42000 1.0134876 0.25321709 0 1.2603704 5.6813022 189.52855 - 43000 0.92625362 0.25866794 0 1.1791325 5.5152806 189.52855 - 44000 0.97786941 0.20193469 0 1.1736924 5.2346171 189.52855 - 45000 0.92077813 0.20916856 0 1.1241918 5.3582525 189.52855 - 46000 0.98568366 0.21767436 0 1.1971975 5.0698867 189.52855 - 47000 0.98658256 0.24457963 0 1.224996 5.5310436 189.52855 - 48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855 - 49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855 - 50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855 -Loop time of 1.66824 on 1 procs for 50000 steps with 160 atoms - -Pair time (%) = 0.332488 (19.9305) -Neigh time (%) = 0.190315 (11.4081) -Comm time (%) = 0.0995145 (5.96525) -Outpt time (%) = 0.030127 (1.80592) -Other time (%) = 1.01579 (60.8902) - -Nlocal: 160 ave 160 max 160 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 61 ave 61 max 61 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 361 ave 361 max 361 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 361 -Ave neighs/atom = 2.25625 -Neighbor list builds = 5054 -Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.7Jul09.linux.4 b/examples/nemd/log.nemd.7Jul09.linux.4 deleted file mode 100644 index c6a822d384..0000000000 --- a/examples/nemd/log.nemd.7Jul09.linux.4 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2d - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod 1.0 1.0 1.0 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd id type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 1.78793 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.431 1.2080502 189.52855 - 1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855 - 2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855 - 3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855 - 4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855 - 5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855 - 6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855 - 7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855 - 8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855 - 9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855 - 10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855 - 11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855 - 12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855 - 13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855 - 14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855 - 15000 0.92737672 0.33493597 0 1.2565166 6.6062138 189.52855 - 16000 0.95376077 0.33825777 0 1.2860575 7.4237304 189.52855 - 17000 1.1011389 0.22545271 0 1.3197095 5.7483214 189.52855 - 18000 0.99936019 0.34579596 0 1.3389102 6.5986774 189.52855 - 19000 1.0385827 0.34139906 0 1.3734906 7.3725224 189.52855 - 20000 1.0863768 0.25973407 0 1.3393211 5.719117 189.52855 - 21000 1.0292233 0.27151556 0 1.2943062 6.2598972 189.52855 - 22000 0.99429804 0.27141639 0 1.2595001 6.5580982 189.52855 - 23000 0.94958875 0.21465821 0 1.158312 5.8037305 189.52855 - 24000 0.88642624 0.20417299 0 1.0850591 5.4317389 189.52855 - 25000 0.91450961 0.1677748 0 1.0765687 4.817349 189.52855 - 26000 0.91751663 0.21347568 0 1.1252578 5.2020404 189.52855 - 27000 0.92235414 0.2743999 0 1.1909893 5.9318744 189.52855 - 28000 1.0147496 0.21738239 0 1.2257898 5.4243143 189.52855 - 29000 1.0423796 0.2177307 0 1.2535955 5.9015198 189.52855 - 30000 1.0918894 0.27418042 0 1.3592455 6.1376946 189.52855 - 31000 1.0808038 0.34889063 0 1.4229394 6.7579123 189.52855 - 32000 1.0621686 0.3810462 0 1.4365762 7.6754676 189.52855 - 33000 1.2846684 0.24383496 0 1.5204741 6.0921751 189.52855 - 34000 1.1516823 0.36346499 0 1.5079493 7.3192421 189.52855 - 35000 1.1268604 0.35725077 0 1.4770683 7.0260174 189.52855 - 36000 1.1843072 0.23214387 0 1.4090491 5.4136742 189.52855 - 37000 1.0516345 0.32002698 0 1.3650888 6.7995753 189.52855 - 38000 1.0383111 0.25289855 0 1.2847202 6.0240848 189.52855 - 39000 0.98462749 0.28564014 0 1.2641137 6.3777186 189.52855 - 40000 0.87538476 0.36557837 0 1.235492 6.8848323 189.52855 - 41000 0.98587871 0.26116271 0 1.2408797 6.4161684 189.52855 - 42000 0.97791927 0.27694735 0 1.2487546 6.3307714 189.52855 - 43000 0.99292488 0.23856305 0 1.2252821 5.6251966 189.52855 - 44000 0.84382228 0.3336851 0 1.1722335 6.706324 189.52855 - 45000 0.97000203 0.24195557 0 1.2058951 5.9593224 189.52855 - 46000 0.93260381 0.29811871 0 1.2248937 6.2647019 189.52855 - 47000 0.98928475 0.24566783 0 1.2287695 5.6042505 189.52855 - 48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855 - 49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855 - 50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855 -Loop time of 20.5387 on 4 procs for 50000 steps with 160 atoms - -Pair time (%) = 0.128073 (0.623569) -Neigh time (%) = 0.0713443 (0.347365) -Comm time (%) = 13.5524 (65.9848) -Outpt time (%) = 0.0713268 (0.34728) -Other time (%) = 6.71553 (32.697) - -Nlocal: 40 ave 41 max 39 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 38 ave 39 max 36 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 88.25 ave 92 max 84 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 353 -Ave neighs/atom = 2.20625 -Neighbor list builds = 5077 -Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.15Jan10.linux.1 b/examples/obstacle/log.obstacle.15Jan10.linux.1 new file mode 100644 index 0000000000..3b9ae7b6b0 --- /dev/null +++ b/examples/obstacle/log.obstacle.15Jan10.linux.1 @@ -0,0 +1,134 @@ +LAMMPS (15 Jan 2010) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile + +dump 1 all atom 100 dump.obstacle +#dump 1 all custom 100 dump.custom id type x y z vx vy + +run 25000 +Memory usage per processor = 1.70365 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0027471 0 0 0.68849216 0.463265 1142.8674 + 1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08 + 2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377 + 3000 1 -0.46396074 0 0.22264524 1.4481728 1319.6122 + 4000 1 -0.55168245 0 0.13492354 1.4184455 1363.9273 + 5000 1 -0.4779618 0 0.20864418 1.2502404 1406.5295 + 6000 1 -0.47676997 0 0.20983601 1.2766303 1431.8586 + 7000 1 -0.44544558 0 0.2411604 1.1288416 1446.72 + 8000 1 -0.42622152 0 0.26038446 1.1899082 1445.0314 + 9000 1 -0.39979278 0 0.2868132 1.0493833 1445.9286 + 10000 1 -0.39956916 0 0.28703682 0.97028333 1446.191 + 11000 1 -0.40361686 0 0.28298912 1.057903 1449.2472 + 12000 1 -0.37544064 0 0.31116534 1.016674 1447.5937 + 13000 1 -0.36653621 0 0.32006977 1.0630025 1449.401 + 14000 1 -0.40246924 0 0.28413674 0.99129298 1452.1357 + 15000 1 -0.37910159 0 0.30750439 1.0060487 1450.2039 + 16000 1 -0.38445099 0 0.302155 1.0408416 1452.4736 + 17000 1 -0.38494791 0 0.30165807 1.0526188 1457.2931 + 18000 1 -0.41499692 0 0.27160906 1.025714 1457.7231 + 19000 1 -0.38006405 0 0.30654193 1.0261829 1456.6155 + 20000 1 -0.36822545 0 0.31838053 0.99877348 1458.3744 + 21000 1 -0.36767353 0 0.31893245 1.0565706 1459.1233 + 22000 1 -0.38042505 0 0.30618094 0.95242531 1460.1608 + 23000 1 -0.35760367 0 0.32900231 0.96609857 1462.1329 + 24000 1 -0.38579461 0 0.30081137 0.88542206 1456.1573 + 25000 1 -0.37757028 0 0.3090357 1.0053932 1459.734 +Loop time of 3.20272 on 1 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.862554 (26.9319) +Neigh time (%) = 0.191959 (5.99364) +Comm time (%) = 0.0474339 (1.48105) +Outpt time (%) = 0.293291 (9.15756) +Other time (%) = 1.80748 (56.4358) + +Nlocal: 769 ave 769 max 769 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 42 ave 42 max 42 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1622 ave 1622 max 1622 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1622 +Ave neighs/atom = 2.10923 +Neighbor list builds = 1631 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.15Jan10.linux.4 b/examples/obstacle/log.obstacle.15Jan10.linux.4 new file mode 100644 index 0000000000..90e194710d --- /dev/null +++ b/examples/obstacle/log.obstacle.15Jan10.linux.4 @@ -0,0 +1,134 @@ +LAMMPS (15 Jan 2010) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 4 by 1 by 1 processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile + +dump 1 all atom 100 dump.obstacle +#dump 1 all custom 100 dump.custom id type x y z vx vy + +run 25000 +Memory usage per processor = 1.6747 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0004177 0 0 0.68689281 0.46218884 1142.8674 + 1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736 + 2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751 + 3000 1 -0.47091627 0 0.21568971 1.5138977 1319.4646 + 4000 1 -0.53350497 0 0.15310101 1.4944821 1368.5881 + 5000 1 -0.46292485 0 0.22368114 1.2007151 1416.2864 + 6000 1 -0.4840293 0 0.20257668 1.1994107 1436.0523 + 7000 1 -0.45403921 0 0.23256677 1.1708541 1437.7219 + 8000 1 -0.41159332 0 0.27501266 1.1550046 1443.6922 + 9000 1 -0.41547978 0 0.2711262 1.0869774 1444.7435 + 10000 1 -0.38872511 0 0.29788087 1.0859399 1448.9027 + 11000 1 -0.39658436 0 0.29002162 1.0406362 1447.3119 + 12000 1 -0.39586595 0 0.29074003 1.0949165 1449.8724 + 13000 1 -0.39435825 0 0.29224774 1.0817864 1452.2757 + 14000 1 -0.36990161 0 0.31670437 1.1476876 1452.7226 + 15000 1 -0.38474219 0 0.30186379 0.98095711 1451.4975 + 16000 1 -0.41415615 0 0.27244983 0.95880772 1453.0613 + 17000 1 -0.39042525 0 0.29618073 1.1420924 1454.0452 + 18000 1 -0.36705814 0 0.31954784 0.93081775 1467.6296 + 19000 1 -0.37593163 0 0.31067436 0.93215485 1460.1912 + 20000 1 -0.4112996 0 0.27530639 1.0969385 1455.308 + 21000 1 -0.36306488 0 0.3235411 0.98121028 1466.6771 + 22000 1 -0.35841364 0 0.32819234 1.0494923 1460.8771 + 23000 1 -0.37487432 0 0.31173166 1.0663397 1458.2961 + 24000 1 -0.3709832 0 0.31562279 0.98706703 1461.0666 + 25000 1 -0.35861879 0 0.3279872 0.98212968 1456.9008 +Loop time of 7.98535 on 4 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.271931 (3.40537) +Neigh time (%) = 0.0604256 (0.756706) +Comm time (%) = 3.47832 (43.5588) +Outpt time (%) = 0.329306 (4.12387) +Other time (%) = 3.84537 (48.1553) + +Nlocal: 192.25 ave 240 max 160 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 43.75 ave 49 max 35 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 402.25 ave 566 max 284 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 1609 +Ave neighs/atom = 2.09233 +Neighbor list builds = 1629 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.7Jul09.linux.1 b/examples/obstacle/log.obstacle.7Jul09.linux.1 deleted file mode 100644 index d93b8ce3cf..0000000000 --- a/examples/obstacle/log.obstacle.7Jul09.linux.1 +++ /dev/null @@ -1,134 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d LJ obstacle flow - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 40 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 840 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -120 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -120 atoms in group upper -group boundary union lower upper -240 atoms in group boundary -group flow subtract all boundary -600 atoms in group flow - -set group lower type 2 - 120 settings made for type -set group upper type 3 - 120 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Poiselle flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -0.5 0.0 -fix 6 flow addforce 1.0 0.0 0.0 - -# 2 obstacles - -region void1 sphere 10 4 0 3 -delete_atoms region void1 -Deleted 36 atoms, new total = 804 -region void2 sphere 20 7 0 3 -delete_atoms region void2 -Deleted 35 atoms, new total = 769 - -fix 7 flow indent 100 sphere 10 4 0 4 -fix 8 flow indent 100 sphere 20 7 0 4 -fix 9 all enforce2d - -# Run - -timestep 0.003 -thermo 1000 -thermo_modify temp mobile - -dump 1 all atom 100 dump.obstacle -#dump 1 all custom 100 dump.custom id type x y z vx vy - -run 25000 -Memory usage per processor = 1.70365 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.0027471 0 0 0.68849216 0.463265 1142.8674 - 1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08 - 2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377 - 3000 1 -0.46396059 0 0.22264539 1.4481737 1319.6122 - 4000 1 -0.5496054 0 0.13700058 1.4226554 1363.8627 - 5000 1 -0.48050604 0 0.20609995 1.2559184 1407.1184 - 6000 1 -0.48128066 0 0.20532532 1.269977 1433.5837 - 7000 1 -0.40707539 0 0.2795306 1.1836577 1441.9606 - 8000 1 -0.43843955 0 0.24816644 1.1680682 1445.6274 - 9000 1 -0.37805786 0 0.30854812 1.0549192 1453.6089 - 10000 1 -0.40408007 0 0.28252592 1.0810363 1446.2246 - 11000 1 -0.42972416 0 0.25688183 1.1044938 1443.9994 - 12000 1 -0.41545586 0 0.27115012 1.1307776 1447.7388 - 13000 1 -0.36928332 0 0.31732266 0.97287103 1456.3013 - 14000 1 -0.40912145 0 0.27748454 0.95493422 1459.6415 - 15000 1 -0.37477252 0 0.31183347 1.0249663 1468.7959 - 16000 1 -0.38531111 0 0.30129487 1.0220375 1462.2135 - 17000 1 -0.37376992 0 0.31283607 0.97728961 1461.4028 - 18000 1 -0.37434423 0 0.31226175 0.96886643 1463.9162 - 19000 1 -0.36998688 0 0.3166191 0.91573344 1462.3663 - 20000 1 -0.34624142 0 0.34036456 0.9870418 1458.2772 - 21000 1 -0.39671499 0 0.28989099 1.0313285 1453.5442 - 22000 1 -0.35842296 0 0.32818302 0.98937969 1454.5928 - 23000 1 -0.36252176 0 0.32408422 0.98605146 1457.477 - 24000 1 -0.38519815 0 0.30140784 1.0132503 1466.8342 - 25000 1 -0.38889832 0 0.29770766 0.99272161 1462.2441 -Loop time of 3.10203 on 1 procs for 25000 steps with 769 atoms - -Pair time (%) = 0.8701 (28.0494) -Neigh time (%) = 0.199963 (6.44621) -Comm time (%) = 0.0503469 (1.62303) -Outpt time (%) = 0.296119 (9.54599) -Other time (%) = 1.6855 (54.3354) - -Nlocal: 769 ave 769 max 769 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 45 ave 45 max 45 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1615 ave 1615 max 1615 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1615 -Ave neighs/atom = 2.10013 -Neighbor list builds = 1636 -Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.7Jul09.linux.4 b/examples/obstacle/log.obstacle.7Jul09.linux.4 deleted file mode 100644 index 723bec64d7..0000000000 --- a/examples/obstacle/log.obstacle.7Jul09.linux.4 +++ /dev/null @@ -1,134 +0,0 @@ -LAMMPS (7 Jul 2009) -# 2d LJ obstacle flow - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 - -# create geometry - -lattice hex 0.7 -Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 -region box block 0 40 0 10 -0.25 0.25 -create_box 3 box -Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) - 4 by 1 by 1 processor grid -create_atoms 1 box -Created 840 atoms - -mass 1 1.0 -mass 2 1.0 -mass 3 1.0 - -# LJ potentials - -pair_style lj/cut 1.12246 -pair_coeff * * 1.0 1.0 1.12246 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -120 atoms in group lower -region 2 block INF INF 8.75 INF INF INF -group upper region 2 -120 atoms in group upper -group boundary union lower upper -240 atoms in group boundary -group flow subtract all boundary -600 atoms in group flow - -set group lower type 2 - 120 settings made for type -set group upper type 3 - 120 settings made for type - -# initial velocities - -compute mobile flow temp -velocity flow create 1.0 482748 temp mobile -fix 1 all nve -fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 -fix_modify 2 temp mobile - -# Poiselle flow - -velocity boundary set 0.0 0.0 0.0 -fix 3 lower setforce 0.0 0.0 0.0 -fix 4 upper setforce 0.0 NULL 0.0 -fix 5 upper aveforce 0.0 -0.5 0.0 -fix 6 flow addforce 1.0 0.0 0.0 - -# 2 obstacles - -region void1 sphere 10 4 0 3 -delete_atoms region void1 -Deleted 36 atoms, new total = 804 -region void2 sphere 20 7 0 3 -delete_atoms region void2 -Deleted 35 atoms, new total = 769 - -fix 7 flow indent 100 sphere 10 4 0 4 -fix 8 flow indent 100 sphere 20 7 0 4 -fix 9 all enforce2d - -# Run - -timestep 0.003 -thermo 1000 -thermo_modify temp mobile - -dump 1 all atom 100 dump.obstacle -#dump 1 all custom 100 dump.custom id type x y z vx vy - -run 25000 -Memory usage per processor = 1.6747 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.0004177 0 0 0.68689281 0.46218884 1142.8674 - 1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736 - 2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751 - 3000 1 -0.47091634 0 0.21568964 1.5138975 1319.4646 - 4000 1 -0.53218028 0 0.1544257 1.4947487 1368.5894 - 5000 1 -0.46667863 0 0.21992736 1.2479263 1416.3743 - 6000 1 -0.48435058 0 0.20225541 1.1547645 1435.6664 - 7000 1 -0.45166298 0 0.23494301 1.2360154 1436.1059 - 8000 1 -0.42767328 0 0.2589327 1.0669461 1445.2577 - 9000 1 -0.3731244 0 0.31348158 1.0759192 1437.8863 - 10000 1 -0.38390694 0 0.30269904 1.0086513 1433.1836 - 11000 1 -0.38602215 0 0.30058383 0.97948448 1433.262 - 12000 1 -0.39324632 0 0.29335966 1.0627957 1439.8189 - 13000 1 -0.38406328 0 0.3025427 1.0506023 1450.2548 - 14000 1 -0.39923996 0 0.28736602 1.0593743 1453.5768 - 15000 1 -0.39243934 0 0.29416664 1.0295791 1451.2386 - 16000 1 -0.39115558 0 0.2954504 0.99442342 1452.2425 - 17000 1 -0.37672706 0 0.30987892 1.1334027 1446.7615 - 18000 1 -0.39587578 0 0.2907302 1.0416836 1451.6676 - 19000 1 -0.37159192 0 0.31501406 0.97004312 1453.7464 - 20000 1 -0.37573625 0 0.31086973 1.0174394 1456.2812 - 21000 1 -0.37788053 0 0.30872545 0.93039844 1468.4444 - 22000 1 -0.38096917 0 0.30563681 1.0034608 1464.2511 - 23000 1 -0.37098283 0 0.31562315 0.98141206 1460.3666 - 24000 1 -0.37160721 0 0.31499877 0.98831948 1462.133 - 25000 1 -0.39191532 0 0.29469067 1.0326092 1457.8187 -Loop time of 8.08862 on 4 procs for 25000 steps with 769 atoms - -Pair time (%) = 0.273889 (3.3861) -Neigh time (%) = 0.0620313 (0.766896) -Comm time (%) = 3.63789 (44.9754) -Outpt time (%) = 0.321601 (3.97597) -Other time (%) = 3.79321 (46.8957) - -Nlocal: 192.25 ave 235 max 157 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Nghost: 42.25 ave 46 max 38 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 401.25 ave 540 max 283 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 1605 -Ave neighs/atom = 2.08713 -Neighbor list builds = 1636 -Dangerous builds = 0 diff --git a/examples/peptide/log.peptide.15Jan10.linux.1 b/examples/peptide/log.peptide.15Jan10.linux.1 new file mode 100644 index 0000000000..5afbcc9806 --- /dev/null +++ b/examples/peptide/log.peptide.15Jan10.linux.1 @@ -0,0 +1,158 @@ +LAMMPS (15 Jan 2010) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide + +compute bnd all property/local btype batom1 batom2 +dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] + +run 300 +PPPM initialization ... + G vector = 0.268721 + grid = 15 15 15 + stencil order = 5 + RMS precision = 4.86052e-05 + brick FFT buffer size/proc = 10648 3375 5808 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 19.6255 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762 +---------------- Step 50 ----- CPU = 1.7345 (sec) ---------------- +TotEng = -5249.2113 KinEng = 1131.3050 Temp = 281.2023 +PotEng = -6380.5163 E_bond = 12.2067 E_angle = 31.7209 +E_dihed = 18.8100 E_impro = 2.3598 E_vdwl = 658.0491 +E_coul = 26803.5868 E_long = -33907.2495 Press = -1336.8353 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 1.6521e-06 + 6 0.996999 2.31654e-06 + 8 1.08 1.51568e-06 + 10 1.111 1.39174e-06 + 12 1.08 5.85504e-07 + 14 0.959999 0 + 18 0.9572 8.29238e-06 + 31 104.52 0.000702966 +---------------- Step 100 ----- CPU = 3.4747 (sec) ---------------- +TotEng = -5275.3150 KinEng = 1068.4676 Temp = 265.5832 +PotEng = -6343.7827 E_bond = 14.4065 E_angle = 43.2073 +E_dihed = 15.2137 E_impro = 2.2954 E_vdwl = 707.1690 +E_coul = 26780.1086 E_long = -33906.1832 Press = -704.0727 +---------------- Step 150 ----- CPU = 5.2211 (sec) ---------------- +TotEng = -5332.6748 KinEng = 1078.3846 Temp = 268.0482 +PotEng = -6411.0594 E_bond = 17.2300 E_angle = 32.3882 +E_dihed = 15.0210 E_impro = 1.6123 E_vdwl = 736.4936 +E_coul = 26693.5175 E_long = -33907.3219 Press = -461.0897 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 1.19442e-06 + 6 0.997 7.69718e-07 + 8 1.08 3.18383e-07 + 10 1.111 1.47546e-06 + 12 1.08 1.05056e-06 + 14 0.960001 0 + 18 0.957201 4.3433e-06 + 31 104.52 0.000679358 +---------------- Step 200 ----- CPU = 6.9746 (sec) ---------------- +TotEng = -5338.7112 KinEng = 1098.7385 Temp = 273.1074 +PotEng = -6437.4497 E_bond = 18.0357 E_angle = 33.0096 +E_dihed = 16.7143 E_impro = 2.6629 E_vdwl = 691.5096 +E_coul = 26702.8332 E_long = -33902.2150 Press = -1518.9566 +---------------- Step 250 ----- CPU = 8.7706 (sec) ---------------- +TotEng = -5291.1132 KinEng = 1066.9455 Temp = 265.2048 +PotEng = -6358.0587 E_bond = 14.4150 E_angle = 39.3027 +E_dihed = 19.4558 E_impro = 3.0260 E_vdwl = 768.9177 +E_coul = 26703.6582 E_long = -33906.8341 Press = -21.1619 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 6.90984e-07 + 6 0.997 6.61302e-07 + 8 1.08 4.62408e-07 + 10 1.111 1.90648e-06 + 12 1.08 4.71031e-07 + 14 0.96 0 + 18 0.957201 3.69234e-06 + 31 104.52 0.000432059 +---------------- Step 300 ----- CPU = 10.5303 (sec) ---------------- +TotEng = -5255.1924 KinEng = 1134.9270 Temp = 282.1026 +PotEng = -6390.1194 E_bond = 14.5268 E_angle = 38.2726 +E_dihed = 19.1048 E_impro = 2.1050 E_vdwl = 704.1290 +E_coul = 26739.7823 E_long = -33908.0399 Press = -687.6630 +Loop time of 10.5303 on 1 procs for 300 steps with 2004 atoms + +Pair time (%) = 8.07114 (76.6468) +Bond time (%) = 0.0338049 (0.321025) +Kspce time (%) = 1.23794 (11.756) +Neigh time (%) = 0.980866 (9.3147) +Comm time (%) = 0.0597322 (0.567241) +Outpt time (%) = 0.00940299 (0.0892946) +Other time (%) = 0.137415 (1.30495) + +FFT time (% of Kspce) = 0.137229 (11.0852) +FFT Gflps 3d (1d only) = 1.19883 1.84775 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11127 ave 11127 max 11127 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 707971 ave 707971 max 707971 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 707971 +Ave neighs/atom = 353.279 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 25 +Dangerous builds = 0 + diff --git a/examples/peptide/log.peptide.15Jan10.linux.4 b/examples/peptide/log.peptide.15Jan10.linux.4 new file mode 100644 index 0000000000..11a34157c5 --- /dev/null +++ b/examples/peptide/log.peptide.15Jan10.linux.4 @@ -0,0 +1,158 @@ +LAMMPS (15 Jan 2010) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide + +compute bnd all property/local btype batom1 batom2 +dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] + +run 300 +PPPM initialization ... + G vector = 0.268721 + grid = 15 15 15 + stencil order = 5 + RMS precision = 4.86052e-05 + brick FFT buffer size/proc = 4312 960 3696 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 8.90402 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762 +---------------- Step 50 ----- CPU = 0.5773 (sec) ---------------- +TotEng = -5249.2113 KinEng = 1131.3050 Temp = 281.2023 +PotEng = -6380.5163 E_bond = 12.2067 E_angle = 31.7209 +E_dihed = 18.8100 E_impro = 2.3598 E_vdwl = 658.0491 +E_coul = 26803.5868 E_long = -33907.2495 Press = -1336.8353 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 1.6521e-06 + 6 0.996999 2.31654e-06 + 8 1.08 1.51568e-06 + 10 1.111 1.39174e-06 + 12 1.08 5.85504e-07 + 14 0.959999 0 + 18 0.9572 8.29238e-06 + 31 104.52 0.000702966 +---------------- Step 100 ----- CPU = 1.1541 (sec) ---------------- +TotEng = -5275.3150 KinEng = 1068.4676 Temp = 265.5832 +PotEng = -6343.7827 E_bond = 14.4065 E_angle = 43.2073 +E_dihed = 15.2137 E_impro = 2.2954 E_vdwl = 707.1690 +E_coul = 26780.1086 E_long = -33906.1832 Press = -704.0727 +---------------- Step 150 ----- CPU = 1.7320 (sec) ---------------- +TotEng = -5332.6748 KinEng = 1078.3846 Temp = 268.0482 +PotEng = -6411.0594 E_bond = 17.2300 E_angle = 32.3882 +E_dihed = 15.0210 E_impro = 1.6123 E_vdwl = 736.4936 +E_coul = 26693.5174 E_long = -33907.3219 Press = -461.0897 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 1.19442e-06 + 6 0.997 7.69718e-07 + 8 1.08 3.18383e-07 + 10 1.111 1.47546e-06 + 12 1.08 1.05056e-06 + 14 0.960001 0 + 18 0.957201 4.3433e-06 + 31 104.52 0.000679358 +---------------- Step 200 ----- CPU = 2.3199 (sec) ---------------- +TotEng = -5338.7112 KinEng = 1098.7385 Temp = 273.1074 +PotEng = -6437.4497 E_bond = 18.0357 E_angle = 33.0096 +E_dihed = 16.7143 E_impro = 2.6629 E_vdwl = 691.5096 +E_coul = 26702.8332 E_long = -33902.2150 Press = -1518.9567 +---------------- Step 250 ----- CPU = 2.9145 (sec) ---------------- +TotEng = -5291.1131 KinEng = 1066.9455 Temp = 265.2048 +PotEng = -6358.0586 E_bond = 14.4150 E_angle = 39.3027 +E_dihed = 19.4558 E_impro = 3.0260 E_vdwl = 768.9177 +E_coul = 26703.6583 E_long = -33906.8341 Press = -21.1614 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 6.90983e-07 + 6 0.997 6.61301e-07 + 8 1.08 4.62407e-07 + 10 1.111 1.90648e-06 + 12 1.08 4.71031e-07 + 14 0.96 0 + 18 0.957201 3.69234e-06 + 31 104.52 0.000432059 +---------------- Step 300 ----- CPU = 3.5120 (sec) ---------------- +TotEng = -5255.1926 KinEng = 1134.9271 Temp = 282.1026 +PotEng = -6390.1196 E_bond = 14.5268 E_angle = 38.2726 +E_dihed = 19.1048 E_impro = 2.1050 E_vdwl = 704.1289 +E_coul = 26739.7821 E_long = -33908.0399 Press = -687.6640 +Loop time of 3.51268 on 4 procs for 300 steps with 2004 atoms + +Pair time (%) = 1.95668 (55.7032) +Bond time (%) = 0.00983447 (0.27997) +Kspce time (%) = 0.72315 (20.5868) +Neigh time (%) = 0.232158 (6.60912) +Comm time (%) = 0.305034 (8.68378) +Outpt time (%) = 0.0197847 (0.563236) +Other time (%) = 0.266046 (7.57388) + +FFT time (% of Kspce) = 0.192615 (26.6355) +FFT Gflps 3d (1d only) = 0.854109 5.21854 + +Nlocal: 501 ave 514 max 485 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 6561.25 ave 6588 max 6522 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 176993 ave 183217 max 167958 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 707971 +Ave neighs/atom = 353.279 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 25 +Dangerous builds = 0 + diff --git a/examples/peptide/log.peptide.7Jul09.linux.1 b/examples/peptide/log.peptide.7Jul09.linux.1 deleted file mode 100644 index 92958b53b7..0000000000 --- a/examples/peptide/log.peptide.7Jul09.linux.1 +++ /dev/null @@ -1,156 +0,0 @@ -LAMMPS (7 Jul 2009) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt 275.0 275.0 100.0 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide -dump 2 peptide bond 300 dump.bond - -run 300 -PPPM initialization ... - G vector = 0.268721 - grid = 15 15 15 - stencil order = 5 - RMS precision = 4.86052e-05 - brick FFT buffer size/proc = 10648 3375 5808 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 19.2806 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767 ----------------- Step 50 ----- CPU = 1.9084 (sec) ---------------- -TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752 -PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773 -E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80751e-07 - 6 0.997 1.06201e-06 - 8 1.08 6.20437e-07 - 10 1.111 6.23402e-07 - 12 1.08 2.68046e-07 - 14 0.96 0 - 18 0.957201 5.38003e-06 - 31 104.52 0.000502302 ----------------- Step 100 ----- CPU = 3.8132 (sec) ---------------- -TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656 -PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 -E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625 ----------------- Step 150 ----- CPU = 5.7645 (sec) ---------------- -TotEng = -5287.2845 KinEng = 1098.6038 Temp = 273.0740 -PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594 -E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699 -E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18836e-07 - 6 0.997 1.50912e-07 - 8 1.08 6.58565e-08 - 10 1.111 5.56675e-07 - 12 1.08 1.99343e-07 - 14 0.96 0 - 18 0.957201 3.59691e-06 - 31 104.52 0.000388135 ----------------- Step 200 ----- CPU = 7.6254 (sec) ---------------- -TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487 -PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035 -E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197 -E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4759 ----------------- Step 250 ----- CPU = 9.5790 (sec) ---------------- -TotEng = -5294.1810 KinEng = 1071.1657 Temp = 266.2538 -PotEng = -6365.3468 E_bond = 14.2024 E_angle = 39.1969 -E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297 -E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7503 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78101e-06 - 6 0.997001 3.5121e-06 - 8 1.08 2.09172e-06 - 10 1.111 5.64083e-06 - 12 1.08 2.10195e-06 - 14 0.96 0 - 18 0.957202 7.62681e-06 - 31 104.52 0.000805945 ----------------- Step 300 ----- CPU = 11.5293 (sec) ---------------- -TotEng = -5251.4412 KinEng = 1123.4657 Temp = 279.2537 -PotEng = -6374.9069 E_bond = 14.2235 E_angle = 38.4664 -E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5989 -E_coul = 26744.9563 E_long = -33908.6606 Press = -467.2646 -Loop time of 11.5293 on 1 procs for 300 steps with 2004 atoms - -Pair time (%) = 8.87232 (76.9545) -Bond time (%) = 0.0325627 (0.282434) -Kspce time (%) = 1.23912 (10.7476) -Neigh time (%) = 1.18853 (10.3088) -Comm time (%) = 0.0631688 (0.547897) -Outpt time (%) = 0.00623298 (0.054062) -Other time (%) = 0.127376 (1.1048) - -FFT time (% of Kspce) = 0.137515 (11.0978) -FFT Gflps 3d (1d only) = 1.19633 1.84006 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11181 ave 11181 max 11181 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708030 ave 708030 max 708030 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708030 -Ave neighs/atom = 353.308 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/peptide/log.peptide.7Jul09.linux.4 b/examples/peptide/log.peptide.7Jul09.linux.4 deleted file mode 100644 index 6f30782bc8..0000000000 --- a/examples/peptide/log.peptide.7Jul09.linux.4 +++ /dev/null @@ -1,156 +0,0 @@ -LAMMPS (7 Jul 2009) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt 275.0 275.0 100.0 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide -dump 2 peptide bond 300 dump.bond - -run 300 -PPPM initialization ... - G vector = 0.268721 - grid = 15 15 15 - stencil order = 5 - RMS precision = 4.86052e-05 - brick FFT buffer size/proc = 4312 960 3696 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 8.58908 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767 ----------------- Step 50 ----- CPU = 0.6146 (sec) ---------------- -TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752 -PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773 -E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80751e-07 - 6 0.997 1.06201e-06 - 8 1.08 6.20437e-07 - 10 1.111 6.23402e-07 - 12 1.08 2.68046e-07 - 14 0.96 0 - 18 0.957201 5.38003e-06 - 31 104.52 0.000502302 ----------------- Step 100 ----- CPU = 1.2202 (sec) ---------------- -TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656 -PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 -E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625 ----------------- Step 150 ----- CPU = 1.8389 (sec) ---------------- -TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740 -PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594 -E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699 -E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18836e-07 - 6 0.997 1.50913e-07 - 8 1.08 6.58567e-08 - 10 1.111 5.56674e-07 - 12 1.08 1.99344e-07 - 14 0.96 0 - 18 0.957201 3.59691e-06 - 31 104.52 0.000388135 ----------------- Step 200 ----- CPU = 2.4447 (sec) ---------------- -TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487 -PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035 -E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197 -E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761 ----------------- Step 250 ----- CPU = 3.0652 (sec) ---------------- -TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538 -PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969 -E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297 -E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7499 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78101e-06 - 6 0.997001 3.51215e-06 - 8 1.08 2.09172e-06 - 10 1.111 5.64082e-06 - 12 1.08 2.10195e-06 - 14 0.96 0 - 18 0.957202 7.62685e-06 - 31 104.52 0.000805946 ----------------- Step 300 ----- CPU = 3.6872 (sec) ---------------- -TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538 -PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663 -E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987 -E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532 -Loop time of 3.6879 on 4 procs for 300 steps with 2004 atoms - -Pair time (%) = 2.11936 (57.4678) -Bond time (%) = 0.00980383 (0.265838) -Kspce time (%) = 0.720497 (19.5368) -Neigh time (%) = 0.262099 (7.10698) -Comm time (%) = 0.313489 (8.50047) -Outpt time (%) = 0.0164149 (0.445101) -Other time (%) = 0.246242 (6.67702) - -FFT time (% of Kspce) = 0.231267 (32.0983) -FFT Gflps 3d (1d only) = 0.711359 5.61816 - -Nlocal: 501 ave 508 max 490 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 6586.25 ave 6628 max 6548 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 177008 ave 180557 max 170209 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 708030 -Ave neighs/atom = 353.308 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/peri/log.peri.7Jul09.linux.1 b/examples/peri/log.peri.15Jan10.linux.1 similarity index 83% rename from examples/peri/log.peri.7Jul09.linux.1 rename to examples/peri/log.peri.15Jan10.linux.1 index fee8d98965..4d22e49c66 100644 --- a/examples/peri/log.peri.7Jul09.linux.1 +++ b/examples/peri/log.peri.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # small Peridynamic cylinder hit by projectile units si @@ -51,16 +51,16 @@ Step Temp E_pair E_mol TotEng Press Volume 500 4.2580877e+27 20212686 0 3.2762196e+08 -6.1343833e+14 1.3323008e-06 600 5.5126512e+27 30861342 0 4.2884284e+08 8.9342863e+14 1.6138199e-06 700 1.1807414e+28 23119941 0 8.7554687e+08 6.2323168e+14 2.0255833e-06 - 800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692969e+14 2.6348959e-06 - 900 1.2358395e+28 4532520.4 0 8.9673706e+08 3.720887e+13 3.2593627e-06 - 1000 1.2341057e+28 3219932.8 0 8.9417277e+08 1.9021348e+14 3.8882369e-06 -Loop time of 64.4987 on 1 procs for 1000 steps with 3487 atoms + 800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692968e+14 2.6348959e-06 + 900 1.2358395e+28 4532520.7 0 8.9673706e+08 3.7208874e+13 3.2593627e-06 + 1000 1.2341057e+28 3219947.1 0 8.9417281e+08 1.9021413e+14 3.8882369e-06 +Loop time of 64.3734 on 1 procs for 1000 steps with 3487 atoms -Pair time (%) = 63.2714 (98.0971) -Neigh time (%) = 0.869884 (1.34868) -Comm time (%) = 0.00331855 (0.00514514) -Outpt time (%) = 0.107562 (0.166766) -Other time (%) = 0.246574 (0.382292) +Pair time (%) = 63.2012 (98.1791) +Neigh time (%) = 0.820201 (1.27413) +Comm time (%) = 0.00327802 (0.00509219) +Outpt time (%) = 0.104417 (0.162205) +Other time (%) = 0.244302 (0.379507) Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/peri/log.peri.7Jul09.linux.4 b/examples/peri/log.peri.15Jan10.linux.4 similarity index 87% rename from examples/peri/log.peri.7Jul09.linux.4 rename to examples/peri/log.peri.15Jan10.linux.4 index 26c92927e4..80a925b450 100644 --- a/examples/peri/log.peri.7Jul09.linux.4 +++ b/examples/peri/log.peri.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # small Peridynamic cylinder hit by projectile units si @@ -54,13 +54,13 @@ Step Temp E_pair E_mol TotEng Press Volume 800 1.2424839e+28 2407361.5 0 8.994088e+08 1.4692968e+14 2.6348959e-06 900 1.2358395e+28 4532519.9 0 8.9673706e+08 3.7208852e+13 3.2593627e-06 1000 1.2341057e+28 3219971.4 0 8.9417285e+08 1.902153e+14 3.8882369e-06 -Loop time of 18.287 on 4 procs for 1000 steps with 3487 atoms +Loop time of 18.1889 on 4 procs for 1000 steps with 3487 atoms -Pair time (%) = 15.3433 (83.9031) -Neigh time (%) = 0.207341 (1.13382) -Comm time (%) = 2.49586 (13.6483) -Outpt time (%) = 0.108145 (0.591376) -Other time (%) = 0.132301 (0.72347) +Pair time (%) = 15.4008 (84.6712) +Neigh time (%) = 0.203607 (1.1194) +Comm time (%) = 2.35745 (12.9609) +Outpt time (%) = 0.105651 (0.580853) +Other time (%) = 0.121435 (0.667631) Nlocal: 871.75 ave 923 max 823 min Histogram: 1 0 0 1 0 0 1 0 0 1 @@ -68,10 +68,10 @@ Nghost: 1343.25 ave 1392 max 1292 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 141785 ave 171378 max 115621 min Histogram: 1 1 0 0 0 0 0 1 0 1 -FullNghs: 291003 ave 303905 max 260820 min +FullNghs: 291166 ave 304745 max 260820 min Histogram: 1 0 0 0 0 0 0 0 1 2 -Total # of neighbors = 1164011 -Ave neighs/atom = 333.814 +Total # of neighbors = 1164666 +Ave neighs/atom = 334.002 Neighbor list builds = 46 Dangerous builds = 0 diff --git a/examples/pour/log.pour.15Jan10.linux.1 b/examples/pour/log.pour.15Jan10.linux.1 new file mode 100644 index 0000000000..70b3c7bb93 --- /dev/null +++ b/examples/pour/log.pour.15Jan10.linux.1 @@ -0,0 +1,140 @@ +LAMMPS (15 Jan 2010) +# Pour granular particles into chute container, then induce flow + +atom_style granular +boundary p p fm +newton off +communicate single vel yes + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 1 by 1 by 1 processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +dump id all atom 1000 dump.pour +run 25000 +Memory usage per processor = 9.14886 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1425.0863 12.9927 6600 + 4000 804 1724.8532 47.325647 6600 + 5000 804 1598.6681 64.779741 6600 + 6000 804 1364.8231 61.75911 6600 + 7000 1206 1519.7287 69.028648 6600 + 8000 1206 1409.6162 62.604955 6600 + 9000 1206 1243.5289 52.989305 6600 + 10000 1608 1403.0711 56.9465 6600 + 11000 1608 1225.8111 52.938639 6600 + 12000 1608 1180.1935 40.544973 6600 + 13000 2010 1328.8958 49.216222 6600 + 14000 2010 1178.4104 44.431482 6600 + 15000 2010 998.18775 45.388975 6600 + 16000 2412 1050.7228 44.704814 6600 + 17000 2412 1025.5915 40.030825 6600 + 18000 2412 919.51551 36.650545 6600 + 19000 2814 1006.5829 41.592546 6600 + 20000 2814 964.34863 40.248622 6600 + 21000 2814 755.00069 47.423444 6600 + 22000 2814 516.03089 37.374261 6600 + 23000 3000 412.07349 38.529474 6600 + 24000 3000 352.98971 25.413823 6600 + 25000 3000 224.4892 26.293648 6600 +Loop time of 16.4411 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 10.0191 (60.9391) +Neigh time (%) = 1.58554 (9.64374) +Comm time (%) = 0.336891 (2.04908) +Outpt time (%) = 0.072582 (0.441467) +Other time (%) = 4.42704 (26.9266) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 675 ave 675 max 675 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 13593 ave 13593 max 13593 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13593 +Ave neighs/atom = 4.531 +Neighbor list builds = 1154 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 9.91094 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 224.4892 26.293648 6600 + 26000 3000 109.26365 18.701584 6600 + 27000 3000 105.11897 12.063416 6600 + 28000 3000 184.91344 10.98296 6600 + 29000 3000 297.3293 13.247594 6600 + 30000 3000 470.52936 16.158596 6600 + 31000 3000 679.00541 23.059875 6600 + 32000 3000 930.87174 27.785348 6600 + 33000 3000 1335.2762 36.678555 6600 + 34000 3000 1757.0303 41.554334 6600 + 35000 3000 2279.8561 52.203628 6600 + 36000 3000 2916.5804 59.514974 6600 + 37000 3000 3520.1004 65.363759 6600 + 38000 3000 4240.5237 74.969118 6600 + 39000 3000 5064.0821 78.067916 6600 + 40000 3000 5827.5787 100.77169 6600 + 41000 3000 6790.2326 112.89539 6600 + 42000 3000 7867.015 119.80944 6600 + 43000 3000 8898.1328 123.18993 6600 + 44000 3000 9963.0265 140.481 6600 + 45000 3000 11240.984 167.23621 6600 + 46000 3000 12461.112 171.90559 6600 + 47000 3000 13796.683 185.03283 6600 + 48000 3000 15197.085 209.71877 6600 + 49000 3000 16699.196 221.86029 6600 + 50000 3000 18215.728 216.18732 6600 +Loop time of 32.2512 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 21.9871 (68.1745) +Neigh time (%) = 2.34306 (7.26503) +Comm time (%) = 0.715272 (2.21782) +Outpt time (%) = 0.118213 (0.366539) +Other time (%) = 7.08756 (21.9761) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 751 ave 751 max 751 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14038 ave 14038 max 14038 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14038 +Ave neighs/atom = 4.67933 +Neighbor list builds = 802 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.15Jan10.linux.4 b/examples/pour/log.pour.15Jan10.linux.4 new file mode 100644 index 0000000000..70be5c9b5a --- /dev/null +++ b/examples/pour/log.pour.15Jan10.linux.4 @@ -0,0 +1,140 @@ +LAMMPS (15 Jan 2010) +# Pour granular particles into chute container, then induce flow + +atom_style granular +boundary p p fm +newton off +communicate single vel yes + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 2 by 2 by 1 processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +dump id all atom 1000 dump.pour +run 25000 +Memory usage per processor = 9.02398 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1425.0863 12.9927 6600 + 4000 804 1724.8627 47.36161 6600 + 5000 804 1599.9516 63.808734 6600 + 6000 804 1359.1774 63.495338 6600 + 7000 1206 1532.7896 68.602762 6600 + 8000 1206 1403.019 62.696462 6600 + 9000 1206 1246.5766 52.235655 6600 + 10000 1608 1384.2206 51.017669 6600 + 11000 1608 1247.6415 50.760042 6600 + 12000 1608 1195.7464 41.478899 6600 + 13000 2010 1319.9158 53.65564 6600 + 14000 2010 1195.3567 44.039046 6600 + 15000 2010 978.10764 39.976633 6600 + 16000 2412 1050.2028 45.306777 6600 + 17000 2412 1042.2556 39.814723 6600 + 18000 2412 894.58742 40.161025 6600 + 19000 2814 1009.3277 35.382235 6600 + 20000 2814 959.77476 43.212143 6600 + 21000 2814 757.47849 39.534175 6600 + 22000 2814 516.06689 40.398841 6600 + 23000 3000 425.8695 34.108574 6600 + 24000 3000 364.2896 21.08092 6600 + 25000 3000 233.88996 22.425122 6600 +Loop time of 11.8692 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 2.89043 (24.3523) +Neigh time (%) = 0.429167 (3.6158) +Comm time (%) = 4.96078 (41.7952) +Outpt time (%) = 0.0948666 (0.799264) +Other time (%) = 3.494 (29.4374) + +Nlocal: 750 ave 756 max 739 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 393.25 ave 396 max 391 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 3579.5 ave 3599 max 3555 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 14318 +Ave neighs/atom = 4.77267 +Neighbor list builds = 1152 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 9.68015 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 233.88996 22.425122 6600 + 26000 3000 95.798714 17.862426 6600 + 27000 3000 89.20664 12.04109 6600 + 28000 3000 153.95767 10.639392 6600 + 29000 3000 259.61171 11.359565 6600 + 30000 3000 405.29433 16.92367 6600 + 31000 3000 593.74006 20.533913 6600 + 32000 3000 849.78176 26.221939 6600 + 33000 3000 1207.1697 29.651312 6600 + 34000 3000 1640.0393 44.321538 6600 + 35000 3000 2184.3996 50.654217 6600 + 36000 3000 2748.733 57.776259 6600 + 37000 3000 3431.8372 72.462448 6600 + 38000 3000 4208.2247 81.621985 6600 + 39000 3000 5037.035 87.875437 6600 + 40000 3000 5968.7679 102.80889 6600 + 41000 3000 6988.042 127.50415 6600 + 42000 3000 8046.5759 128.6489 6600 + 43000 3000 9218.0921 138.30481 6600 + 44000 3000 10406.603 149.42698 6600 + 45000 3000 11720.813 177.18618 6600 + 46000 3000 13072.246 188.23186 6600 + 47000 3000 14497.861 194.91929 6600 + 48000 3000 16005.838 231.43677 6600 + 49000 3000 17686.896 235.61473 6600 + 50000 3000 19398.978 258.59144 6600 +Loop time of 17.7707 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 6.27581 (35.3155) +Neigh time (%) = 0.622012 (3.50021) +Comm time (%) = 6.27691 (35.3217) +Outpt time (%) = 0.142299 (0.800749) +Other time (%) = 4.45368 (25.0619) + +Nlocal: 750 ave 757 max 743 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 400.5 ave 408 max 393 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 3755 ave 3821 max 3701 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 15020 +Ave neighs/atom = 5.00667 +Neighbor list builds = 811 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.7Jul09.linux.1 b/examples/pour/log.pour.2d.15Jan10.linux.1 similarity index 60% rename from examples/pour/log.pour.2d.7Jul09.linux.1 rename to examples/pour/log.pour.2d.15Jan10.linux.1 index cfa49051a4..6e09d607cb 100644 --- a/examples/pour/log.pour.2d.7Jul09.linux.1 +++ b/examples/pour/log.pour.2d.15Jan10.linux.1 @@ -1,10 +1,11 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Pour 2d granular particles into container dimension 2 atom_style granular boundary f fm p newton off +communicate single vel yes region reg block 0 100 0 50 -0.5 0.5 units box create_box 1 reg @@ -43,7 +44,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 250 dump.pour run 25000 -Memory usage per processor = 3.12551 Mbytes +Memory usage per processor = 9.26717 Mbytes Step Atoms KinEng 1 Volume 0 0 -0 0 5000 1000 224 185.87695 0 5000 @@ -55,38 +56,38 @@ Step Atoms KinEng 1 Volume 7000 672 1846.4596 67.352592 5000 8000 672 1814.3429 92.898167 5000 9000 672 1662.3648 111.88801 5000 - 10000 896 1655.1685 91.582481 5000 - 11000 896 1548.9965 69.469111 5000 - 12000 896 1479.7629 70.572203 5000 - 13000 1000 1465.2011 63.096293 5000 - 14000 1000 1382.7756 55.700126 5000 - 15000 1000 1129.5018 59.325005 5000 - 16000 1000 780.39381 51.722229 5000 - 17000 1000 458.39702 39.102301 5000 - 18000 1000 325.65355 33.121893 5000 - 19000 1000 153.28819 28.503721 5000 - 20000 1000 38.866588 18.969909 5000 - 21000 1000 21.899726 11.381564 5000 - 22000 1000 17.395375 7.9553641 5000 - 23000 1000 14.942624 5.4712014 5000 - 24000 1000 14.298296 3.7004021 5000 - 25000 1000 10.908914 2.5500866 5000 -Loop time of 5.53212 on 1 procs for 25000 steps with 1000 atoms + 10000 896 1655.1664 91.582952 5000 + 11000 896 1550.2423 70.438544 5000 + 12000 896 1488.1978 65.021653 5000 + 13000 1000 1482.2858 69.55715 5000 + 14000 1000 1355.7496 55.162745 5000 + 15000 1000 1137.9735 56.730082 5000 + 16000 1000 778.31206 50.833407 5000 + 17000 1000 460.23433 41.153574 5000 + 18000 1000 332.84841 29.77631 5000 + 19000 1000 145.02651 27.327555 5000 + 20000 1000 41.913445 19.800906 5000 + 21000 1000 20.443051 12.249147 5000 + 22000 1000 15.845191 9.3147926 5000 + 23000 1000 13.747307 6.6221816 5000 + 24000 1000 12.729284 4.9740484 5000 + 25000 1000 9.7364787 3.6669868 5000 +Loop time of 5.29955 on 1 procs for 25000 steps with 1000 atoms -Pair time (%) = 2.54339 (45.975) -Neigh time (%) = 0.470059 (8.49692) -Comm time (%) = 0.019624 (0.354729) -Outpt time (%) = 0.125119 (2.26168) -Other time (%) = 2.37392 (42.9116) +Pair time (%) = 2.42585 (45.7747) +Neigh time (%) = 0.443626 (8.37101) +Comm time (%) = 0.0203276 (0.383571) +Outpt time (%) = 0.124462 (2.34854) +Other time (%) = 2.28528 (43.1222) Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2345 ave 2345 max 2345 min +Neighs: 2371 ave 2371 max 2371 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2345 -Ave neighs/atom = 2.345 -Neighbor list builds = 2003 +Total # of neighbors = 2371 +Ave neighs/atom = 2.371 +Neighbor list builds = 2038 Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.7Jul09.linux.4 b/examples/pour/log.pour.2d.15Jan10.linux.4 similarity index 56% rename from examples/pour/log.pour.2d.7Jul09.linux.4 rename to examples/pour/log.pour.2d.15Jan10.linux.4 index e99a6f15d3..ab16d24a7b 100644 --- a/examples/pour/log.pour.2d.7Jul09.linux.4 +++ b/examples/pour/log.pour.2d.15Jan10.linux.4 @@ -1,10 +1,11 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Pour 2d granular particles into container dimension 2 atom_style granular boundary f fm p newton off +communicate single vel yes region reg block 0 100 0 50 -0.5 0.5 units box create_box 1 reg @@ -43,7 +44,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 250 dump.pour run 25000 -Memory usage per processor = 3.09867 Mbytes +Memory usage per processor = 9.24033 Mbytes Step Atoms KinEng 1 Volume 0 0 -0 0 5000 1000 224 185.87695 0 5000 @@ -54,39 +55,39 @@ Step Atoms KinEng 1 Volume 6000 448 1766.5136 41.192729 5000 7000 672 1846.4596 67.352592 5000 8000 672 1814.3429 92.898167 5000 - 9000 672 1662.3648 111.88799 5000 - 10000 896 1655.125 91.578709 5000 - 11000 896 1546.5099 68.353546 5000 - 12000 896 1488.3206 63.093653 5000 - 13000 1000 1472.7884 63.264895 5000 - 14000 1000 1350.9929 58.866496 5000 - 15000 1000 1126.2091 53.39001 5000 - 16000 1000 775.19591 47.163663 5000 - 17000 1000 462.54742 36.374865 5000 - 18000 1000 322.60937 33.031626 5000 - 19000 1000 160.04046 26.257897 5000 - 20000 1000 40.072577 19.856191 5000 - 21000 1000 22.672764 12.438808 5000 - 22000 1000 19.836445 8.3560791 5000 - 23000 1000 17.306905 5.9793834 5000 - 24000 1000 11.279762 4.4282943 5000 - 25000 1000 7.9522912 3.0106259 5000 -Loop time of 8.44638 on 4 procs for 25000 steps with 1000 atoms + 9000 672 1662.3648 111.88801 5000 + 10000 896 1655.1664 91.582951 5000 + 11000 896 1550.2472 70.43916 5000 + 12000 896 1486.6001 65.153062 5000 + 13000 1000 1476.4232 71.426666 5000 + 14000 1000 1349.7768 53.749226 5000 + 15000 1000 1107.954 60.40274 5000 + 16000 1000 774.48863 54.712077 5000 + 17000 1000 441.06089 41.934396 5000 + 18000 1000 325.90138 28.773792 5000 + 19000 1000 150.83424 30.229981 5000 + 20000 1000 34.992857 16.39147 5000 + 21000 1000 22.700146 10.795777 5000 + 22000 1000 17.092041 8.5901648 5000 + 23000 1000 12.187351 6.5022377 5000 + 24000 1000 9.5515285 4.4264435 5000 + 25000 1000 8.5321058 4.1425938 5000 +Loop time of 8.8686 on 4 procs for 25000 steps with 1000 atoms -Pair time (%) = 0.759726 (8.99469) -Neigh time (%) = 0.143218 (1.69562) -Comm time (%) = 3.36017 (39.7824) -Outpt time (%) = 0.144625 (1.71227) -Other time (%) = 4.03864 (47.815) +Pair time (%) = 0.718676 (8.1036) +Neigh time (%) = 0.13757 (1.55121) +Comm time (%) = 3.86459 (43.5761) +Outpt time (%) = 0.146688 (1.65402) +Other time (%) = 4.00107 (45.115) -Nlocal: 250 ave 506 max 0 min +Nlocal: 250 ave 503 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 6.5 ave 14 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 596.75 ave 1220 max 0 min +Nghost: 5.25 ave 11 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 598.5 ave 1221 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 2387 -Ave neighs/atom = 2.387 -Neighbor list builds = 2012 +Total # of neighbors = 2394 +Ave neighs/atom = 2.394 +Neighbor list builds = 2033 Dangerous builds = 0 diff --git a/examples/pour/log.pour.7Jul09.linux.1 b/examples/pour/log.pour.7Jul09.linux.1 deleted file mode 100644 index ad54632fcf..0000000000 --- a/examples/pour/log.pour.7Jul09.linux.1 +++ /dev/null @@ -1,139 +0,0 @@ -LAMMPS (7 Jul 2009) -# Pour granular particles into chute container, then induce flow - -atom_style granular -boundary p p fm -newton off - -region reg block -10 10 -10 10 -0.5 16 units box -create_box 1 reg -Created orthogonal box = (-10 -10 -0.5) to (10 10 16) - 1 by 1 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. - -pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -timestep 0.001 - -fix 1 all nve/sphere -fix 2 all gravity 1.0 spherical 0.0 -180.0 -fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 - -region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box -fix ins all pour 3000 1 300719 vol 0.13 50 region slab -Particle insertion: 402 every 3162 steps, 3000 by step 22135 - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo 1000 -thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes - -dump id all atom 1000 dump.pour -run 25000 -Memory usage per processor = 3.27422 Mbytes -Step Atoms KinEng 1 Volume - 0 0 -0 0 6600 - 1000 402 779.98578 0 6600 - 2000 402 1424.4252 0 6600 - 3000 402 1425.0863 12.9927 6600 - 4000 804 1724.8532 47.325647 6600 - 5000 804 1598.6681 64.779741 6600 - 6000 804 1364.8231 61.75911 6600 - 7000 1206 1519.7287 69.028648 6600 - 8000 1206 1409.6162 62.604955 6600 - 9000 1206 1243.5289 52.989304 6600 - 10000 1608 1403.0715 56.947496 6600 - 11000 1608 1225.5051 53.148098 6600 - 12000 1608 1177.2277 39.979685 6600 - 13000 2010 1311.8646 51.558467 6600 - 14000 2010 1185.4133 41.378592 6600 - 15000 2010 1011.191 43.692162 6600 - 16000 2412 1032.6584 39.553223 6600 - 17000 2412 1033.4355 38.945322 6600 - 18000 2412 901.12007 39.188057 6600 - 19000 2814 1011.9993 39.947989 6600 - 20000 2814 947.9512 42.721247 6600 - 21000 2814 765.21528 44.2837 6600 - 22000 2814 525.72722 40.447908 6600 - 23000 3000 441.40926 35.36385 6600 - 24000 3000 364.74917 21.143658 6600 - 25000 3000 226.43958 23.004948 6600 -Loop time of 17.1158 on 1 procs for 25000 steps with 3000 atoms - -Pair time (%) = 10.4587 (61.1052) -Neigh time (%) = 1.74633 (10.203) -Comm time (%) = 0.360057 (2.10365) -Outpt time (%) = 0.0723612 (0.422773) -Other time (%) = 4.47842 (26.1654) - -Nlocal: 3000 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 675 ave 675 max 675 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 13621 ave 13621 max 13621 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13621 -Ave neighs/atom = 4.54033 -Neighbor list builds = 1154 -Dangerous builds = 0 - -unfix ins -fix 2 all gravity 1.0 chute 26.0 -run 25000 -Memory usage per processor = 9.91158 Mbytes -Step Atoms KinEng 1 Volume - 25000 3000 226.43958 23.004948 6600 - 26000 3000 103.0702 17.682073 6600 - 27000 3000 95.394405 11.949986 6600 - 28000 3000 172.26025 12.011498 6600 - 29000 3000 297.64398 13.417128 6600 - 30000 3000 457.07299 16.932675 6600 - 31000 3000 664.70728 23.266708 6600 - 32000 3000 948.6645 30.928321 6600 - 33000 3000 1273.5422 34.429485 6600 - 34000 3000 1646.8998 41.345835 6600 - 35000 3000 2104.7359 44.292196 6600 - 36000 3000 2626.0464 54.944189 6600 - 37000 3000 3249.526 69.167279 6600 - 38000 3000 3952.1184 71.112428 6600 - 39000 3000 4701.9123 87.404535 6600 - 40000 3000 5466.3798 94.072063 6600 - 41000 3000 6287.0047 104.38137 6600 - 42000 3000 7265.3533 114.14633 6600 - 43000 3000 8282.7127 127.70737 6600 - 44000 3000 9296.7101 140.77118 6600 - 45000 3000 10314.529 141.66143 6600 - 46000 3000 11565.234 161.47359 6600 - 47000 3000 12741.958 171.18404 6600 - 48000 3000 14065.725 190.17293 6600 - 49000 3000 15484.049 207.26412 6600 - 50000 3000 16936.074 211.47138 6600 -Loop time of 33.3899 on 1 procs for 25000 steps with 3000 atoms - -Pair time (%) = 22.696 (67.9725) -Neigh time (%) = 2.63325 (7.88636) -Comm time (%) = 0.77809 (2.33031) -Outpt time (%) = 0.118134 (0.3538) -Other time (%) = 7.16447 (21.457) - -Nlocal: 3000 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 760 ave 760 max 760 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 13990 ave 13990 max 13990 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13990 -Ave neighs/atom = 4.66333 -Neighbor list builds = 802 -Dangerous builds = 0 diff --git a/examples/pour/log.pour.7Jul09.linux.4 b/examples/pour/log.pour.7Jul09.linux.4 deleted file mode 100644 index f27fded545..0000000000 --- a/examples/pour/log.pour.7Jul09.linux.4 +++ /dev/null @@ -1,139 +0,0 @@ -LAMMPS (7 Jul 2009) -# Pour granular particles into chute container, then induce flow - -atom_style granular -boundary p p fm -newton off - -region reg block -10 10 -10 10 -0.5 16 units box -create_box 1 reg -Created orthogonal box = (-10 -10 -0.5) to (10 10 16) - 2 by 2 by 1 processor grid - -neighbor 0.2 bin -neigh_modify delay 0 - -# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) -# are used in this example file to produce a quick simulation and movie. -# More appropriate values for realistic simulations would be -# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. - -pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 -pair_coeff * * - -timestep 0.001 - -fix 1 all nve/sphere -fix 2 all gravity 1.0 spherical 0.0 -180.0 -fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 - -region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box -fix ins all pour 3000 1 300719 vol 0.13 50 region slab -Particle insertion: 402 every 3162 steps, 3000 by step 22135 - -compute 1 all erotate/sphere -thermo_style custom step atoms ke c_1 vol -thermo 1000 -thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes - -dump id all atom 1000 dump.pour -run 25000 -Memory usage per processor = 3.14935 Mbytes -Step Atoms KinEng 1 Volume - 0 0 -0 0 6600 - 1000 402 779.98578 0 6600 - 2000 402 1424.4252 0 6600 - 3000 402 1425.0863 12.9927 6600 - 4000 804 1724.8627 47.36161 6600 - 5000 804 1599.9516 63.808734 6600 - 6000 804 1359.1774 63.495338 6600 - 7000 1206 1532.7896 68.602762 6600 - 8000 1206 1403.019 62.696462 6600 - 9000 1206 1246.5766 52.235655 6600 - 10000 1608 1384.2625 50.982242 6600 - 11000 1608 1243.1052 51.141884 6600 - 12000 1608 1195.3028 40.935179 6600 - 13000 2010 1328.4985 50.722781 6600 - 14000 2010 1198.4098 45.628483 6600 - 15000 2010 997.57313 41.390864 6600 - 16000 2412 1037.0841 43.223404 6600 - 17000 2412 1018.8984 38.835381 6600 - 18000 2412 930.69902 35.880622 6600 - 19000 2814 1007.138 37.703169 6600 - 20000 2814 967.57176 41.267685 6600 - 21000 2814 772.7741 44.763252 6600 - 22000 2814 525.78939 38.98055 6600 - 23000 3000 429.75161 34.235783 6600 - 24000 3000 364.4473 21.966186 6600 - 25000 3000 218.90078 24.596278 6600 -Loop time of 12.4018 on 4 procs for 25000 steps with 3000 atoms - -Pair time (%) = 2.93148 (23.6375) -Neigh time (%) = 0.440789 (3.55422) -Comm time (%) = 5.24973 (42.3302) -Outpt time (%) = 0.0958874 (0.773171) -Other time (%) = 3.68395 (29.7049) - -Nlocal: 750 ave 757 max 742 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 389.75 ave 396 max 382 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Neighs: 3579 ave 3625 max 3541 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 14316 -Ave neighs/atom = 4.772 -Neighbor list builds = 1152 -Dangerous builds = 0 - -unfix ins -fix 2 all gravity 1.0 chute 26.0 -run 25000 -Memory usage per processor = 9.68014 Mbytes -Step Atoms KinEng 1 Volume - 25000 3000 218.90078 24.596278 6600 - 26000 3000 108.47989 19.098297 6600 - 27000 3000 95.772626 12.451488 6600 - 28000 3000 168.56408 11.2661 6600 - 29000 3000 266.55027 12.736385 6600 - 30000 3000 429.91963 16.099577 6600 - 31000 3000 653.50177 20.833152 6600 - 32000 3000 941.4538 27.486019 6600 - 33000 3000 1287.1593 35.913238 6600 - 34000 3000 1705.1323 44.1634 6600 - 35000 3000 2274.278 50.268183 6600 - 36000 3000 2864.078 55.78932 6600 - 37000 3000 3565.6924 69.196132 6600 - 38000 3000 4360.8456 82.984183 6600 - 39000 3000 5227.4355 101.09226 6600 - 40000 3000 6138.5626 102.21419 6600 - 41000 3000 7143.2929 117.41759 6600 - 42000 3000 8246.8072 123.70515 6600 - 43000 3000 9409.9225 134.14761 6600 - 44000 3000 10593.288 157.7653 6600 - 45000 3000 12018.948 178.91396 6600 - 46000 3000 13410.044 196.8436 6600 - 47000 3000 14750.988 191.71558 6600 - 48000 3000 16088.89 203.0547 6600 - 49000 3000 17512.26 218.17825 6600 - 50000 3000 18836.338 213.33912 6600 -Loop time of 17.9768 on 4 procs for 25000 steps with 3000 atoms - -Pair time (%) = 6.41246 (35.6707) -Neigh time (%) = 0.669206 (3.72261) -Comm time (%) = 6.30764 (35.0876) -Outpt time (%) = 0.143959 (0.800805) -Other time (%) = 4.44356 (24.7183) - -Nlocal: 750 ave 757 max 747 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 408.5 ave 414 max 402 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 3665.75 ave 3717 max 3597 min -Histogram: 1 0 0 0 1 0 0 0 1 1 - -Total # of neighbors = 14663 -Ave neighs/atom = 4.88767 -Neighbor list builds = 821 -Dangerous builds = 0 diff --git a/examples/prd/in.prd b/examples/prd/in.prd index 19e7756357..0e88ad8195 100644 --- a/examples/prd/in.prd +++ b/examples/prd/in.prd @@ -8,6 +8,7 @@ units metal atom_style atomic atom_modify map array boundary p p p +atom_modify sort 0 0.0 # temperature diff --git a/examples/prd/log.prd.0.7Jul09.linux.4 b/examples/prd/log.prd.0.15Jan10.linux.4 similarity index 92% rename from examples/prd/log.prd.0.7Jul09.linux.4 rename to examples/prd/log.prd.0.15Jan10.linux.4 index 336ed2726c..22d8cb2052 100644 --- a/examples/prd/log.prd.0.7Jul09.linux.4 +++ b/examples/prd/log.prd.0.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) Processor partition = 0 # Parallel replica dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site @@ -10,6 +10,7 @@ units metal atom_style atomic atom_modify map array boundary p p p +atom_modify sort 0 0.0 # temperature @@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 -Loop time of 3.65695 on 1 procs for 1000 steps with 511 atoms +Loop time of 3.67204 on 1 procs for 1000 steps with 511 atoms -Pair time (%) = 3.57688 (97.8106) -Neigh time (%) = 0.0335674 (0.917908) -Comm time (%) = 0.0134113 (0.366734) -Outpt time (%) = 0.00141048 (0.03857) -Other time (%) = 0.0316765 (0.866201) +Pair time (%) = 3.59178 (97.8143) +Neigh time (%) = 0.0338798 (0.922641) +Comm time (%) = 0.0136545 (0.37185) +Outpt time (%) = 0.00128222 (0.0349183) +Other time (%) = 0.0314431 (0.856285) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -225,7 +226,7 @@ Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 -Loop time of 0.0639949 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0638092 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 @@ -239,7 +240,7 @@ Step Temp PotEng pe Press press 1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055 1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798 1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127 -Loop time of 0.388854 on 1 procs for 100 steps with 511 atoms +Loop time of 0.390969 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127 @@ -253,13 +254,13 @@ Step Temp PotEng pe Press press 1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071 1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 -Loop time of 0.398152 on 1 procs for 100 steps with 511 atoms +Loop time of 0.400314 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189 1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136 -Loop time of 0.0648141 on 1 procs for 17 steps with 511 atoms +Loop time of 0.064594 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 @@ -273,13 +274,13 @@ Step Temp PotEng pe Press press 1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388 1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 -Loop time of 0.399596 on 1 procs for 100 steps with 511 atoms +Loop time of 0.404826 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694 1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78 -Loop time of 0.065824 on 1 procs for 18 steps with 511 atoms +Loop time of 0.066108 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 @@ -293,13 +294,13 @@ Step Temp PotEng pe Press press 1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768 1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 -Loop time of 0.402412 on 1 procs for 100 steps with 511 atoms +Loop time of 0.403937 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036 1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732 -Loop time of 0.071739 on 1 procs for 16 steps with 511 atoms +Loop time of 0.071394 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 @@ -313,7 +314,7 @@ Step Temp PotEng pe Press press 1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213 1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095 1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298 -Loop time of 0.403412 on 1 procs for 100 steps with 511 atoms +Loop time of 0.404973 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298 @@ -327,13 +328,13 @@ Step Temp PotEng pe Press press 1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854 1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 -Loop time of 0.400573 on 1 procs for 100 steps with 511 atoms +Loop time of 0.402766 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184 1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313 -Loop time of 0.0668271 on 1 procs for 17 steps with 511 atoms +Loop time of 0.06655 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 @@ -347,13 +348,13 @@ Step Temp PotEng pe Press press 1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767 1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659 1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766 -Loop time of 0.403499 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405806 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766 1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836 1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665 -Loop time of 0.0830479 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0827789 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795 @@ -367,13 +368,13 @@ Step Temp PotEng pe Press press 1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174 1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 -Loop time of 0.398524 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40009 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872 1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418 -Loop time of 0.0689089 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0686421 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 @@ -387,7 +388,7 @@ Step Temp PotEng pe Press press 1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898 1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682 1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504 -Loop time of 0.407612 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408814 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504 @@ -401,13 +402,13 @@ Step Temp PotEng pe Press press 1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191 1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 -Loop time of 0.403156 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405423 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453 1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958 -Loop time of 0.082258 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0821271 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 @@ -421,13 +422,13 @@ Step Temp PotEng pe Press press 1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295 1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 -Loop time of 0.405047 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407217 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814 1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386 -Loop time of 0.0791469 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0788598 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 @@ -441,13 +442,13 @@ Step Temp PotEng pe Press press 1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495 1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 -Loop time of 0.40072 on 1 procs for 100 steps with 511 atoms +Loop time of 0.402589 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274 1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862 -Loop time of 0.083997 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0837719 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 @@ -461,13 +462,13 @@ Step Temp PotEng pe Press press 1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302 1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028 2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318 -Loop time of 0.404516 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40616 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318 2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667 2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509 -Loop time of 0.0758059 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0750868 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936 @@ -481,13 +482,13 @@ Step Temp PotEng pe Press press 2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232 2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 -Loop time of 0.40554 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407366 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917 2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343 -Loop time of 0.086385 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0862229 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 @@ -501,7 +502,7 @@ Step Temp PotEng pe Press press 2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811 2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667 2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421 -Loop time of 0.408067 on 1 procs for 100 steps with 511 atoms +Loop time of 0.410694 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421 @@ -515,13 +516,13 @@ Step Temp PotEng pe Press press 2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295 2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 -Loop time of 0.405854 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408501 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047 2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488 -Loop time of 0.0785999 on 1 procs for 17 steps with 511 atoms +Loop time of 0.078505 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 @@ -535,13 +536,13 @@ Step Temp PotEng pe Press press 2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039 2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 -Loop time of 0.406008 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408262 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817 2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731 -Loop time of 0.0787659 on 1 procs for 18 steps with 511 atoms +Loop time of 0.078568 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 @@ -555,13 +556,13 @@ Step Temp PotEng pe Press press 2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386 2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 -Loop time of 0.408975 on 1 procs for 100 steps with 511 atoms +Loop time of 0.410205 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134 2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799 -Loop time of 0.077888 on 1 procs for 17 steps with 511 atoms +Loop time of 0.077698 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 @@ -575,13 +576,13 @@ Step Temp PotEng pe Press press 2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972 2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 -Loop time of 0.408121 on 1 procs for 100 steps with 511 atoms +Loop time of 0.410081 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292 2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882 -Loop time of 0.0833199 on 1 procs for 19 steps with 511 atoms +Loop time of 0.082952 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 @@ -595,13 +596,13 @@ Step Temp PotEng pe Press press 2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806 2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 -Loop time of 0.404043 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405997 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482 2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218 -Loop time of 0.0958359 on 1 procs for 20 steps with 511 atoms +Loop time of 0.095551 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 @@ -615,13 +616,13 @@ Step Temp PotEng pe Press press 2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618 2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 -Loop time of 0.4042 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40597 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642 2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366 -Loop time of 0.0714111 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0711331 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 @@ -635,13 +636,13 @@ Step Temp PotEng pe Press press 2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812 2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 -Loop time of 0.406331 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408066 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408 2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513 -Loop time of 0.074816 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0746069 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 @@ -655,14 +656,14 @@ Step Temp PotEng pe Press press 2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647 2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648 2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735 -Loop time of 0.4069 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408499 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735 2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915 2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158 2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716 -Loop time of 0.102059 on 1 procs for 21 steps with 511 atoms +Loop time of 0.101602 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406 @@ -676,22 +677,22 @@ Step Temp PotEng pe Press press 2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008 2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 -Loop time of 0.407449 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409631 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 3019 1858.1184 -2213.2876 -2213.2876 9373.3499 -9373.3499 -Loop time of 0.0867891 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0865049 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 -Loop time of 11.7172 on 1 procs for 19 steps with 511 atoms +Loop time of 11.7691 on 1 procs for 19 steps with 511 atoms PRD stats: - Dephase time (%) = 1.60794 (13.7229) - Dynamics time (%) = 8.07962 (68.955) - Quench time (%) = 1.57824 (13.4694) - Other time (%) = 0.253191 (2.16085) + Dephase time (%) = 1.61545 (13.7262) + Dynamics time (%) = 8.12171 (69.0085) + Quench time (%) = 1.57326 (13.3677) + Other time (%) = 0.252955 (2.14931) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/prd/log.prd.1.7Jul09.linux.4 b/examples/prd/log.prd.1.15Jan10.linux.4 similarity index 92% rename from examples/prd/log.prd.1.7Jul09.linux.4 rename to examples/prd/log.prd.1.15Jan10.linux.4 index 856efcbda2..834e26dad6 100644 --- a/examples/prd/log.prd.1.7Jul09.linux.4 +++ b/examples/prd/log.prd.1.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) Processor partition = 1 # Parallel replica dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site @@ -10,6 +10,7 @@ units metal atom_style atomic atom_modify map array boundary p p p +atom_modify sort 0 0.0 # temperature @@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 -Loop time of 3.66762 on 1 procs for 1000 steps with 511 atoms +Loop time of 3.67205 on 1 procs for 1000 steps with 511 atoms -Pair time (%) = 3.58776 (97.8225) -Neigh time (%) = 0.033493 (0.913209) -Comm time (%) = 0.0132239 (0.360558) -Outpt time (%) = 0.00147486 (0.0402129) -Other time (%) = 0.0316696 (0.863492) +Pair time (%) = 3.59202 (97.8206) +Neigh time (%) = 0.0336022 (0.915081) +Comm time (%) = 0.0136487 (0.371693) +Outpt time (%) = 0.00127292 (0.034665) +Other time (%) = 0.0315037 (0.857932) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -225,7 +226,7 @@ Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 -Loop time of 0.0634201 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0636451 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 @@ -239,7 +240,7 @@ Step Temp PotEng pe Press press 1080 1805.3462 -2096.1059 -2096.1059 15711.76 -15711.76 1090 1810.02 -2096.7672 -2096.7672 14823.363 -14823.363 1100 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043 -Loop time of 0.390754 on 1 procs for 100 steps with 511 atoms +Loop time of 0.392087 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043 @@ -253,13 +254,13 @@ Step Temp PotEng pe Press press 1080 1687.0077 -2088.5544 -2088.5544 12044.068 -12044.068 1090 1705.5334 -2089.6547 -2089.6547 12002.045 -12002.045 1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416 -Loop time of 0.404231 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405504 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416 1110 1717.9863 -2212.195 -2212.195 8304.9451 -8304.9451 1117 1717.9863 -2213.2622 -2213.2622 8409.3719 -8409.3719 -Loop time of 0.0675159 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0676711 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1100 1717.9863 -2088.7287 -2088.7287 13512.098 -13512.098 @@ -273,13 +274,13 @@ Step Temp PotEng pe Press press 1180 1749.8048 -2090.1387 -2090.1387 13339.506 -13339.506 1190 1669.8108 -2084.7806 -2084.7806 14259.456 -14259.456 1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408 -Loop time of 0.402963 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407036 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408 1210 1801.5959 -2212.7662 -2212.7662 8945.4082 -8945.4082 1217 1801.5959 -2213.3072 -2213.3072 8992.0023 -8992.0023 -Loop time of 0.0754712 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0756571 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1801.5959 -2093.1442 -2093.1442 13989.369 -13989.369 @@ -293,13 +294,13 @@ Step Temp PotEng pe Press press 1280 1660.7503 -2083.2021 -2083.2021 12793.637 -12793.637 1290 1649.6309 -2082.3267 -2082.3267 15227.205 -15227.205 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 -Loop time of 0.400324 on 1 procs for 100 steps with 511 atoms +Loop time of 0.402145 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 1310 2054.767 -2212.7212 -2212.7212 10716.382 -10716.382 1317 2054.767 -2213.2802 -2213.2802 10730.161 -10730.161 -Loop time of 0.0671589 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0674291 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 @@ -313,7 +314,7 @@ Step Temp PotEng pe Press press 1380 1857.8818 -2088.4505 -2088.4505 14001.005 -14001.005 1390 1797.5511 -2088.303 -2088.303 13461.451 -13461.451 1400 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433 -Loop time of 0.403699 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405429 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433 @@ -327,13 +328,13 @@ Step Temp PotEng pe Press press 1380 1839.3472 -2090.4758 -2090.4758 11770.167 -11770.167 1390 1687.1014 -2080.392 -2080.392 13537.57 -13537.57 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 -Loop time of 0.404895 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406603 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 1410 1706.4294 -2212.4383 -2212.4383 8287.3975 -8287.3975 1419 1706.4294 -2213.299 -2213.299 8335.7496 -8335.7496 -Loop time of 0.077667 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0779181 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 @@ -347,13 +348,13 @@ Step Temp PotEng pe Press press 1480 1808.0351 -2087.7671 -2087.7671 13092.534 -13092.534 1490 1756.4969 -2084.3497 -2084.3497 13580.273 -13580.273 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 -Loop time of 0.404468 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40587 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 1510 1891.2823 -2212.6226 -2212.6226 9570.8903 -9570.8903 1517 1891.2823 -2213.2456 -2213.2456 9596.1238 -9596.1238 -Loop time of 0.0756929 on 1 procs for 17 steps with 511 atoms +Loop time of 0.075917 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 @@ -367,13 +368,13 @@ Step Temp PotEng pe Press press 1580 1802.2994 -2086.8465 -2086.8465 13017.499 -13017.499 1590 1726.1866 -2081.7764 -2081.7764 13989.517 -13989.517 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 -Loop time of 0.404589 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406173 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 1610 1741.2757 -2212.4447 -2212.4447 8592.7877 -8592.7877 1617 1741.2757 -2213.2663 -2213.2663 8574.6337 -8574.6337 -Loop time of 0.068249 on 1 procs for 17 steps with 511 atoms +Loop time of 0.068603 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 @@ -387,7 +388,7 @@ Step Temp PotEng pe Press press 1680 1813.2704 -2087.8475 -2087.8475 13007.46 -13007.46 1690 1797.2015 -2087.6816 -2087.6816 12576.836 -12576.836 1700 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947 -Loop time of 0.402136 on 1 procs for 100 steps with 511 atoms +Loop time of 0.403308 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947 @@ -401,13 +402,13 @@ Step Temp PotEng pe Press press 1680 1800.3552 -2087.4938 -2087.4938 11166.83 -11166.83 1690 1769.7408 -2085.3809 -2085.3809 11041.291 -11041.291 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 -Loop time of 0.402911 on 1 procs for 100 steps with 511 atoms +Loop time of 0.404212 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 1710 1717.2259 -2212.2678 -2212.2678 8342.3238 -8342.3238 1720 1717.2259 -2213.297 -2213.297 8406.2448 -8406.2448 -Loop time of 0.0955269 on 1 procs for 20 steps with 511 atoms +Loop time of 0.095757 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 @@ -421,13 +422,13 @@ Step Temp PotEng pe Press press 1780 1902.6733 -2092.8262 -2092.8262 12741.85 -12741.85 1790 1777.7573 -2084.6752 -2084.6752 12733.876 -12733.876 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 -Loop time of 0.40642 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407932 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 1810 1759.7759 -2212.4609 -2212.4609 8636.5017 -8636.5017 1817 1759.7759 -2213.2622 -2213.2622 8693.2967 -8693.2967 -Loop time of 0.073983 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0741181 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 @@ -441,13 +442,13 @@ Step Temp PotEng pe Press press 1880 1839.2144 -2087.7006 -2087.7006 13003.035 -13003.035 1890 1790.8045 -2084.4499 -2084.4499 12919.257 -12919.257 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 -Loop time of 0.403926 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405254 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 1910 1791.5871 -2212.7757 -2212.7757 8910.5099 -8910.5099 1919 1791.5871 -2213.3111 -2213.3111 8926.8306 -8926.8306 -Loop time of 0.0867412 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0869751 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 @@ -461,13 +462,13 @@ Step Temp PotEng pe Press press 1980 1889.6247 -2090.1558 -2090.1558 11991.154 -11991.154 1990 1753.3865 -2081.1232 -2081.1232 13054.536 -13054.536 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 -Loop time of 0.405285 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406736 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 2010 1773.077 -2211.7475 -2211.7475 8815.2705 -8815.2705 2020 1773.077 -2213.2329 -2213.2329 8785.1707 -8785.1707 -Loop time of 0.082145 on 1 procs for 20 steps with 511 atoms +Loop time of 0.0823021 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 @@ -481,13 +482,13 @@ Step Temp PotEng pe Press press 2080 1721.3075 -2078.434 -2078.434 11124.173 -11124.173 2090 1773.981 -2081.6311 -2081.6311 10952.487 -10952.487 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 -Loop time of 0.405641 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407541 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 2110 1812.1601 -2212.0441 -2212.0441 8971.5229 -8971.5229 2118 1812.1601 -2213.2943 -2213.2943 9060.6668 -9060.6668 -Loop time of 0.0775411 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0778899 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 @@ -501,7 +502,7 @@ Step Temp PotEng pe Press press 2180 1768.7519 -2077.3459 -2077.3459 11040.22 -11040.22 2190 1873.0524 -2081.872 -2081.872 11599.45 -11599.45 2200 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603 -Loop time of 0.408385 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409941 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603 @@ -515,13 +516,13 @@ Step Temp PotEng pe Press press 2180 1910.2111 -2085.7054 -2085.7054 13692.626 -13692.626 2190 1881.6302 -2083.8128 -2083.8128 13221.004 -13221.004 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 -Loop time of 0.409004 on 1 procs for 100 steps with 511 atoms +Loop time of 0.410463 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 2210 1759.8017 -2212.3654 -2212.3654 8627.9991 -8627.9991 2219 1759.8017 -2213.2962 -2213.2962 8702.413 -8702.413 -Loop time of 0.0866258 on 1 procs for 19 steps with 511 atoms +Loop time of 0.086957 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 @@ -535,13 +536,13 @@ Step Temp PotEng pe Press press 2280 1909.0098 -2085.2908 -2085.2908 14942.238 -14942.238 2290 1886.2232 -2083.8927 -2083.8927 15764.832 -15764.832 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 -Loop time of 0.405272 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406723 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 2310 1879.5383 -2212.2399 -2212.2399 9429.8438 -9429.8438 2318 1879.5383 -2213.2956 -2213.2956 9520.2708 -9520.2708 -Loop time of 0.079875 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0800588 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 @@ -555,13 +556,13 @@ Step Temp PotEng pe Press press 2380 1832.5937 -2088.0086 -2088.0086 13598.035 -13598.035 2390 1816.4718 -2088.3217 -2088.3217 15035.235 -15035.235 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 -Loop time of 0.406582 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407942 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 2410 1864.1143 -2212.63 -2212.63 9366.19 -9366.19 2418 1864.1143 -2213.2895 -2213.2895 9417.9125 -9417.9125 -Loop time of 0.081214 on 1 procs for 18 steps with 511 atoms +Loop time of 0.081383 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 @@ -575,13 +576,13 @@ Step Temp PotEng pe Press press 2480 1709.6101 -2089.4523 -2089.4523 11697.605 -11697.605 2490 1712.5229 -2089.6106 -2089.6106 12049.07 -12049.07 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 -Loop time of 0.402004 on 1 procs for 100 steps with 511 atoms +Loop time of 0.403431 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 2510 1732.3761 -2212.6008 -2212.6008 8449.5887 -8449.5887 2516 1732.3761 -2213.2774 -2213.2774 8508.6435 -8508.6435 -Loop time of 0.0685492 on 1 procs for 16 steps with 511 atoms +Loop time of 0.068723 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 @@ -595,13 +596,13 @@ Step Temp PotEng pe Press press 2580 1751.6628 -2089.0584 -2089.0584 14169.863 -14169.863 2590 1756.13 -2088.9184 -2088.9184 12579.225 -12579.225 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 -Loop time of 0.402738 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40421 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 2610 1737.0343 -2212.5061 -2212.5061 8489.5196 -8489.5196 2617 1737.0343 -2213.2888 -2213.2888 8541.0945 -8541.0945 -Loop time of 0.0744178 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0746071 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 @@ -615,13 +616,13 @@ Step Temp PotEng pe Press press 2680 1894.4515 -2092.0162 -2092.0162 13463.572 -13463.572 2690 1783.2132 -2084.2716 -2084.2716 13730.976 -13730.976 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 -Loop time of 0.400859 on 1 procs for 100 steps with 511 atoms +Loop time of 0.402277 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 2710 1749.0096 -2212.2362 -2212.2362 8533.5925 -8533.5925 2718 1749.0096 -2213.2878 -2213.2878 8627.5327 -8627.5327 -Loop time of 0.075546 on 1 procs for 18 steps with 511 atoms +Loop time of 0.075737 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 @@ -635,13 +636,13 @@ Step Temp PotEng pe Press press 2780 1801.8691 -2082.3227 -2082.3227 13661.182 -13661.182 2790 1776.3536 -2080.2343 -2080.2343 13830.603 -13830.603 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 -Loop time of 0.405727 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407123 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 2810 1838.2377 -2212.3592 -2212.3592 9203.6485 -9203.6485 2818 1838.2377 -2213.3056 -2213.3056 9237.67 -9237.67 -Loop time of 0.0812261 on 1 procs for 18 steps with 511 atoms +Loop time of 0.081588 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 @@ -655,13 +656,13 @@ Step Temp PotEng pe Press press 2880 1727.1638 -2076.1779 -2076.1779 11681.237 -11681.237 2890 1722.3988 -2075.8565 -2075.8565 12328.141 -12328.141 2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429 -Loop time of 0.40598 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407595 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429 2910 1806.1978 -2212.4871 -2212.4871 8959.1091 -8959.1091 2916 1806.1978 -2213.2629 -2213.2629 9015.4574 -9015.4574 -Loop time of 0.0678031 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0679688 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2900 1806.1978 -2077.8568 -2077.8568 12308.589 -12308.589 @@ -675,22 +676,22 @@ Step Temp PotEng pe Press press 2980 1895.7825 -2083.8558 -2083.8558 11350.311 -11350.311 2990 1829.1839 -2079.9422 -2079.9422 11821.304 -11821.304 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 -Loop time of 0.406512 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408161 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 3019 1766.2276 -2213.2905 -2213.2905 8744.4063 -8744.4063 -Loop time of 0.082212 on 1 procs for 19 steps with 511 atoms +Loop time of 0.082562 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 -Loop time of 11.7175 on 1 procs for 19 steps with 511 atoms +Loop time of 11.769 on 1 procs for 19 steps with 511 atoms PRD stats: - Dephase time (%) = 1.60497 (13.6973) - Dynamics time (%) = 8.09033 (69.0452) - Quench time (%) = 1.54516 (13.1868) - Other time (%) = 0.252645 (2.15615) + Dephase time (%) = 1.61076 (13.6865) + Dynamics time (%) = 8.12293 (69.0196) + Quench time (%) = 1.54982 (13.1687) + Other time (%) = 0.254783 (2.16486) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/prd/log.prd.7Jul09.linux.4 b/examples/prd/log.prd.15Jan10.linux.4 similarity index 66% rename from examples/prd/log.prd.7Jul09.linux.4 rename to examples/prd/log.prd.15Jan10.linux.4 index c4b4ec8b42..afe208802e 100644 --- a/examples/prd/log.prd.7Jul09.linux.4 +++ b/examples/prd/log.prd.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) Running on 4 partitions of processors Step Clock Event Correlated Replica 1000 0 0 0 0 @@ -7,4 +7,4 @@ Step Clock Event Correlated Replica 1500 1400 3 0 1 2000 3100 4 0 1 2900 6400 5 0 3 -Loop time of 11.7172 on 4 procs for 2000 steps with 511 atoms +Loop time of 11.7691 on 4 procs for 2000 steps with 511 atoms diff --git a/examples/prd/log.prd.2.7Jul09.linux.4 b/examples/prd/log.prd.2.15Jan10.linux.4 similarity index 92% rename from examples/prd/log.prd.2.7Jul09.linux.4 rename to examples/prd/log.prd.2.15Jan10.linux.4 index 19281ab960..1dc0579c54 100644 --- a/examples/prd/log.prd.2.7Jul09.linux.4 +++ b/examples/prd/log.prd.2.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) Processor partition = 2 # Parallel replica dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site @@ -10,6 +10,7 @@ units metal atom_style atomic atom_modify map array boundary p p p +atom_modify sort 0 0.0 # temperature @@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 -Loop time of 3.66003 on 1 procs for 1000 steps with 511 atoms +Loop time of 3.67232 on 1 procs for 1000 steps with 511 atoms -Pair time (%) = 3.58037 (97.8237) -Neigh time (%) = 0.033457 (0.91412) -Comm time (%) = 0.0131898 (0.360374) -Outpt time (%) = 0.00144982 (0.0396124) -Other time (%) = 0.0315549 (0.862151) +Pair time (%) = 3.59213 (97.8164) +Neigh time (%) = 0.0336094 (0.915208) +Comm time (%) = 0.0137672 (0.374892) +Outpt time (%) = 0.00129437 (0.0352467) +Other time (%) = 0.0315192 (0.85829) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -225,7 +226,7 @@ Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 -Loop time of 0.0633771 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0638402 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 @@ -239,7 +240,7 @@ Step Temp PotEng pe Press press 1080 1781.4124 -2096.4767 -2096.4767 15516.127 -15516.127 1090 1786.8296 -2095.597 -2095.597 14705.583 -14705.583 1100 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69 -Loop time of 0.389111 on 1 procs for 100 steps with 511 atoms +Loop time of 0.390413 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69 @@ -253,13 +254,13 @@ Step Temp PotEng pe Press press 1080 1694.828 -2087.9862 -2087.9862 13133.99 -13133.99 1090 1775.4253 -2093.212 -2093.212 12814.675 -12814.675 1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698 -Loop time of 0.402879 on 1 procs for 100 steps with 511 atoms +Loop time of 0.404248 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698 1110 1671.8616 -2212.6382 -2212.6382 8032.5831 -8032.5831 1116 1671.8616 -2213.2762 -2213.2762 8092.734 -8092.734 -Loop time of 0.0687859 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0688829 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1100 1671.8616 -2088.7287 -2088.7287 13195.311 -13195.311 @@ -273,13 +274,13 @@ Step Temp PotEng pe Press press 1180 1759.7712 -2093.611 -2093.611 14127.767 -14127.767 1190 1709.3447 -2090.1929 -2090.1929 14806.283 -14806.283 1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721 -Loop time of 0.396506 on 1 procs for 100 steps with 511 atoms +Loop time of 0.398311 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721 1210 1812.1996 -2212.76 -2212.76 9029.5726 -9029.5726 1217 1812.1996 -2213.3112 -2213.3112 9059.5958 -9059.5958 -Loop time of 0.0734172 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0735481 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1812.1996 -2093.1442 -2093.1442 14062.195 -14062.195 @@ -293,13 +294,13 @@ Step Temp PotEng pe Press press 1280 1700.6244 -2085.0169 -2085.0169 14019.144 -14019.144 1290 1703.9066 -2085.1262 -2085.1262 16626.683 -16626.683 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 -Loop time of 0.4012 on 1 procs for 100 steps with 511 atoms +Loop time of 0.403168 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 1310 2115.7452 -2212.785 -2212.785 11109.54 -11109.54 1317 2115.7452 -2213.3156 -2213.3156 11145.69 -11145.69 -Loop time of 0.078444 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0787702 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 @@ -313,7 +314,7 @@ Step Temp PotEng pe Press press 1380 1796.4924 -2089.0685 -2089.0685 13350.16 -13350.16 1390 1819.7284 -2090.3619 -2090.3619 13694.599 -13694.599 1400 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715 -Loop time of 0.404607 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406377 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715 @@ -327,13 +328,13 @@ Step Temp PotEng pe Press press 1380 1746.5882 -2086.0546 -2086.0546 11192.62 -11192.62 1390 1798.2542 -2089.3634 -2089.3634 12189.133 -12189.133 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 -Loop time of 0.403747 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405295 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 1410 1780.889 -2212.2935 -2212.2935 8752.9576 -8752.9576 1417 1780.889 -2213.2682 -2213.2682 8844.1547 -8844.1547 -Loop time of 0.071816 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0720029 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 @@ -347,13 +348,13 @@ Step Temp PotEng pe Press press 1480 1710.2403 -2082.9692 -2082.9692 12215.477 -12215.477 1490 1811.728 -2089.5327 -2089.5327 11865.161 -11865.161 1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121 -Loop time of 0.404025 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406326 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121 1510 1790.8776 -2212.5037 -2212.5037 8853.3168 -8853.3168 1519 1790.8776 -2213.3033 -2213.3033 8911.117 -8911.117 -Loop time of 0.087126 on 1 procs for 19 steps with 511 atoms +Loop time of 0.087507 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1500 1790.8776 -2093.2259 -2093.2259 12243.893 -12243.893 @@ -367,13 +368,13 @@ Step Temp PotEng pe Press press 1580 1658.8984 -2083.2783 -2083.2783 10707.107 -10707.107 1590 1696.2313 -2085.523 -2085.523 11934.184 -11934.184 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 -Loop time of 0.400537 on 1 procs for 100 steps with 511 atoms +Loop time of 0.402526 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 1610 1759.0568 -2212.1107 -2212.1107 8645.8852 -8645.8852 1620 1759.0568 -2213.2686 -2213.2686 8690.0731 -8690.0731 -Loop time of 0.0888629 on 1 procs for 20 steps with 511 atoms +Loop time of 0.089201 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 @@ -387,7 +388,7 @@ Step Temp PotEng pe Press press 1680 1762.892 -2085.5617 -2085.5617 13314.825 -13314.825 1690 1751.8969 -2082.3664 -2082.3664 14373.972 -14373.972 1700 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812 -Loop time of 0.408175 on 1 procs for 100 steps with 511 atoms +Loop time of 0.410779 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812 @@ -401,13 +402,13 @@ Step Temp PotEng pe Press press 1680 1747.3118 -2078.8008 -2078.8008 12743.745 -12743.745 1690 1799.42 -2082.2212 -2082.2212 12733.565 -12733.565 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 -Loop time of 0.405981 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408456 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 1710 1829.0663 -2212.6518 -2212.6518 9107.8041 -9107.8041 1717 1829.0663 -2213.3036 -2213.3036 9175.3 -9175.3 -Loop time of 0.0729899 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0733089 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 @@ -421,13 +422,13 @@ Step Temp PotEng pe Press press 1780 1765.9084 -2080.4333 -2080.4333 13078.099 -13078.099 1790 1789.7561 -2082.0285 -2082.0285 14554.229 -14554.229 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 -Loop time of 0.403329 on 1 procs for 100 steps with 511 atoms +Loop time of 0.404544 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 1810 1829.1775 -2212.3837 -2212.3837 9102.0595 -9102.0595 1819 1829.1775 -2213.3066 -2213.3066 9177.2688 -9177.2688 -Loop time of 0.081887 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0820289 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 @@ -441,13 +442,13 @@ Step Temp PotEng pe Press press 1880 1740.2796 -2078.9273 -2078.9273 13479.681 -13479.681 1890 1822.1093 -2084.357 -2084.357 12947.829 -12947.829 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 -Loop time of 0.403207 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40584 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 1910 1839.3254 -2212.5066 -2212.5066 9226.4443 -9226.4443 1920 1839.3254 -2213.3139 -2213.3139 9246.9668 -9246.9668 -Loop time of 0.0949988 on 1 procs for 20 steps with 511 atoms +Loop time of 0.0954092 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 @@ -461,13 +462,13 @@ Step Temp PotEng pe Press press 1980 1751.4323 -2079.7264 -2079.7264 13959.012 -13959.012 1990 1852.2652 -2086.3356 -2086.3356 14510.278 -14510.278 2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833 -Loop time of 0.405777 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407484 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833 2010 1848.057 -2212.5692 -2212.5692 9241.8134 -9241.8134 2020 1848.057 -2213.3181 -2213.3181 9311.1322 -9311.1322 -Loop time of 0.09516 on 1 procs for 20 steps with 511 atoms +Loop time of 0.0953021 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2000 1848.057 -2082.3657 -2082.3657 14182.615 -14182.615 @@ -481,13 +482,13 @@ Step Temp PotEng pe Press press 2080 1806.1957 -2080.8953 -2080.8953 11574.441 -11574.441 2090 1849.1478 -2083.8567 -2083.8567 12488.614 -12488.614 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 -Loop time of 0.405069 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40778 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 2110 1840.3571 -2212.0031 -2212.0031 9154.4944 -9154.4944 2118 1840.3571 -2213.2497 -2213.2497 9248.4884 -9248.4884 -Loop time of 0.078826 on 1 procs for 18 steps with 511 atoms +Loop time of 0.079211 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 @@ -501,7 +502,7 @@ Step Temp PotEng pe Press press 2180 1831.5754 -2080.3657 -2080.3657 13537.672 -13537.672 2190 1854.2487 -2084.1235 -2084.1235 12138.181 -12138.181 2200 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249 -Loop time of 0.402123 on 1 procs for 100 steps with 511 atoms +Loop time of 0.403761 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249 @@ -515,13 +516,13 @@ Step Temp PotEng pe Press press 2180 1854.5521 -2087.7198 -2087.7198 13265.04 -13265.04 2190 1772.8999 -2082.3241 -2082.3241 12440.79 -12440.79 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 -Loop time of 0.404124 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405373 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 2210 1827.1037 -2212.2645 -2212.2645 9082.4653 -9082.4653 2218 1827.1037 -2213.2791 -2213.2791 9158.6844 -9158.6844 -Loop time of 0.0797448 on 1 procs for 18 steps with 511 atoms +Loop time of 0.079915 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 @@ -535,13 +536,13 @@ Step Temp PotEng pe Press press 2280 1803.2934 -2081.1174 -2081.1174 13315.78 -13315.78 2290 1924.5845 -2088.1078 -2088.1078 13081.487 -13081.487 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 -Loop time of 0.40755 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409146 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 2310 1971.1015 -2212.5647 -2212.5647 10080.999 -10080.999 2316 1971.1015 -2213.2583 -2213.2583 10146.497 -10146.497 -Loop time of 0.0698569 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0700569 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 @@ -555,13 +556,13 @@ Step Temp PotEng pe Press press 2380 1871.0418 -2074.4063 -2074.4063 15285.758 -15285.758 2390 1960.7663 -2079.4883 -2079.4883 14090.294 -14090.294 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 -Loop time of 0.406558 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408309 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 2410 1964.1471 -2212.1166 -2212.1166 10039.236 -10039.236 2419 1964.1471 -2213.3133 -2213.3133 10105.106 -10105.106 -Loop time of 0.0844181 on 1 procs for 19 steps with 511 atoms +Loop time of 0.084729 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 @@ -575,13 +576,13 @@ Step Temp PotEng pe Press press 2480 1936.5659 -2077.3349 -2077.3349 13422.971 -13422.971 2490 1874.4412 -2073.7744 -2073.7744 13080.429 -13080.429 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 -Loop time of 0.407417 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409924 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 2510 1878.5245 -2212.4007 -2212.4007 9458.468 -9458.468 2520 1878.5245 -2213.2968 -2213.2968 9515.2977 -9515.2977 -Loop time of 0.092623 on 1 procs for 20 steps with 511 atoms +Loop time of 0.0928409 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 @@ -595,13 +596,13 @@ Step Temp PotEng pe Press press 2580 1823.4886 -2079.8938 -2079.8938 12939.26 -12939.26 2590 1820.8017 -2080.7976 -2080.7976 12196.4 -12196.4 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 -Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407484 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 2610 1815.0263 -2212.4191 -2212.4191 9003.0001 -9003.0001 2618 1815.0263 -2213.3107 -2213.3107 9082.241 -9082.241 -Loop time of 0.077327 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0776141 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 @@ -615,13 +616,13 @@ Step Temp PotEng pe Press press 2680 1743.9276 -2080.0262 -2080.0262 14023.892 -14023.892 2690 1830.389 -2085.8927 -2085.8927 12300.015 -12300.015 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 -Loop time of 0.406434 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408234 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 2710 1798.3387 -2212.3073 -2212.3073 8884.0648 -8884.0648 2717 1798.3387 -2213.1852 -2213.1852 8951.458 -8951.458 -Loop time of 0.0712769 on 1 procs for 17 steps with 511 atoms +Loop time of 0.071552 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 @@ -635,13 +636,13 @@ Step Temp PotEng pe Press press 2780 1890.7919 -2089.6318 -2089.6318 13035.881 -13035.881 2790 1958.4314 -2094.0529 -2094.0529 12945.513 -12945.513 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 -Loop time of 0.400116 on 1 procs for 100 steps with 511 atoms +Loop time of 0.401852 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 2810 1846.9748 -2212.2819 -2212.2819 9255.2037 -9255.2037 2817 1846.9748 -2213.302 -2213.302 9297.9895 -9297.9895 -Loop time of 0.0710561 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0713151 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 @@ -655,13 +656,13 @@ Step Temp PotEng pe Press press 2880 1847.7942 -2085.9613 -2085.9613 13148.415 -13148.415 2890 1866.4591 -2086.8865 -2086.8865 14310.701 -14310.701 2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615 -Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409254 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615 2910 1835.8467 -2212.3349 -2212.3349 9142.28 -9142.28 2919 1835.8467 -2213.309 -2213.309 9226.5413 -9226.5413 -Loop time of 0.085897 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0861042 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2900 1835.8467 -2077.8568 -2077.8568 12512.22 -12512.22 @@ -675,22 +676,22 @@ Step Temp PotEng pe Press press 2980 1845.6888 -2078.3982 -2078.3982 9938.8976 -9938.8976 2990 1856.6545 -2079.2407 -2079.2407 11818.597 -11818.597 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 -Loop time of 0.407106 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40896 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 3020 1824.1742 -2213.3189 -2213.3189 9143.6395 -9143.6395 -Loop time of 0.0934651 on 1 procs for 20 steps with 511 atoms +Loop time of 0.0937889 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 -Loop time of 11.7175 on 1 procs for 20 steps with 511 atoms +Loop time of 11.7689 on 1 procs for 20 steps with 511 atoms PRD stats: - Dephase time (%) = 1.60402 (13.6891) - Dynamics time (%) = 8.08482 (68.9981) - Quench time (%) = 1.61798 (13.8083) - Other time (%) = 0.252288 (2.15309) + Dephase time (%) = 1.61133 (13.6914) + Dynamics time (%) = 8.12251 (69.0167) + Quench time (%) = 1.62309 (13.7913) + Other time (%) = 0.255248 (2.16883) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/prd/log.prd.3.7Jul09.linux.4 b/examples/prd/log.prd.3.15Jan10.linux.4 similarity index 92% rename from examples/prd/log.prd.3.7Jul09.linux.4 rename to examples/prd/log.prd.3.15Jan10.linux.4 index cef3380197..3854349a79 100644 --- a/examples/prd/log.prd.3.7Jul09.linux.4 +++ b/examples/prd/log.prd.3.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) Processor partition = 3 # Parallel replica dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site @@ -10,6 +10,7 @@ units metal atom_style atomic atom_modify map array boundary p p p +atom_modify sort 0 0.0 # temperature @@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 -Loop time of 3.67997 on 1 procs for 1000 steps with 511 atoms +Loop time of 3.68673 on 1 procs for 1000 steps with 511 atoms -Pair time (%) = 3.60001 (97.8271) -Neigh time (%) = 0.0336413 (0.914174) -Comm time (%) = 0.013258 (0.360274) -Outpt time (%) = 0.00143361 (0.0389571) -Other time (%) = 0.0316286 (0.85948) +Pair time (%) = 3.60625 (97.8169) +Neigh time (%) = 0.0337732 (0.916073) +Comm time (%) = 0.0137122 (0.371933) +Outpt time (%) = 0.00125241 (0.0339708) +Other time (%) = 0.0317488 (0.861163) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -225,7 +226,7 @@ Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 -Loop time of 0.063709 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0639489 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 @@ -239,7 +240,7 @@ Step Temp PotEng pe Press press 1080 1711.6675 -2093.1526 -2093.1526 13132.002 -13132.002 1090 1724.4656 -2088.128 -2088.128 14243.603 -14243.603 1100 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673 -Loop time of 0.393968 on 1 procs for 100 steps with 511 atoms +Loop time of 0.395373 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673 @@ -253,13 +254,13 @@ Step Temp PotEng pe Press press 1080 1798.9555 -2087.7172 -2087.7172 13915.079 -13915.079 1090 1745.4459 -2084.1359 -2084.1359 13142.863 -13142.863 1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67 -Loop time of 0.406005 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407152 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67 1110 1772.87 -2212.5359 -2212.5359 8729.3741 -8729.3741 1118 1772.87 -2213.3091 -2213.3091 8789.7642 -8789.7642 -Loop time of 0.077317 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0775189 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1100 1772.87 -2088.7287 -2088.7287 13889.043 -13889.043 @@ -273,13 +274,13 @@ Step Temp PotEng pe Press press 1180 1759.4339 -2087.2844 -2087.2844 13740.387 -13740.387 1190 1776.2312 -2088.331 -2088.331 14406.696 -14406.696 1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442 -Loop time of 0.404454 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405944 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442 1210 1860.3964 -2212.8393 -2212.8393 9337.5549 -9337.5549 1216 1860.3964 -2213.2983 -2213.2983 9394.4144 -9394.4144 -Loop time of 0.0676248 on 1 procs for 16 steps with 511 atoms +Loop time of 0.0678091 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1860.3964 -2093.1442 -2093.1442 14393.214 -14393.214 @@ -293,13 +294,13 @@ Step Temp PotEng pe Press press 1280 1767.0724 -2086.4295 -2086.4295 13260.19 -13260.19 1290 1755.0389 -2085.5615 -2085.5615 16402.48 -16402.48 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 -Loop time of 0.403351 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40664 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 1310 2129.6414 -2212.7101 -2212.7101 11194.01 -11194.01 1317 2129.6414 -2213.305 -2213.305 11240.157 -11240.157 -Loop time of 0.0760112 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0766921 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 @@ -313,7 +314,7 @@ Step Temp PotEng pe Press press 1380 1813.2581 -2095.1008 -2095.1008 12805.907 -12805.907 1390 1719.6553 -2089.7931 -2089.7931 12628.925 -12628.925 1400 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107 -Loop time of 0.399929 on 1 procs for 100 steps with 511 atoms +Loop time of 0.403574 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107 @@ -327,13 +328,13 @@ Step Temp PotEng pe Press press 1380 1733.518 -2084.9451 -2084.9451 13273.231 -13273.231 1390 1739.5222 -2085.266 -2085.266 12668.718 -12668.718 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 -Loop time of 0.402792 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406235 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 1410 1756.0634 -2212.217 -2212.217 8596.9155 -8596.9155 1417 1756.0634 -2213.2725 -2213.2725 8670.1687 -8670.1687 -Loop time of 0.072257 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0729809 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 @@ -347,13 +348,13 @@ Step Temp PotEng pe Press press 1480 1770.5177 -2086.57 -2086.57 14709.129 -14709.129 1490 1799.9517 -2088.4519 -2088.4519 15114.416 -15114.416 1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374 -Loop time of 0.40176 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40564 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374 1510 1866.364 -2212.6024 -2212.6024 9373.0114 -9373.0114 1517 1866.364 -2213.2829 -2213.2829 9429.8561 -9429.8561 -Loop time of 0.0775001 on 1 procs for 17 steps with 511 atoms +Loop time of 0.0782611 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1500 1866.364 -2093.2259 -2093.2259 12762.339 -12762.339 @@ -367,13 +368,13 @@ Step Temp PotEng pe Press press 1580 1868.2535 -2092.5247 -2092.5247 12886.362 -12886.362 1590 1817.7427 -2089.1832 -2089.1832 13906.856 -13906.856 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 -Loop time of 0.401586 on 1 procs for 100 steps with 511 atoms +Loop time of 0.405579 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 1610 1756.8633 -2211.929 -2211.929 8556.6344 -8556.6344 1619 1756.8633 -2213.3211 -2213.3211 8682.7096 -8682.7096 -Loop time of 0.0789499 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0798111 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 @@ -387,7 +388,7 @@ Step Temp PotEng pe Press press 1680 1799.6678 -2087.8208 -2087.8208 12958.81 -12958.81 1690 1720.2712 -2082.5441 -2082.5441 13225.66 -13225.66 1700 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957 -Loop time of 0.404674 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408444 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957 @@ -401,13 +402,13 @@ Step Temp PotEng pe Press press 1680 1827.1761 -2084.4203 -2084.4203 14583.491 -14583.491 1690 1768.4107 -2080.6112 -2080.6112 14726.494 -14726.494 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 -Loop time of 0.405952 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409821 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 1710 1788.2753 -2212.2868 -2212.2868 8818.5474 -8818.5474 1719 1788.2753 -2213.3084 -2213.3084 8892.0571 -8892.0571 -Loop time of 0.0844989 on 1 procs for 19 steps with 511 atoms +Loop time of 0.085366 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 @@ -421,13 +422,13 @@ Step Temp PotEng pe Press press 1780 1778.0204 -2081.2873 -2081.2873 11933.308 -11933.308 1790 1754.6805 -2079.6886 -2079.6886 12748.901 -12748.901 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 -Loop time of 0.399012 on 1 procs for 100 steps with 511 atoms +Loop time of 0.402915 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 1810 1821.914 -2212.7455 -2212.7455 9085.4117 -9085.4117 1817 1821.914 -2213.304 -2213.304 9127.6369 -9127.6369 -Loop time of 0.073164 on 1 procs for 17 steps with 511 atoms +Loop time of 0.073878 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 @@ -441,13 +442,13 @@ Step Temp PotEng pe Press press 1880 1758.4954 -2080.53 -2080.53 12688.941 -12688.941 1890 1766.494 -2081.0687 -2081.0687 13333.735 -13333.735 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 -Loop time of 0.40667 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408734 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 1910 1867.2417 -2212.2808 -2212.2808 9358.7713 -9358.7713 1918 1867.2417 -2213.2492 -2213.2492 9436.8788 -9436.8788 -Loop time of 0.0785329 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0788269 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 @@ -461,13 +462,13 @@ Step Temp PotEng pe Press press 1980 1852.2384 -2086.2466 -2086.2466 14369.346 -14369.346 1990 1870.3277 -2087.3396 -2087.3396 15639.515 -15639.515 2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494 -Loop time of 0.401237 on 1 procs for 100 steps with 511 atoms +Loop time of 0.402708 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494 2010 1861.4149 -2212.7146 -2212.7146 9362.873 -9362.873 2017 1861.4149 -2213.2734 -2213.2734 9400.4083 -9400.4083 -Loop time of 0.0730581 on 1 procs for 17 steps with 511 atoms +Loop time of 0.073313 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2000 1861.4149 -2082.3657 -2082.3657 14274.358 -14274.358 @@ -481,13 +482,13 @@ Step Temp PotEng pe Press press 2080 1798.1605 -2079.8851 -2079.8851 11203.462 -11203.462 2090 1788.0709 -2079.4657 -2079.4657 10582.009 -10582.009 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 -Loop time of 0.40769 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408757 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 2110 1758.6297 -2211.7125 -2211.7125 8525.1101 -8525.1101 2118 1758.6297 -2213.235 -2213.235 8694.091 -8694.091 -Loop time of 0.0735021 on 1 procs for 18 steps with 511 atoms +Loop time of 0.073709 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 @@ -501,7 +502,7 @@ Step Temp PotEng pe Press press 2180 1780.2708 -2085.4337 -2085.4337 11792.946 -11792.946 2190 1862.9279 -2089.8433 -2089.8433 11097.493 -11097.493 2200 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381 -Loop time of 0.401957 on 1 procs for 100 steps with 511 atoms +Loop time of 0.403341 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381 @@ -515,13 +516,13 @@ Step Temp PotEng pe Press press 2180 1797.351 -2090.037 -2090.037 9378.6057 -9378.6057 2190 1702.7978 -2083.3581 -2083.3581 10293.561 -10293.561 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 -Loop time of 0.402423 on 1 procs for 100 steps with 511 atoms +Loop time of 0.404042 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 2210 1728.7039 -2211.9759 -2211.9759 8365.3335 -8365.3335 2218 1728.7039 -2213.2882 -2213.2882 8486.3907 -8486.3907 -Loop time of 0.0795391 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0798202 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 @@ -535,13 +536,13 @@ Step Temp PotEng pe Press press 2280 1852.3907 -2083.5404 -2083.5404 11863.396 -11863.396 2290 1800.0114 -2079.0271 -2079.0271 11263.199 -11263.199 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 -Loop time of 0.409182 on 1 procs for 100 steps with 511 atoms +Loop time of 0.410809 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 2310 1800.5241 -2212.3382 -2212.3382 8893.6756 -8893.6756 2319 1800.5241 -2213.3057 -2213.3057 8978.0691 -8978.0691 -Loop time of 0.0872478 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0875261 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 @@ -555,13 +556,13 @@ Step Temp PotEng pe Press press 2380 1819.6703 -2075.994 -2075.994 11663.362 -11663.362 2390 1874.3666 -2079.5739 -2079.5739 11455.638 -11455.638 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 -Loop time of 0.405753 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407071 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 2410 1938.1832 -2212.2914 -2212.2914 9835.174 -9835.174 2418 1938.1832 -2213.2897 -2213.2897 9922.8468 -9922.8468 -Loop time of 0.0804121 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0806868 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 @@ -575,13 +576,13 @@ Step Temp PotEng pe Press press 2480 1831.4164 -2078.8534 -2078.8534 13154.621 -13154.621 2490 1874.7179 -2082.0814 -2082.0814 12789.634 -12789.634 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 -Loop time of 0.407438 on 1 procs for 100 steps with 511 atoms +Loop time of 0.40929 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 2510 1883.018 -2212.3799 -2212.3799 9468.081 -9468.081 2519 1883.018 -2213.3057 -2213.3057 9545.3946 -9545.3946 -Loop time of 0.088824 on 1 procs for 19 steps with 511 atoms +Loop time of 0.0891981 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 @@ -595,13 +596,13 @@ Step Temp PotEng pe Press press 2580 1735.8237 -2079.2032 -2079.2032 10750.403 -10750.403 2590 1737.6605 -2079.9854 -2079.9854 10148.558 -10148.558 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 -Loop time of 0.406584 on 1 procs for 100 steps with 511 atoms +Loop time of 0.407847 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 2610 1746.3111 -2212.1275 -2212.1275 8524.2257 -8524.2257 2618 1746.3111 -2213.2771 -2213.2771 8605.7753 -8605.7753 -Loop time of 0.076438 on 1 procs for 18 steps with 511 atoms +Loop time of 0.07675 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 @@ -615,13 +616,13 @@ Step Temp PotEng pe Press press 2680 1723.2046 -2082.2894 -2082.2894 10328.836 -10328.836 2690 1715.8255 -2081.9911 -2081.9911 10757.711 -10757.711 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 -Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409161 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 2710 1737.1938 -2212.2454 -2212.2454 8473.7099 -8473.7099 2718 1737.1938 -2213.2663 -2213.2663 8540.9402 -8540.9402 -Loop time of 0.078192 on 1 procs for 18 steps with 511 atoms +Loop time of 0.0784478 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 @@ -635,13 +636,13 @@ Step Temp PotEng pe Press press 2780 1760.2052 -2084.4429 -2084.4429 10694.87 -10694.87 2790 1703.6948 -2080.6063 -2080.6063 10741.392 -10741.392 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 -Loop time of 0.405106 on 1 procs for 100 steps with 511 atoms +Loop time of 0.406288 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 2810 1732.6339 -2212.105 -2212.105 8455.4743 -8455.4743 2817 1732.6339 -2213.255 -2213.255 8507.5073 -8507.5073 -Loop time of 0.0635118 on 1 procs for 17 steps with 511 atoms +Loop time of 0.063709 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 @@ -655,14 +656,14 @@ Step Temp PotEng pe Press press 2880 1882.1399 -2084.8233 -2084.8233 10563.646 -10563.646 2890 1858.6458 -2081.9833 -2081.9833 11662.842 -11662.842 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 -Loop time of 0.40631 on 1 procs for 100 steps with 511 atoms +Loop time of 0.408161 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 2910 1813.8041 -2211.4623 -2211.4623 8911.9781 -8911.9781 2920 1813.8041 -2213.2995 -2213.2995 9072.3562 -9072.3562 2921 1813.8041 -2213.3161 -2213.3161 9072.7585 -9072.7585 -Loop time of 0.0914099 on 1 procs for 21 steps with 511 atoms +Loop time of 0.09166 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 @@ -676,22 +677,22 @@ Step Temp PotEng pe Press press 2980 1868.3821 -2075.1798 -2075.1798 11614.694 -11614.694 2990 1919.3002 -2078.3088 -2078.3088 11849.294 -11849.294 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 -Loop time of 0.408596 on 1 procs for 100 steps with 511 atoms +Loop time of 0.409714 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 3021 1885.2496 -2213.3199 -2213.3199 9564.5961 -9564.5961 -Loop time of 0.0897839 on 1 procs for 21 steps with 511 atoms +Loop time of 0.090019 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 -Loop time of 11.7172 on 1 procs for 21 steps with 511 atoms +Loop time of 11.769 on 1 procs for 21 steps with 511 atoms PRD stats: - Dephase time (%) = 1.60053 (13.6597) - Dynamics time (%) = 8.09952 (69.1252) - Quench time (%) = 1.56777 (13.3801) - Other time (%) = 0.251904 (2.14987) + Dephase time (%) = 1.61073 (13.6863) + Dynamics time (%) = 8.14251 (69.1862) + Quench time (%) = 1.57598 (13.391) + Other time (%) = 0.254427 (2.16184) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/reax/log.reax.rdx.15Jan10.linux.1 b/examples/reax/log.reax.rdx.15Jan10.linux.1 new file mode 100644 index 0000000000..95e9963176 --- /dev/null +++ b/examples/reax/log.reax.rdx.15Jan10.linux.1 @@ -0,0 +1,60 @@ +LAMMPS (15 Jan 2010) +# REAX potential for RDX system +# this run is equivalent to GRASP testreax + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 processor grid + 21 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_modify format float %15.14g + +timestep 1.0 + +dump 1 all atom 10 dump.reax.rdx + +run 100 +Memory usage per processor = 1.9804 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -2047.619275988 0 -2047.619275988 1411.6115250824 + 10 3.6258171825577 -2047.9367433504 0 -2047.7205859045 -299.36770163293 + 20 3.4854376918889 -2048.0660279746 0 -2047.8582394206 475.16844872588 + 30 2.513762558076 -2047.683194576 0 -2047.5333336021 -338.78447608844 + 40 3.028268504721 -2047.8909509025 0 -2047.7104170386 30.336594038058 + 50 1.9909740924698 -2047.6767143296 0 -2047.5580200179 -711.00590010313 + 60 3.021838708079 -2047.8022916612 0 -2047.6221411174 885.14836690616 + 70 3.7978262040119 -2048.0109711404 0 -2047.7845591701 -398.03834839448 + 80 3.7467426870967 -2047.9462376325 0 -2047.7228710674 225.47962269955 + 90 2.6678278553558 -2047.7300185672 0 -2047.5709728055 -443.0120735204 + 100 2.7677480003544 -2047.8631507977 0 -2047.6981481766 -203.18420056957 +Loop time of 0.629187 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.626263 (99.5354) +Neigh time (%) = 0.00102067 (0.16222) +Comm time (%) = 0.000800371 (0.127207) +Outpt time (%) = 0.000783205 (0.124479) +Other time (%) = 0.000319242 (0.0507389) + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1110 ave 1110 max 1110 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1110 +Ave neighs/atom = 52.8571 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.15Jan10.linux.4 b/examples/reax/log.reax.rdx.15Jan10.linux.4 new file mode 100644 index 0000000000..5866444234 --- /dev/null +++ b/examples/reax/log.reax.rdx.15Jan10.linux.4 @@ -0,0 +1,60 @@ +LAMMPS (15 Jan 2010) +# REAX potential for RDX system +# this run is equivalent to GRASP testreax + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 processor grid + 21 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_modify format float %15.14g + +timestep 1.0 + +dump 1 all atom 10 dump.reax.rdx + +run 100 +Memory usage per processor = 2.12595 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -2047.6191029719 0 -2047.6191029719 1411.6114724835 + 10 3.6258172379272 -2047.9367427269 0 -2047.7205852777 -299.36778644718 + 20 3.4854376419866 -2048.0660273922 0 -2047.8582388412 475.16825287175 + 30 2.5137625652625 -2047.6831944635 0 -2047.5333334891 -338.78456568421 + 40 3.0282684927733 -2047.8909508852 0 -2047.7104170221 30.336594584412 + 50 1.9909740933409 -2047.6767142612 0 -2047.5580199495 -711.00594370155 + 60 3.0218388242181 -2047.8022919847 0 -2047.6221414339 885.14839638999 + 70 3.7978260475635 -2048.0109707079 0 -2047.7845587469 -398.03856888402 + 80 3.7467425574041 -2047.9462375658 0 -2047.7228710084 225.47933021877 + 90 2.6678278611893 -2047.7300185708 0 -2047.5709728088 -443.0121154706 + 100 2.7677479753722 -2047.8631507948 0 -2047.6981481752 -203.18447887411 +Loop time of 1.05363 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 0.816967 (77.5383) +Neigh time (%) = 0.00039196 (0.0372009) +Comm time (%) = 0.22918 (21.7514) +Outpt time (%) = 0.00660276 (0.626668) +Other time (%) = 0.00048852 (0.0463654) + +Nlocal: 5.25 ave 14 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 433 max 282 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 305 ave 784 max 0 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 1220 +Ave neighs/atom = 58.0952 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.7Jul09.linux.1 b/examples/reax/log.reax.rdx.7Jul09.linux.1 deleted file mode 100644 index 0edae1d8b7..0000000000 --- a/examples/reax/log.reax.rdx.7Jul09.linux.1 +++ /dev/null @@ -1,60 +0,0 @@ -LAMMPS (7 Jul 2009) -# REAX potential for RDX system -# this run is equivalent to GRASP testreax - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 processor grid - 21 atoms - -pair_style reax 10.0 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_modify format float %15.14g - -timestep 1.0 - -dump 1 all atom 10 dump.reax.rdx - -run 100 -Memory usage per processor = 1.9804 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -2047.6192801334 0 -2047.6192801334 1411.6115263466 - 10 3.6258171813679 -2047.9367433642 0 -2047.7205859183 -299.36769970561 - 20 3.4854376925069 -2048.0660279873 0 -2047.8582394332 475.16845315344 - 30 2.5137625579087 -2047.6831945786 0 -2047.5333336047 -338.78447400608 - 40 3.028268506362 -2047.8909509029 0 -2047.7104170389 30.336593968351 - 50 1.9909740924203 -2047.6767143308 0 -2047.5580200191 -711.00589942496 - 60 3.0218387059402 -2047.8022916718 0 -2047.6221411281 885.14836573571 - 70 3.7978262058847 -2048.0109710832 0 -2047.7845591128 -398.03834475587 - 80 3.7467426883643 -2047.9462376339 0 -2047.7228710687 225.47962761808 - 90 2.6678278539028 -2047.7300185675 0 -2047.5709728059 -443.01207186006 - 100 2.7677479999004 -2047.863150798 0 -2047.698148177 -203.18419576651 -Loop time of 0.609099 on 1 procs for 100 steps with 21 atoms - -Pair time (%) = 0.606263 (99.5345) -Neigh time (%) = 0.00102758 (0.168706) -Comm time (%) = 0.000760555 (0.124866) -Outpt time (%) = 0.000743151 (0.122008) -Other time (%) = 0.000304222 (0.0499463) - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1110 ave 1110 max 1110 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1110 -Ave neighs/atom = 52.8571 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.7Jul09.linux.4 b/examples/reax/log.reax.rdx.7Jul09.linux.4 deleted file mode 100644 index 2929f4717c..0000000000 --- a/examples/reax/log.reax.rdx.7Jul09.linux.4 +++ /dev/null @@ -1,60 +0,0 @@ -LAMMPS (7 Jul 2009) -# REAX potential for RDX system -# this run is equivalent to GRASP testreax - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 processor grid - 21 atoms - -pair_style reax 10.0 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_modify format float %15.14g - -timestep 1.0 - -dump 1 all atom 10 dump.reax.rdx - -run 100 -Memory usage per processor = 2.12595 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -2047.619198364 0 -2047.619198364 1411.6115014455 - 10 3.6258172064233 -2047.9367430834 0 -2047.720585636 -299.36773853231 - 20 3.4854376755222 -2048.0660277267 0 -2047.8582391737 475.16836372124 - 30 2.5137625613646 -2047.6831945262 0 -2047.5333335521 -338.78451555999 - 40 3.0282685107275 -2047.8909508952 0 -2047.7104170309 30.336594625277 - 50 1.9909741168896 -2047.6767142995 0 -2047.5580199864 -711.00591844289 - 60 3.0218388134802 -2047.802290215 0 -2047.6221396649 885.14839263854 - 70 3.7978262741497 -2048.0109705523 0 -2047.7845585778 -398.03839906035 - 80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937 - 90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133 - 100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689 -Loop time of 0.971072 on 4 procs for 100 steps with 21 atoms - -Pair time (%) = 0.740989 (76.3063) -Neigh time (%) = 0.000376165 (0.0387371) -Comm time (%) = 0.222863 (22.9503) -Outpt time (%) = 0.00620872 (0.639368) -Other time (%) = 0.000634015 (0.0652902) - -Nlocal: 5.25 ave 14 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 433 max 282 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 305 ave 784 max 0 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 1220 -Ave neighs/atom = 58.0952 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.15Jan10.linux.1 b/examples/reax/log.reax.tatb.15Jan10.linux.1 new file mode 100644 index 0000000000..d2dc2fc15a --- /dev/null +++ b/examples/reax/log.reax.tatb.15Jan10.linux.1 @@ -0,0 +1,77 @@ +LAMMPS (15 Jan 2010) +# REAX potential for TATB system +# this run is equivalent to GRASP testtatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 1 by 1 processor grid + 384 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp evdwl ecoul pe ke etotal press + +timestep 0.0625 + +dump 1 all atom 25 dump.reax.tatb +dump_modify 1 scale no +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 6.47708 Mbytes +Step Temp E_vdwl E_coul PotEng KinEng TotEng Press + 0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92 + 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29 + 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02 + 3 13.798172 -42912.254 -2080.9705 -44993.225 15.752687 -44977.472 356972.83 + 4 24.486471 -42924.199 -2081.2402 -45005.44 27.954986 -44977.485 361762.17 + 5 38.17262 -42939.494 -2081.5715 -45021.065 43.579781 -44977.486 367944.35 + 6 54.814793 -42958.09 -2081.9816 -45040.072 62.579322 -44977.492 375525.24 + 7 74.361854 -42980.094 -2082.471 -45062.565 84.89523 -44977.67 384488.11 + 8 96.753115 -43005.107 -2083.0271 -45088.134 110.45822 -44977.676 394820.42 + 9 121.91206 -43032.705 -2083.6636 -45116.369 139.18094 -44977.188 406680.23 + 10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39 + 11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.48 + 12 213.10176 -43134.679 -2086.0154 -45220.695 243.28768 -44977.407 447323.77 + 13 248.35364 -43173.885 -2086.9466 -45260.832 283.533 -44977.299 461500.69 + 14 285.77131 -43215.627 -2087.9519 -45303.579 326.25089 -44977.328 474776.65 + 15 325.13312 -43259.523 -2089.0302 -45348.554 371.1883 -44977.365 485994.64 + 16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8 + 17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06 + 18 451.48082 -43400.279 -2092.6893 -45492.968 515.43319 -44977.535 489764.64 + 19 494.65084 -43448.29 -2094.0467 -45542.336 564.71825 -44977.618 473698.75 + 20 537.15237 -43495.483 -2095.4667 -45590.95 613.24013 -44977.71 445393.53 + 21 578.07544 -43540.818 -2096.9514 -45637.77 659.95998 -44977.81 403759.01 + 22 616.45505 -43583.188 -2098.4952 -45681.683 703.77607 -44977.907 349235.79 + 23 651.3754 -43621.54 -2100.0897 -45721.629 743.64288 -44977.987 284158.55 + 24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13 + 25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.29 +Loop time of 8.56957 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 8.4853 (99.0166) +Neigh time (%) = 0.0746338 (0.870917) +Comm time (%) = 0.00469947 (0.054839) +Outpt time (%) = 0.00239658 (0.0279662) +Other time (%) = 0.00254083 (0.0296494) + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286819 ave 286819 max 286819 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286819 +Ave neighs/atom = 746.924 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.15Jan10.linux.4 b/examples/reax/log.reax.tatb.15Jan10.linux.4 new file mode 100644 index 0000000000..37135a99ce --- /dev/null +++ b/examples/reax/log.reax.tatb.15Jan10.linux.4 @@ -0,0 +1,77 @@ +LAMMPS (15 Jan 2010) +# REAX potential for TATB system +# this run is equivalent to GRASP testtatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 2 by 2 processor grid + 384 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp evdwl ecoul pe ke etotal press + +timestep 0.0625 + +dump 1 all atom 25 dump.reax.tatb +dump_modify 1 scale no +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 3.08409 Mbytes +Step Temp E_vdwl E_coul PotEng KinEng TotEng Press + 0 0 -42896.832 -2080.6292 -44977.461 0 -44977.461 350844.92 + 1 1.5362502 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29 + 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02 + 3 13.798172 -42912.254 -2080.9675 -44993.222 15.752687 -44977.469 356972.83 + 4 24.486472 -42924.199 -2081.2355 -45005.435 27.954986 -44977.48 361762.2 + 5 38.17262 -42939.494 -2081.5705 -45021.065 43.579781 -44977.485 367944.29 + 6 54.814793 -42958.09 -2081.9869 -45040.077 62.579322 -44977.498 375525.32 + 7 74.361855 -42980.094 -2082.4697 -45062.564 84.89523 -44977.668 384488.1 + 8 96.753116 -43005.107 -2083.0268 -45088.134 110.45822 -44977.676 394820.42 + 9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22 + 10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39 + 11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49 + 12 213.10176 -43134.679 -2086.015 -45220.694 243.28768 -44977.407 447323.76 + 13 248.35364 -43173.885 -2086.9472 -45260.832 283.533 -44977.299 461500.69 + 14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65 + 15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64 + 16 366.14805 -43305.244 -2090.1792 -45395.423 418.01302 -44977.41 493592.79 + 17 408.43184 -43352.353 -2091.4 -45443.753 466.28631 -44977.466 495609.05 + 18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64 + 19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76 + 20 537.15237 -43495.483 -2095.4688 -45590.952 613.24013 -44977.712 445393.41 + 21 578.07545 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92 + 22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.77 + 23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54 + 24 682.06338 -43654.313 -2101.7345 -45756.048 778.67783 -44977.37 211816.12 + 25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27 +Loop time of 4.40076 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 4.23042 (96.1294) +Neigh time (%) = 0.0155674 (0.353743) +Comm time (%) = 0.136804 (3.10864) +Outpt time (%) = 0.0154271 (0.350556) +Other time (%) = 0.00253874 (0.0576887) + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79731 ave 79731 max 79731 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 318924 +Ave neighs/atom = 830.531 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.7Jul09.linux.1 b/examples/reax/log.reax.tatb.7Jul09.linux.1 deleted file mode 100644 index 897457b6c8..0000000000 --- a/examples/reax/log.reax.tatb.7Jul09.linux.1 +++ /dev/null @@ -1,77 +0,0 @@ -LAMMPS (7 Jul 2009) -# REAX potential for TATB system -# this run is equivalent to GRASP testtatb - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 1 by 1 processor grid - 384 atoms - -pair_style reax 10.0 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 1 -thermo_style custom step temp evdwl ecoul pe ke etotal press - -timestep 0.0625 - -dump 1 all atom 25 dump.reax.tatb -dump_modify 1 scale no -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Memory usage per processor = 6.47708 Mbytes -Step Temp E_vdwl E_coul PotEng KinEng TotEng Press - 0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92 - 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29 - 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02 - 3 13.798172 -42912.254 -2080.972 -44993.226 15.752687 -44977.473 356972.83 - 4 24.486472 -42924.199 -2081.2291 -45005.429 27.954986 -44977.474 361762.21 - 5 38.17262 -42939.494 -2081.5702 -45021.064 43.579781 -44977.484 367944.3 - 6 54.814793 -42958.09 -2081.9826 -45040.073 62.579322 -44977.493 375525.26 - 7 74.361855 -42980.094 -2082.4709 -45062.565 84.89523 -44977.67 384488.13 - 8 96.753116 -43005.107 -2083.0283 -45088.136 110.45822 -44977.677 394820.43 - 9 121.91207 -43032.705 -2083.6628 -45116.368 139.18094 -44977.187 406680.23 - 10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39 - 11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.49 - 12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77 - 13 248.35364 -43173.885 -2086.9467 -45260.832 283.533 -44977.299 461500.69 - 14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65 - 15 325.13312 -43259.523 -2089.0298 -45348.553 371.18831 -44977.365 485994.64 - 16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.79 - 17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07 - 18 451.48082 -43400.279 -2092.6887 -45492.968 515.43319 -44977.535 489764.65 - 19 494.65084 -43448.29 -2094.0461 -45542.336 564.71825 -44977.617 473698.77 - 20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43 - 21 578.07545 -43540.818 -2096.9528 -45637.771 659.95998 -44977.811 403758.93 - 22 616.45506 -43583.188 -2098.4957 -45681.684 703.77607 -44977.908 349235.78 - 23 651.3754 -43621.54 -2100.0898 -45721.629 743.64289 -44977.987 284158.54 - 24 682.06338 -43654.313 -2101.7365 -45756.05 778.67782 -44977.372 211816.01 - 25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.28 -Loop time of 8.55995 on 1 procs for 25 steps with 384 atoms - -Pair time (%) = 8.47478 (99.005) -Neigh time (%) = 0.0753508 (0.880271) -Comm time (%) = 0.0046823 (0.0547001) -Outpt time (%) = 0.00254488 (0.0297301) -Other time (%) = 0.00259209 (0.0302816) - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286819 ave 286819 max 286819 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286819 -Ave neighs/atom = 746.924 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.7Jul09.linux.4 b/examples/reax/log.reax.tatb.7Jul09.linux.4 deleted file mode 100644 index 223c0f7ebb..0000000000 --- a/examples/reax/log.reax.tatb.7Jul09.linux.4 +++ /dev/null @@ -1,77 +0,0 @@ -LAMMPS (7 Jul 2009) -# REAX potential for TATB system -# this run is equivalent to GRASP testtatb - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 2 by 2 processor grid - 384 atoms - -pair_style reax 10.0 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 1 -thermo_style custom step temp evdwl ecoul pe ke etotal press - -timestep 0.0625 - -dump 1 all atom 25 dump.reax.tatb -dump_modify 1 scale no -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Memory usage per processor = 3.08409 Mbytes -Step Temp E_vdwl E_coul PotEng KinEng TotEng Press - 0 0 -42896.832 -2080.63 -44977.462 0 -44977.462 350844.92 - 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29 - 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02 - 3 13.798172 -42912.254 -2080.9747 -44993.229 15.752687 -44977.476 356972.84 - 4 24.486471 -42924.199 -2081.2367 -45005.436 27.954986 -44977.481 361762.2 - 5 38.17262 -42939.494 -2081.5706 -45021.065 43.579781 -44977.485 367944.29 - 6 54.814793 -42958.09 -2081.9856 -45040.076 62.579322 -44977.496 375525.32 - 7 74.361854 -42980.094 -2082.4699 -45062.564 84.895229 -44977.669 384488.1 - 8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42 - 9 121.91206 -43032.705 -2083.6625 -45116.368 139.18094 -44977.187 406680.22 - 10 149.75446 -43063.797 -2084.3733 -45148.17 170.96721 -44977.203 419448.39 - 11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49 - 12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77 - 13 248.35364 -43173.885 -2086.9471 -45260.832 283.533 -44977.299 461500.69 - 14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65 - 15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64 - 16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8 - 17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07 - 18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64 - 19 494.65084 -43448.29 -2094.0465 -45542.336 564.71825 -44977.618 473698.76 - 20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43 - 21 578.07544 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92 - 22 616.45505 -43583.188 -2098.4935 -45681.682 703.77607 -44977.906 349235.91 - 23 651.3754 -43621.54 -2100.09 -45721.63 743.64288 -44977.987 284158.52 - 24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.15 - 25 708.05182 -43682.322 -2103.4223 -45785.744 808.34754 -44977.397 138937.26 -Loop time of 4.44994 on 4 procs for 25 steps with 384 atoms - -Pair time (%) = 4.27994 (96.1796) -Neigh time (%) = 0.0157052 (0.352931) -Comm time (%) = 0.134869 (3.03081) -Outpt time (%) = 0.0168065 (0.37768) -Other time (%) = 0.00262457 (0.0589799) - -Nlocal: 96 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79731 ave 79731 max 79731 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 318924 -Ave neighs/atom = 830.531 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/rigid/log.rigid.7Jul09.linux.1 b/examples/rigid/log.rigid.15Jan10.linux.1 similarity index 95% rename from examples/rigid/log.rigid.7Jul09.linux.1 rename to examples/rigid/log.rigid.15Jan10.linux.1 index 661cd383f6..d1466e9113 100644 --- a/examples/rigid/log.rigid.7Jul09.linux.1 +++ b/examples/rigid/log.rigid.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Simple rigid body system units lj @@ -159,7 +159,7 @@ Step Temp E_pair E_mol TotEng Press 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663195 0 5269.4882 12.027009 3700 16738.602 -0.070934367 0 5269.4889 12.025288 - 3750 16737.731 0.20706556 0 5269.4927 12.061948 + 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 @@ -253,8 +253,8 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.0003969066 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646801 0 5269.5182 12.011643 + 8450 16738.473 -0.00039690661 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532814 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -274,24 +274,24 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652441 0 5269.5216 12.011692 + 9500 16738.481 -0.0003765244 0 5269.5216 12.011692 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191524 0 5269.5092 12.011013 9700 16735.041 1.0589895 0 5269.4979 12.062708 - 9750 16738.013 0.13550067 0 5269.5101 11.407245 - 9800 16738.512 -0.011620329 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270563 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984585 0 5269.5242 11.395084 + 9750 16738.013 0.13550073 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394973 + 9850 16738.489 -0.00067270555 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984581 0 5269.5242 11.395084 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.242874 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.245113 on 1 procs for 10000 steps with 81 atoms -Pair time (%) = 0.0153801 (6.33256) -Neigh time (%) = 0.0417671 (17.197) -Comm time (%) = 0.0170486 (7.01952) -Outpt time (%) = 0.0298922 (12.3077) -Other time (%) = 0.138786 (57.1432) +Pair time (%) = 0.0155518 (6.34475) +Neigh time (%) = 0.0417056 (17.0149) +Comm time (%) = 0.017818 (7.26929) +Outpt time (%) = 0.029613 (12.0814) +Other time (%) = 0.140424 (57.2897) Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/rigid/log.rigid.7Jul09.linux.4 b/examples/rigid/log.rigid.15Jan10.linux.4 similarity index 93% rename from examples/rigid/log.rigid.7Jul09.linux.4 rename to examples/rigid/log.rigid.15Jan10.linux.4 index 7ba6ef91ef..30dd34d9e5 100644 --- a/examples/rigid/log.rigid.7Jul09.linux.4 +++ b/examples/rigid/log.rigid.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # Simple rigid body system units lj @@ -136,7 +136,7 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722858e-05 0 5269.5046 14.510657 + 2600 16738.427 -7.972286e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 @@ -158,8 +158,8 @@ Step Temp E_pair E_mol TotEng Press 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663195 0 5269.4882 12.027009 - 3700 16738.602 -0.070934366 0 5269.4889 12.025288 - 3750 16737.731 0.20706556 0 5269.4927 12.061948 + 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 @@ -253,10 +253,10 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690659 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646801 0 5269.5182 12.011643 - 8550 16738.483 -0.0045307409 0 5269.5178 12.01162 - 8600 16738.474 -0.00076532815 0 5269.5189 12.011681 + 8450 16738.473 -0.00039690662 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 + 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 8700 16738.475 0 0 5269.5199 12.011715 8750 16738.475 0 0 5269.52 12.011732 @@ -274,24 +274,24 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652443 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156163 0 5269.5203 12.011611 - 9600 16738.549 -0.026814373 0 5269.5163 12.011415 - 9650 16738.765 -0.10191524 0 5269.5092 12.011013 - 9700 16735.041 1.0589901 0 5269.4979 12.062708 - 9750 16738.013 0.13550062 0 5269.5101 11.407245 + 9500 16738.481 -0.0003765244 0 5269.5216 12.011692 + 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 + 9600 16738.549 -0.026814371 0 5269.5163 12.011415 + 9650 16738.765 -0.10191523 0 5269.5092 12.011013 + 9700 16735.041 1.0589893 0 5269.4979 12.062708 + 9750 16738.013 0.13550079 0 5269.5101 11.407245 9800 16738.512 -0.011620328 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270547 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984583 0 5269.5242 11.395084 + 9850 16738.489 -0.00067270553 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984578 0 5269.5242 11.395084 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 3.77074 on 4 procs for 10000 steps with 81 atoms +Loop time of 3.76413 on 4 procs for 10000 steps with 81 atoms -Pair time (%) = 0.00814396 (0.215978) -Neigh time (%) = 0.017525 (0.464762) -Comm time (%) = 2.80206 (74.3106) -Outpt time (%) = 0.142776 (3.78643) -Other time (%) = 0.800234 (21.2222) +Pair time (%) = 0.00836694 (0.222281) +Neigh time (%) = 0.0187159 (0.497216) +Comm time (%) = 2.75211 (73.1141) +Outpt time (%) = 0.140274 (3.7266) +Other time (%) = 0.844661 (22.4398) Nlocal: 20.25 ave 38 max 3 min Histogram: 1 0 1 0 0 0 1 0 0 1 diff --git a/examples/rigid/log.rigid.poems.15Jan10.linux.1 b/examples/rigid/log.rigid.poems.15Jan10.linux.1 new file mode 100644 index 0000000000..610f5fe5a9 --- /dev/null +++ b/examples/rigid/log.rigid.poems.15Jan10.linux.1 @@ -0,0 +1,306 @@ +LAMMPS (15 Jan 2010) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.70328 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045742 + 850 17821.483 711.53827 0 3681.7854 7.4384279 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787982 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184716 + 1150 20849.582 206.01696 0 3680.9472 -0.86699128 + 1200 21815.003 45.317411 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.06408 + 1300 20780.781 217.3651 0 3680.8286 6.0538613 + 1350 20558.971 254.36486 0 3680.8601 -3.6773909 + 1400 21485.029 99.812878 0 3680.6511 -16.185476 + 1450 21771.107 52.15963 0 3680.6775 -2.4756665 + 1500 21520.949 93.503894 0 3680.3286 2.1023576 + 1550 21351.418 121.68135 0 3680.2511 5.515991 + 1600 20778.805 216.92184 0 3680.0559 15.089195 + 1650 21477.637 100.21861 0 3679.8247 -1.1045435 + 1700 18501.333 596.48019 0 3680.0357 -15.679753 + 1750 18563.639 587.34833 0 3681.2882 33.532275 + 1800 19110.179 494.82437 0 3679.8543 18.024066 + 1850 21364.184 119.23664 0 3679.9339 2.5290486 + 1900 20146.607 322.15196 0 3679.9197 5.7315448 + 1950 20692.671 231.25334 0 3680.0319 4.297781 + 2000 20943.905 189.11203 0 3679.7629 -22.644315 + 2050 19667.921 401.85257 0 3679.8394 3.6245116 + 2100 20280.245 299.79467 0 3679.8355 7.4805416 + 2150 19181.426 483.59356 0 3680.498 22.628517 + 2200 21300.763 130.60419 0 3680.7314 4.7084861 + 2250 20485.71 266.8445 0 3681.1294 -8.6528765 + 2300 18650.247 572.72596 0 3681.1005 -5.2588622 + 2350 21514.872 95.389358 0 3681.2014 -9.3766026 + 2400 21464.017 103.93919 0 3681.2753 -29.502923 + 2450 20104.665 331.50772 0 3682.2852 35.530505 + 2500 20768.699 220.94747 0 3682.3974 -12.382718 + 2550 20474.476 269.8309 0 3682.2435 -22.601282 + 2600 21462.922 105.12338 0 3682.2771 -10.137895 + 2650 20938.842 192.54497 0 3682.3519 4.976155 + 2700 18604.089 582.03799 0 3682.7195 21.990828 + 2750 21184.248 151.46203 0 3682.17 -8.6423554 + 2800 21525.385 94.582968 0 3682.1471 -6.4679832 + 2850 18614.698 579.55541 0 3682.005 16.879889 + 2900 20766.017 220.9412 0 3681.944 6.0675076 + 2950 20866.735 204.22266 0 3682.0118 5.5391341 + 3000 17825.523 711.72832 0 3682.6489 45.323056 + 3050 19727.886 394.01838 0 3681.9994 4.5396273 + 3100 20185.832 317.79283 0 3682.0982 10.108668 + 3150 21019.791 178.6322 0 3681.9308 10.003636 + 3200 21229.953 143.56002 0 3681.8855 -0.97434809 + 3250 20473.122 268.51787 0 3680.7049 12.55376 + 3300 18333.322 626.87453 0 3682.4283 15.355535 + 3350 21238.336 142.36604 0 3682.0886 2.0657689 + 3400 20490.484 267.03278 0 3682.1135 8.3788197 + 3450 21803.945 47.977663 0 3681.9685 -6.1929877 + 3500 21384.982 117.59875 0 3681.7624 -7.2450054 + 3550 20222.68 311.28304 0 3681.7296 -3.1364401 + 3600 20112.252 329.6107 0 3681.6527 -5.0793671 + 3650 20898.22 198.595 0 3681.6317 -3.775415 + 3700 20858.376 205.14765 0 3681.5437 -9.4089654 + 3750 20526.641 260.59348 0 3681.7004 5.4684308 + 3800 21837.985 42.007027 0 3681.6712 -1.7663833 + 3850 21335.494 125.67642 0 3681.5922 2.6761702 + 3900 21247.57 140.25459 0 3681.5162 2.1569887 + 3950 21245.295 140.54255 0 3681.4251 -7.2422669 + 4000 19821.285 377.16323 0 3680.7107 19.498099 + 4050 20562.418 254.40154 0 3681.4711 -0.79137705 + 4100 21660.173 71.484017 0 3681.5129 -2.3230116 + 4150 20877.277 201.73878 0 3681.285 -1.8378576 + 4200 20001.727 347.88922 0 3681.5103 8.3916263 + 4250 19702.902 397.65875 0 3681.4757 -1.9350489 + 4300 19454.252 439.11247 0 3681.4879 -1.9841374 + 4350 20692.117 232.81882 0 3681.505 -14.984472 + 4400 20922.502 194.60156 0 3681.6853 -11.095981 + 4450 20893.237 199.41826 0 3681.6244 2.1831997 + 4500 20993.824 182.65736 0 3681.628 3.7732572 + 4550 21455.967 105.74866 0 3681.7431 -7.4932348 + 4600 19614.5 412.18443 0 3681.2678 21.302681 + 4650 19008.999 510.90971 0 3679.0761 22.632779 + 4700 19224.389 477.66417 0 3681.7289 -6.8321263 + 4750 21613.384 79.409006 0 3681.6396 -19.859198 + 4800 19380.2 451.43705 0 3681.4704 -17.129364 + 4850 20993.765 182.59217 0 3681.553 1.4371711 + 4900 21655.482 72.513204 0 3681.7602 -2.5527408 + 4950 20839.282 208.00786 0 3681.2216 5.9621819 + 5000 17226.994 812.16817 0 3683.3338 28.814125 + 5050 21717.705 62.311486 0 3681.929 1.6956893 + 5100 20602.289 248.36863 0 3682.0835 4.1483126 + 5150 21797.82 49.19253 0 3682.1625 -3.4289865 + 5200 18298.414 632.25032 0 3681.986 -19.265493 + 5250 20248.158 308.20145 0 3682.8944 14.602762 + 5300 20972.698 186.36037 0 3681.8101 -8.6993727 + 5350 21102.468 164.56032 0 3681.6384 -7.0987424 + 5400 20129.504 326.77381 0 3681.6912 2.320202 + 5450 20566.266 253.87432 0 3681.5853 1.6926503 + 5500 19721.771 393.62796 0 3680.5898 12.133857 + 5550 21250.043 139.54862 0 3681.2225 6.9561993 + 5600 16967.617 852.54859 0 3680.4848 -25.517774 + 5650 19189.88 482.00564 0 3680.3189 -16.034814 + 5700 19890.322 365.71578 0 3680.7694 7.6081957 + 5750 21837.921 41.379798 0 3681.0334 -8.8104668 + 5800 19966.877 352.9918 0 3680.8046 -17.501443 + 5850 21340.404 124.32071 0 3681.0548 2.0852534 + 5900 19699.785 397.85488 0 3681.1524 -33.252713 + 5950 19951.875 355.96621 0 3681.2788 24.287127 + 6000 20299.079 297.91614 0 3681.0961 -7.690864 + 6050 20455.903 271.54434 0 3680.8615 -7.7191717 + 6100 18209.344 646.12398 0 3681.0147 4.2591925 + 6150 19003.116 513.93507 0 3681.1211 25.199363 + 6200 19092.196 499.31769 0 3681.3504 -7.2453763 + 6250 21493.607 99.104496 0 3681.3724 -9.6918574 + 6300 21398.382 114.90484 0 3681.3018 -9.5907179 + 6350 19536.848 425.1853 0 3681.3266 -0.075583281 + 6400 20187.06 316.55732 0 3681.0673 13.616466 + 6450 19039.844 508.39462 0 3681.7019 5.4465994 + 6500 21496.827 98.619361 0 3681.4239 -3.0009932 + 6550 20245.402 306.20084 0 3680.4345 -7.6269585 + 6600 19876.072 368.12715 0 3680.8058 -6.6413512 + 6650 19099.199 496.90345 0 3680.1033 -10.675835 + 6700 18634.236 575.67327 0 3681.3792 -4.23727 + 6750 20031.593 342.71234 0 3681.3112 3.3339764 + 6800 18030.421 677.12532 0 3682.1954 42.41686 + 6850 21231.916 143.11122 0 3681.7639 -1.8329912 + 6900 16242.679 974.55951 0 3681.6727 -11.846744 + 6950 20597.631 248.50119 0 3681.4397 -2.7964013 + 7000 21103.311 164.71254 0 3681.9311 -5.9226764 + 7050 21302.72 131.38471 0 3681.838 -4.768566 + 7100 20719.885 228.60537 0 3681.9196 -13.882147 + 7150 20630.971 243.69039 0 3682.1855 -9.4793803 + 7200 21221.373 145.54505 0 3682.4405 3.880351 + 7250 21463.605 105.36495 0 3682.6324 2.3885695 + 7300 20393.407 283.06008 0 3681.9612 -12.506527 + 7350 19276.396 470.18406 0 3682.9167 -15.721872 + 7400 19965.259 355.30365 0 3682.8468 -6.5093643 + 7450 21758.776 56.39313 0 3682.8558 -2.4087306 + 7500 18730.831 560.92042 0 3682.7256 12.265908 + 7550 16772.528 888.51267 0 3683.934 29.839598 + 7600 21291.135 133.67324 0 3682.1957 0.89792099 + 7650 21799.811 49.225918 0 3682.5278 -5.9719636 + 7700 19945.016 358.21938 0 3682.3888 8.7440045 + 7750 20384.65 284.74003 0 3682.1816 7.7373293 + 7800 19582.443 418.37792 0 3682.1185 -4.1644066 + 7850 14191.822 1319.5888 0 3684.8925 2.7800485 + 7900 18460.49 605.93446 0 3682.6828 7.5234716 + 7950 19597.324 416.77504 0 3682.9957 -6.2934294 + 8000 21379.527 119.57795 0 3682.8324 2.9945719 + 8050 20845.204 208.53073 0 3682.7315 11.803821 + 8100 20251.386 307.73452 0 3682.9655 15.843155 + 8150 21003.36 182.75246 0 3683.3125 -5.7997823 + 8200 21236.175 143.88659 0 3683.249 -14.554141 + 8250 21127.077 161.6893 0 3682.8688 -4.5927234 + 8300 20219.131 313.51628 0 3683.3715 14.242385 + 8350 20283.932 303.55207 0 3684.2074 -1.0993016 + 8400 14379.962 1293.7805 0 3690.4408 76.614411 + 8450 20300.189 301.17351 0 3684.5384 -2.4690083 + 8500 20579.084 254.12289 0 3683.9702 -20.149749 + 8550 21099.34 167.40895 0 3683.9655 -8.7010972 + 8600 20662.241 240.11903 0 3683.8258 -7.5491117 + 8650 17850.556 707.68966 0 3682.7823 5.191887 + 8700 21527.425 96.360941 0 3684.265 -4.4795025 + 8750 19108.88 499.55585 0 3684.3691 -25.029331 + 8800 20508.711 266.32471 0 3684.4432 -11.768125 + 8850 20772.896 222.58739 0 3684.7368 2.9908751 + 8900 20160.349 324.86092 0 3684.9191 1.3920937 + 8950 20625.281 247.14594 0 3684.6928 -10.340683 + 9000 19648.597 409.8598 0 3684.626 -6.9026217 + 9050 21138.794 161.58999 0 3684.7223 0.69075401 + 9100 19446.257 442.788 0 3683.8308 10.463021 + 9150 19856.946 374.97075 0 3684.4617 3.4489797 + 9200 21609.99 82.834331 0 3684.4994 -3.1512038 + 9250 21557.779 91.498069 0 3684.4612 -5.6782444 + 9300 19582.322 420.85016 0 3684.5705 4.8140283 + 9350 19640.93 410.65326 0 3684.1416 -8.6377626 + 9400 21499.59 101.02245 0 3684.2874 2.610297 + 9450 18667.988 572.86378 0 3684.1951 12.532751 + 9500 16798.714 883.82086 0 3683.6065 6.9797935 + 9550 21089.694 168.9538 0 3683.9028 -1.7183692 + 9600 18288.694 635.7684 0 3683.8841 29.450626 + 9650 20150.345 325.44073 0 3683.8316 -1.8201405 + 9700 21855.775 41.738359 0 3684.3675 -11.533088 + 9750 21588.199 86.347678 0 3684.3808 1.2334285 + 9800 20899.439 200.13257 0 3683.3724 2.7674597 + 9850 20833.4 212.12955 0 3684.3628 -17.341767 + 9900 18911.197 532.51433 0 3684.3806 4.5867368 + 9950 17823.874 713.96562 0 3684.6112 17.586616 + 10000 18547.184 593.7475 0 3684.9448 18.289264 +Loop time of 7.188 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.270555 (3.76398) +Neigh time (%) = 0.127232 (1.77006) +Comm time (%) = 0.0177963 (0.247583) +Outpt time (%) = 0.0308633 (0.429372) +Other time (%) = 6.74156 (93.789) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 78 ave 78 max 78 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1117 ave 1117 max 1117 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1117 +Ave neighs/atom = 13.7901 +Neighbor list builds = 991 +Dangerous builds = 927 diff --git a/examples/rigid/log.rigid.poems.15Jan10.linux.4 b/examples/rigid/log.rigid.poems.15Jan10.linux.4 new file mode 100644 index 0000000000..f8a1de917e --- /dev/null +++ b/examples/rigid/log.rigid.poems.15Jan10.linux.4 @@ -0,0 +1,306 @@ +LAMMPS (15 Jan 2010) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.66715 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384277 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699149 + 1200 21815.003 45.317414 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064078 + 1300 20780.781 217.36506 0 3680.8286 6.0538614 + 1350 20558.971 254.36483 0 3680.8601 -3.6773949 + 1400 21485.029 99.812918 0 3680.6511 -16.185473 + 1450 21771.107 52.159612 0 3680.6775 -2.4756672 + 1500 21520.948 93.503927 0 3680.3286 2.1023576 + 1550 21351.418 121.68136 0 3680.2511 5.5159944 + 1600 20778.805 216.92178 0 3680.0559 15.089189 + 1650 21477.638 100.21835 0 3679.8247 -1.104575 + 1700 18501.339 596.47914 0 3680.0357 -15.67968 + 1750 18563.643 587.34778 0 3681.2882 33.532208 + 1800 19110.185 494.82346 0 3679.8543 18.024046 + 1850 21364.19 119.23551 0 3679.9339 2.5291101 + 1900 20146.625 322.14891 0 3679.9197 5.7313338 + 1950 20692.673 231.25313 0 3680.0319 4.2977799 + 2000 20943.903 189.11247 0 3679.7629 -22.64511 + 2050 19668.052 401.8307 0 3679.8394 3.6251977 + 2100 20280.44 299.76202 0 3679.8353 7.4807951 + 2150 19181.861 483.52185 0 3680.4987 22.620622 + 2200 21300.172 130.70342 0 3680.7322 4.7102443 + 2250 20486.913 266.64442 0 3681.1299 -8.6458457 + 2300 18653.027 572.26391 0 3681.1018 -5.2635159 + 2350 21513.552 95.610092 0 3681.2021 -9.3625621 + 2400 21466.226 103.5721 0 3681.2765 -29.560111 + 2450 20100.224 332.25127 0 3682.2886 35.738713 + 2500 20764.495 221.65088 0 3682.4001 -12.466719 + 2550 20436.558 276.16697 0 3682.2599 -22.417896 + 2600 21466.421 104.54383 0 3682.2806 -10.079734 + 2650 20818.841 212.55486 0 3682.3617 5.1296424 + 2700 18566.09 588.30634 0 3682.6546 22.284023 + 2750 20785.598 217.95478 0 3682.2211 -8.0249122 + 2800 21039.895 175.54429 0 3682.1935 -7.0764191 + 2850 16833.765 876.81641 0 3682.4439 33.045984 + 2900 19316.915 462.65845 0 3682.1443 7.9387523 + 2950 20539.995 258.69676 0 3682.0292 2.0068501 + 3000 20618.521 245.74832 0 3682.1685 -0.17465964 + 3050 18676.2 569.7615 0 3682.4615 -6.5647966 + 3100 19275.207 469.35107 0 3681.8856 -2.0438241 + 3150 18546.545 590.9925 0 3682.0833 11.076497 + 3200 20537.777 259.07579 0 3682.0386 10.619919 + 3250 20457.361 272.79279 0 3682.353 -0.51808338 + 3300 19938.928 359.03731 0 3682.192 -4.3702356 + 3350 21653.021 73.366978 0 3682.2037 -0.64700807 + 3400 20502.085 264.91433 0 3681.9285 -9.0284947 + 3450 19964.063 354.66015 0 3682.0041 11.708182 + 3500 19749.771 389.98871 0 3681.6172 4.3404985 + 3550 20150.491 323.69184 0 3682.1071 -1.1274774 + 3600 21129.281 160.46162 0 3682.0085 -7.7325499 + 3650 21213.734 146.18403 0 3681.8063 -4.9238973 + 3700 21054.384 172.69517 0 3681.7591 2.9949051 + 3750 21130.694 159.46294 0 3681.2452 -4.5868816 + 3800 21388.933 117.05872 0 3681.881 -9.9552464 + 3850 21389.666 116.87246 0 3681.8167 -3.1666659 + 3900 19786.081 383.85693 0 3681.5371 -0.46202464 + 3950 20326.368 294.364 0 3682.092 10.249119 + 4000 21346.923 124.20853 0 3682.029 1.6690854 + 4050 21079.676 168.99963 0 3682.279 -9.4593928 + 4100 21363.847 121.88561 0 3682.5267 -3.4424161 + 4150 19183.8 484.96147 0 3682.2615 5.2890083 + 4200 20791.738 217.24966 0 3682.5393 1.6610313 + 4250 17934.932 693.16127 0 3682.3166 21.873883 + 4300 19100.574 498.18729 0 3681.6163 21.532237 + 4350 19413.018 446.7793 0 3682.2823 -4.2704314 + 4400 17789.211 718.33426 0 3683.2027 1.0379415 + 4450 20026.629 345.43781 0 3683.2093 4.4263168 + 4500 21214.613 147.74957 0 3683.5185 -10.125688 + 4550 17453.453 775.3037 0 3684.2125 19.510346 + 4600 21160.696 156.77399 0 3683.5566 -10.636755 + 4650 21050.559 175.09442 0 3683.5209 -19.428387 + 4700 21061.479 173.26537 0 3683.5119 -20.275579 + 4750 17355.204 790.87199 0 3683.4059 20.610078 + 4800 19915.606 364.53225 0 3683.7999 3.6606859 + 4850 19075.265 504.50956 0 3683.7203 8.2624176 + 4900 20398.346 284.20642 0 3683.9308 -17.640173 + 4950 21455.333 107.74714 0 3683.636 -1.4815448 + 5000 21803.806 49.676765 0 3683.6444 -1.9327346 + 5050 21270.151 138.50256 0 3683.5277 3.6741411 + 5100 21344.115 126.08528 0 3683.4379 3.8214176 + 5150 19851.636 374.97428 0 3683.5803 8.4959073 + 5200 21269.861 138.55429 0 3683.5311 -10.046801 + 5250 20122.191 329.4988 0 3683.1973 7.9973529 + 5300 20629.403 245.02266 0 3683.2566 11.224167 + 5350 17486.113 770.10951 0 3684.4617 19.232203 + 5400 20539.122 260.42053 0 3683.6075 5.724931 + 5450 21051.992 175.02291 0 3683.6882 -15.710252 + 5500 20572.816 254.78624 0 3683.5889 -16.748213 + 5550 21085.555 169.5693 0 3683.8284 -13.545513 + 5600 18645.009 576.79786 0 3684.2993 -7.359725 + 5650 17932.73 695.1821 0 3683.9704 18.841602 + 5700 19546.079 426.25178 0 3683.9315 -20.621489 + 5750 21575.582 88.089167 0 3684.0196 -5.2988961 + 5800 20032.517 345.33849 0 3684.0913 12.407223 + 5850 19069.621 505.21294 0 3683.483 10.367615 + 5900 20357.783 290.8963 0 3683.8602 11.460709 + 5950 18522.82 597.06926 0 3684.2059 1.862711 + 6000 19770.703 388.63596 0 3683.7531 -0.62125248 + 6050 20623.177 247.07831 0 3684.2744 9.4434999 + 6100 21371.961 122.34719 0 3684.3407 -4.5620096 + 6150 19718.833 397.95819 0 3684.4303 -4.6370712 + 6200 18974.167 522.06882 0 3684.43 -10.000411 + 6250 20513.505 265.51966 0 3684.4372 2.1426034 + 6300 18878.388 538.07714 0 3684.4752 -3.1510397 + 6350 19906.24 365.06588 0 3682.7725 17.634509 + 6400 19234.003 479.1683 0 3684.8354 -6.8421851 + 6450 19480.068 438.53752 0 3685.2155 -16.330551 + 6500 21488.068 103.90497 0 3685.2496 -1.1499613 + 6550 19704.115 401.37601 0 3685.3952 4.8407704 + 6600 16160.554 992.86664 0 3686.2924 39.944615 + 6650 18144.619 661.35803 0 3685.4612 -6.9898339 + 6700 20301.647 301.90959 0 3685.5174 -7.6049367 + 6750 18885.038 538.448 0 3685.9543 -3.076798 + 6800 19503.855 435.38872 0 3686.0313 -2.2485025 + 6850 19385.64 454.91989 0 3685.86 -0.0759232 + 6900 20856.736 209.45465 0 3685.5774 -8.1212742 + 6950 21716.629 66.118907 0 3685.5571 -9.1550128 + 7000 18468.583 608.57701 0 3686.6741 3.8034064 + 7050 17634.381 747.04592 0 3686.1094 -9.5418161 + 7100 17671.756 741.96232 0 3687.255 22.917025 + 7150 18939.806 529.7642 0 3686.3986 -1.7348736 + 7200 20103.862 334.46887 0 3685.1125 0.34212898 + 7250 20172.71 324.53739 0 3686.6557 0.28140655 + 7300 21392.036 120.70631 0 3686.0457 -15.765626 + 7350 16726.998 898.9567 0 3686.7896 0.43542251 + 7400 21373.039 124.30972 0 3686.4829 1.8080855 + 7450 18367.86 625.13687 0 3686.4468 15.850153 + 7500 21174.781 157.23552 0 3686.3656 -5.2377101 + 7550 21208.96 151.16226 0 3685.989 -3.5986807 + 7600 17765.788 724.95333 0 3685.918 3.3435356 + 7650 21479.236 106.00709 0 3685.8797 5.732363 + 7700 20405.328 285.33441 0 3686.2224 5.828716 + 7750 17449.335 778.04936 0 3686.2718 23.475442 + 7800 18030.088 680.18419 0 3685.1989 -4.4005429 + 7850 18570.223 591.01494 0 3686.0522 6.655923 + 7900 19743.667 395.73146 0 3686.3427 1.0995739 + 7950 17309.575 802.50065 0 3687.4298 -46.431929 + 8000 19672.052 405.90454 0 3684.5799 -5.457018 + 8050 19110.55 501.79127 0 3686.8829 5.6863626 + 8100 21119.314 165.69583 0 3685.5814 6.3942847 + 8150 20528.471 264.51363 0 3685.9254 1.8258403 + 8200 19553.161 427.00121 0 3685.8614 -2.1148285 + 8250 18892.698 537.91423 0 3686.6972 4.3847822 + 8300 21559.093 92.988331 0 3686.1706 -2.1441266 + 8350 20011.866 350.65095 0 3685.9619 1.2954833 + 8400 20784.827 222.10359 0 3686.2415 6.2853985 + 8450 21868.691 41.95956 0 3686.7413 -21.73077 + 8500 20400.247 288.08029 0 3688.1214 3.1558853 + 8550 21230.347 149.36743 0 3687.7586 -3.6975876 + 8600 20770.116 225.65263 0 3687.3387 3.7091985 + 8650 20453.778 280.33113 0 3689.2941 -7.6434625 + 8700 18802.607 553.564 0 3687.3318 20.945278 + 8750 21421.573 119.26157 0 3689.5238 -0.27999108 + 8800 17467.218 778.1177 0 3689.3207 6.9874055 + 8850 20064.486 345.29943 0 3689.3804 4.8733067 + 8900 20361.162 295.58384 0 3689.1108 -3.6494355 + 8950 19182.708 492.1496 0 3689.2676 -18.578745 + 9000 19614.169 420.49878 0 3689.5269 2.0109712 + 9050 20297.654 306.61685 0 3689.5592 -7.5845308 + 9100 17728.861 734.75303 0 3689.5631 6.992158 + 9150 19368.182 461.99664 0 3690.027 -1.3316402 + 9200 20124.551 335.66705 0 3689.7588 9.5476072 + 9250 20651.629 247.34676 0 3689.2849 1.8792858 + 9300 21089.973 174.47538 0 3689.4709 2.2075541 + 9350 21398.505 122.65289 0 3689.0704 1.065375 + 9400 19641.531 415.86361 0 3689.4521 8.7608941 + 9450 20178.988 326.61553 0 3689.7802 6.5896652 + 9500 21322.2 136.29143 0 3689.9915 -0.72654013 + 9550 20837.756 217.39769 0 3690.357 7.6997212 + 9600 20075.558 344.63892 0 3690.5652 10.473357 + 9650 21416.489 121.1964 0 3690.6112 -3.8331485 + 9700 21529.069 102.81269 0 3690.9908 -2.7482273 + 9750 21069.024 179.64368 0 3691.1476 -0.2994866 + 9800 20960.595 197.81453 0 3691.247 -7.1909854 + 9850 18883.265 543.68016 0 3690.891 -5.8186477 + 9900 20366.727 296.67851 0 3691.1331 -5.1227088 + 9950 21816.937 54.938291 0 3691.0944 -6.4660984 + 10000 21202.37 156.85546 0 3690.5838 -8.323298 +Loop time of 11.1337 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0890721 (0.800021) +Neigh time (%) = 0.0443236 (0.398102) +Comm time (%) = 3.04706 (27.3679) +Outpt time (%) = 0.1393 (1.25116) +Other time (%) = 7.81396 (70.1828) + +Nlocal: 20.25 ave 81 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 33.25 ave 82 max 0 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 219.5 ave 878 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 878 +Ave neighs/atom = 10.8395 +Neighbor list builds = 993 +Dangerous builds = 949 diff --git a/examples/rigid/log.rigid.poems.7Jul09.linux.1 b/examples/rigid/log.rigid.poems.7Jul09.linux.1 deleted file mode 100644 index ed75b69f89..0000000000 --- a/examples/rigid/log.rigid.poems.7Jul09.linux.1 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (7 Jul 2009) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.70328 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384277 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184717 - 1150 20849.582 206.01695 0 3680.9472 -0.86699149 - 1200 21815.003 45.317414 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064078 - 1300 20780.781 217.36507 0 3680.8286 6.0538616 - 1350 20558.971 254.36482 0 3680.8601 -3.6773953 - 1400 21485.029 99.812921 0 3680.6511 -16.185473 - 1450 21771.107 52.15961 0 3680.6775 -2.4756673 - 1500 21520.948 93.503926 0 3680.3286 2.1023577 - 1550 21351.418 121.68137 0 3680.2511 5.5159947 - 1600 20778.805 216.92177 0 3680.0559 15.089188 - 1650 21477.638 100.21836 0 3679.8247 -1.1045742 - 1700 18501.339 596.47916 0 3680.0357 -15.679679 - 1750 18563.642 587.34789 0 3681.2882 33.53221 - 1800 19110.185 494.8234 0 3679.8543 18.024047 - 1850 21364.191 119.23543 0 3679.9339 2.5291097 - 1900 20146.627 322.14858 0 3679.9197 5.7313185 - 1950 20692.672 231.25332 0 3680.0319 4.2977747 - 2000 20943.904 189.11229 0 3679.7629 -22.645118 - 2050 19668.058 401.8298 0 3679.8394 3.6251799 - 2100 20280.442 299.76157 0 3679.8353 7.4807895 - 2150 19181.854 483.52299 0 3680.4987 22.620535 - 2200 21300.162 130.70525 0 3680.7322 4.7102567 - 2250 20486.948 266.63856 0 3681.1299 -8.645617 - 2300 18653.145 572.24428 0 3681.1018 -5.2637694 - 2350 21513.521 95.615166 0 3681.2021 -9.3621252 - 2400 21466.273 103.56429 0 3681.2765 -29.561439 - 2450 20100.086 332.27439 0 3682.2887 35.745178 - 2500 20764.384 221.6694 0 3682.4001 -12.469215 - 2550 20435.636 276.32104 0 3682.2603 -22.41345 - 2600 21466.443 104.54014 0 3682.2807 -10.078462 - 2650 20813.884 213.38106 0 3682.3617 5.1419485 - 2700 18565.501 588.40046 0 3682.6507 22.275657 - 2750 20769.76 220.59385 0 3682.2204 -7.9304099 - 2800 21014.35 179.80288 0 3682.1946 -7.0714386 - 2850 16780.444 885.71086 0 3682.4515 33.327109 - 2900 19301.711 465.19486 0 3682.1466 7.9488604 - 2950 20512.279 263.32376 0 3682.037 2.2691755 - 3000 20616.386 246.10536 0 3682.1698 -0.87560484 - 3050 18546.175 591.46309 0 3682.4922 -3.563201 - 3100 18589.568 584.13363 0 3682.395 -1.4433707 - 3150 20313.633 296.70715 0 3682.3127 5.0252684 - 3200 19324.457 461.67431 0 3682.4171 -0.29955759 - 3250 21515.748 96.273451 0 3682.2314 0.46353372 - 3300 20101.661 331.90071 0 3682.1776 4.3088543 - 3350 18503.393 597.99615 0 3681.8949 1.5805082 - 3400 19244.218 474.12808 0 3681.4977 9.9736162 - 3450 20440.714 275.18246 0 3681.9682 7.5888252 - 3500 19184.658 485.02691 0 3682.4699 1.080181 - 3550 20811.39 213.54898 0 3682.1141 -8.7881254 - 3600 18282.078 635.00903 0 3682.022 -13.693383 - 3650 17410.555 780.2866 0 3682.0458 -3.1631566 - 3700 15750.477 1057.3064 0 3682.3859 45.727704 - 3750 19562.836 421.07779 0 3681.5505 0.00056675794 - 3800 18898.305 530.58368 0 3680.3011 -15.039302 - 3850 20669.98 235.8331 0 3680.8298 -16.034069 - 3900 19680.004 401.17798 0 3681.1787 6.3384156 - 3950 18711.084 562.3823 0 3680.8962 0.68109414 - 4000 21192.725 149.74067 0 3681.8615 -3.6868572 - 4050 17818.626 712.22624 0 3681.9972 -23.806685 - 4100 16574.851 919.48098 0 3681.9562 -3.3600075 - 4150 21214.106 146.18774 0 3681.8721 2.7822122 - 4200 19709.923 397.26964 0 3682.2568 23.638764 - 4250 20988.614 184.16183 0 3682.2641 5.6467392 - 4300 21077.245 169.45414 0 3682.3284 -3.2759267 - 4350 18277.342 636.18259 0 3682.4062 1.1352386 - 4400 18488.177 600.07191 0 3681.4347 2.5369004 - 4450 19815.536 379.47225 0 3682.0615 -7.589101 - 4500 20535.901 259.16275 0 3681.8129 -1.1505361 - 4550 19480.188 435.47431 0 3682.1723 10.418166 - 4600 20163.968 321.1522 0 3681.8135 3.5491588 - 4650 21245.344 140.74399 0 3681.6346 -9.0022793 - 4700 19839.13 375.18705 0 3681.7087 6.9271776 - 4750 18390.547 616.78565 0 3681.8769 1.2873012 - 4800 19461.935 438.17504 0 3681.8308 -0.24779292 - 4850 18580.433 583.20736 0 3679.9462 10.15968 - 4900 21197.138 148.91446 0 3681.7708 1.4637295 - 4950 20624.65 244.13833 0 3681.5799 2.016093 - 5000 16136.434 992.86482 0 3682.2705 33.241782 - 5050 19460.401 437.60007 0 3681.0003 -25.703635 - 5100 20564.687 252.20769 0 3679.6556 6.2923966 - 5150 18775.592 551.99046 0 3681.2559 -19.910467 - 5200 17221.891 808.29471 0 3678.6098 -13.507697 - 5250 16826.206 876.56509 0 3680.9328 3.4329372 - 5300 20268.599 301.83666 0 3679.9366 13.804455 - 5350 20793.551 215.4013 0 3680.9931 4.6113121 - 5400 20835.003 208.24189 0 3680.7425 6.769571 - 5450 21231.898 142.36703 0 3681.0167 -9.1840288 - 5500 21770.447 52.883524 0 3681.2913 -15.581402 - 5550 20640.647 241.05037 0 3681.1582 7.1067478 - 5600 20334.25 292.48318 0 3681.5249 12.383931 - 5650 21918.294 28.527054 0 3681.5761 -11.715275 - 5700 19864.155 370.63971 0 3681.3321 -5.2498493 - 5750 19557.161 421.88326 0 3681.4101 10.266535 - 5800 21269.731 136.5163 0 3681.4715 -10.278869 - 5850 21217.567 144.87176 0 3681.133 -0.80004201 - 5900 20918.58 195.24343 0 3681.6734 -8.150687 - 5950 21562.393 87.966931 0 3681.6991 -7.0807503 - 6000 21737.026 58.960399 0 3681.798 0.35986633 - 6050 17665.146 736.87753 0 3681.0686 5.2353386 - 6100 21598.518 82.139112 0 3681.8921 -1.2295188 - 6150 18494 598.69844 0 3681.0318 -0.20557276 - 6200 21389.01 117.09447 0 3681.9295 -3.924552 - 6250 16832.48 875.20604 0 3680.6194 9.2758218 - 6300 20843.101 207.89957 0 3681.7497 -19.64557 - 6350 21327.871 127.43496 0 3682.0802 4.7716132 - 6400 21608.557 80.648525 0 3682.0746 -4.5491082 - 6450 21032.73 176.63135 0 3682.0864 3.6489024 - 6500 20344.987 290.8943 0 3681.7254 9.8516499 - 6550 19678.626 402.78527 0 3682.5563 -1.8297694 - 6600 17295.165 800.41146 0 3682.9389 3.6350738 - 6650 20548.144 257.97873 0 3682.6693 -42.05301 - 6700 21960.005 22.701541 0 3682.7024 -0.95498029 - 6750 21729.937 61.096002 0 3682.7522 4.8631652 - 6800 18818.035 546.40671 0 3682.7459 21.54246 - 6850 21180.871 152.66411 0 3682.8092 0.94209582 - 6900 21017.832 180.10147 0 3683.0734 -4.8512515 - 6950 20249.329 308.2243 0 3683.1124 -2.6970441 - 7000 16804.378 881.69654 0 3682.4261 1.8674304 - 7050 20279.639 302.9926 0 3682.9324 2.2882089 - 7100 21600.318 82.43581 0 3682.4888 -0.71486428 - 7150 16021.959 1012.5955 0 3682.9219 56.58285 - 7200 21585.896 84.669721 0 3682.319 1.060683 - 7250 21866.085 38.36431 0 3682.7118 -20.485419 - 7300 21718.518 62.967065 0 3682.7201 -15.805437 - 7350 18342.257 626.05933 0 3683.1022 -3.043995 - 7400 17585.563 752.4367 0 3683.3638 -15.498606 - 7450 14528.846 1262.5094 0 3683.9838 21.254966 - 7500 15820.666 1048.1264 0 3684.904 25.125876 - 7550 17630.095 744.07477 0 3682.4239 39.589015 - 7600 19755.97 390.01252 0 3682.6742 9.5527462 - 7650 21458.765 106.39492 0 3682.8557 -9.936815 - 7700 20195.194 317.14575 0 3683.0115 4.7293356 - 7750 18732.191 560.63272 0 3682.6646 29.587235 - 7800 19116.166 496.9194 0 3682.9471 8.01901 - 7850 20280.124 302.81132 0 3682.8321 -11.043326 - 7900 21584.811 85.465061 0 3682.9335 -20.236362 - 7950 19984.439 352.33839 0 3683.0782 -1.5496264 - 8000 18125.139 661.57474 0 3682.4312 -4.8267022 - 8050 19855.454 373.83997 0 3683.0824 -22.955733 - 8100 20400.376 282.70579 0 3682.7684 2.0217495 - 8150 20845.356 208.15672 0 3682.3827 -4.1597311 - 8200 20205.92 314.8131 0 3682.4664 -5.9347186 - 8250 18738.9 560.91355 0 3684.0635 2.0453533 - 8300 18607.944 580.69362 0 3682.0176 8.2163881 - 8350 16196.778 985.05148 0 3684.5144 8.3636546 - 8400 17585.741 752.82214 0 3683.779 -19.614442 - 8450 19511.86 430.32203 0 3682.2986 5.0608865 - 8500 20344.705 291.77489 0 3682.559 8.8918697 - 8550 19569.705 421.04089 0 3682.6585 8.4785194 - 8600 20289.223 300.95145 0 3682.4886 -3.9742259 - 8650 20379.787 286.55509 0 3683.1863 2.4827334 - 8700 21154.115 157.61851 0 3683.3043 -16.912866 - 8750 21472.217 104.41783 0 3683.1206 -21.300046 - 8800 21760.162 55.671759 0 3682.3654 -0.75786283 - 8850 20692.844 232.77873 0 3681.5861 6.3078965 - 8900 20153.783 322.18497 0 3681.1488 8.7099041 - 8950 19227.235 476.49095 0 3681.0302 7.8953617 - 9000 20017.406 344.69787 0 3680.9322 4.6812502 - 9050 21920.802 27.552335 0 3681.0194 -10.804625 - 9100 15935.584 1026.2618 0 3682.1926 22.793783 - 9150 21442.198 106.89206 0 3680.5917 -11.609027 - 9200 19035.95 507.80063 0 3680.459 -4.9227937 - 9250 20697.672 230.59419 0 3680.2062 -15.921697 - 9300 19859.816 369.18531 0 3679.1546 13.040337 - 9350 21181.669 149.7683 0 3680.0465 -15.76144 - 9400 20944.752 188.76152 0 3679.5535 -2.2751162 - 9450 20241.642 305.75441 0 3679.3615 4.6023616 - 9500 17745.73 721.6338 0 3679.2554 5.0753949 - 9550 18246.781 638.2829 0 3679.413 1.0522421 - 9600 20638.149 239.65443 0 3679.3459 4.3928288 - 9650 18215.957 643.21932 0 3679.2121 24.221766 - 9700 20328.363 290.95626 0 3679.0168 -0.15311046 - 9750 20900.251 195.40818 0 3678.7834 -7.254656 - 9800 20740.739 221.81279 0 3678.6027 -0.25607258 - 9850 21538.915 88.737884 0 3678.5571 1.9528485 - 9900 19690.077 396.95803 0 3678.6375 1.6169288 - 9950 20574.352 249.26902 0 3678.3277 5.9594646 - 10000 20861.51 201.85286 0 3678.7712 -0.64028741 -Loop time of 7.25454 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.282433 (3.89319) -Neigh time (%) = 0.125768 (1.73364) -Comm time (%) = 0.0171874 (0.236919) -Outpt time (%) = 0.0308504 (0.425257) -Other time (%) = 6.7983 (93.711) - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 72 ave 72 max 72 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1038 ave 1038 max 1038 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1038 -Ave neighs/atom = 12.8148 -Neighbor list builds = 991 -Dangerous builds = 926 diff --git a/examples/rigid/log.rigid.poems.7Jul09.linux.4 b/examples/rigid/log.rigid.poems.7Jul09.linux.4 deleted file mode 100644 index 3df2fec8f6..0000000000 --- a/examples/rigid/log.rigid.poems.7Jul09.linux.4 +++ /dev/null @@ -1,306 +0,0 @@ -LAMMPS (7 Jul 2009) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.66715 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384277 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184717 - 1150 20849.582 206.01695 0 3680.9472 -0.86699147 - 1200 21815.003 45.317414 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064078 - 1300 20780.781 217.36507 0 3680.8286 6.0538616 - 1350 20558.971 254.36483 0 3680.8601 -3.6773951 - 1400 21485.029 99.812918 0 3680.6511 -16.185473 - 1450 21771.107 52.15961 0 3680.6775 -2.4756673 - 1500 21520.948 93.503924 0 3680.3286 2.1023577 - 1550 21351.418 121.68137 0 3680.2511 5.5159946 - 1600 20778.805 216.92178 0 3680.0559 15.089188 - 1650 21477.638 100.21838 0 3679.8247 -1.1045721 - 1700 18501.339 596.47923 0 3680.0357 -15.679684 - 1750 18563.642 587.34794 0 3681.2882 33.532214 - 1800 19110.185 494.82345 0 3679.8543 18.024048 - 1850 21364.191 119.23549 0 3679.9339 2.5291055 - 1900 20146.626 322.14873 0 3679.9197 5.7313299 - 1950 20692.671 231.25337 0 3680.0319 4.2977739 - 2000 20943.904 189.11223 0 3679.7629 -22.645065 - 2050 19668.05 401.83114 0 3679.8394 3.6251299 - 2100 20280.429 299.76377 0 3679.8353 7.4807724 - 2150 19181.824 483.52803 0 3680.4987 22.621058 - 2200 21300.2 130.69877 0 3680.7321 4.7101388 - 2250 20486.872 266.65126 0 3681.1298 -8.64606 - 2300 18652.975 572.27254 0 3681.1017 -5.2634974 - 2350 21513.607 95.600862 0 3681.202 -9.3630049 - 2400 21466.13 103.58801 0 3681.2764 -29.557768 - 2450 20100.368 332.22709 0 3682.2885 35.732014 - 2500 20764.657 221.62387 0 3682.4 -12.463862 - 2550 20438.076 275.91333 0 3682.2592 -22.425852 - 2600 21466.132 104.59173 0 3682.2805 -10.082268 - 2650 20822.428 211.95671 0 3682.3614 5.127481 - 2700 18565.278 588.44551 0 3682.6584 22.293432 - 2750 20797.862 215.91059 0 3682.2209 -8.1063144 - 2800 21059.469 172.28051 0 3682.1921 -7.0844003 - 2850 16872.586 870.34211 0 3682.4398 32.849964 - 2900 19328.831 460.66814 0 3682.1399 7.9281931 - 2950 20586.345 250.96712 0 3682.0246 1.7396391 - 3000 20611.491 246.91122 0 3682.1598 0.15773191 - 3050 18708.556 564.3119 0 3682.4045 -8.7956783 - 3100 19495.833 432.52761 0 3681.8332 -2.1653832 - 3150 19519.49 428.89092 0 3682.1393 4.0100548 - 3200 20944.893 191.20605 0 3682.0216 11.871543 - 3250 21146.02 157.83687 0 3682.1735 -4.7375853 - 3300 20265.669 304.00917 0 3681.6207 -17.157191 - 3350 21869.083 37.329716 0 3682.1769 1.4108575 - 3400 21255.354 139.32181 0 3681.8809 1.2422306 - 3450 20561.221 254.99337 0 3681.8635 -2.7886134 - 3500 19336.164 459.33327 0 3682.0272 -9.8731549 - 3550 18542.312 591.07728 0 3681.4627 15.77161 - 3600 18730.537 560.14948 0 3681.9057 10.217264 - 3650 20873.396 203.06221 0 3681.9616 -28.564248 - 3700 21436.606 109.16145 0 3681.9292 -21.061612 - 3750 18675.966 569.02439 0 3681.6855 11.64657 - 3800 20436.375 275.84131 0 3681.9038 -5.9290461 - 3850 18328.137 628.10932 0 3682.7989 14.246278 - 3900 19024.623 511.1793 0 3681.9498 14.007294 - 3950 19466.443 437.78895 0 3682.1961 12.682242 - 4000 21202.262 148.49308 0 3682.2035 0.47453452 - 4050 21732.696 60.300584 0 3682.4166 3.5393138 - 4100 21261.101 138.98135 0 3682.4981 -2.3688202 - 4150 21039.305 176.06896 0 3682.6198 -7.3850759 - 4200 20861.193 205.8717 0 3682.7372 -5.9549501 - 4250 20727.806 227.85881 0 3682.4931 -4.9378024 - 4300 21240.72 142.99909 0 3683.1191 6.0140859 - 4350 20278.96 303.68016 0 3683.5068 18.008787 - 4400 21571.464 89.217978 0 3684.462 -8.2541517 - 4450 20945.879 194.34119 0 3685.3211 -10.755909 - 4500 19357.576 459.20233 0 3685.4651 -1.1662243 - 4550 20070.673 340.02546 0 3685.1377 8.1832489 - 4600 18365.334 624.41217 0 3685.3011 11.456111 - 4650 21054.585 175.93533 0 3685.0329 4.0987465 - 4700 20453.567 274.95682 0 3683.8846 18.963024 - 4750 21099.159 168.60809 0 3685.1346 -11.855465 - 4800 21158.189 159.18204 0 3685.5469 -17.31802 - 4850 18094.578 669.72236 0 3685.4853 40.180964 - 4900 20034.808 346.31522 0 3685.45 4.1804507 - 4950 18429.609 611.87316 0 3683.4747 -8.6927733 - 5000 17101.392 834.83641 0 3685.0685 29.261971 - 5050 19972.453 356.73256 0 3685.4746 -23.478596 - 5100 20409.248 283.96903 0 3685.5103 -15.62688 - 5150 18619.464 582.41194 0 3685.656 27.596644 - 5200 21091.026 170.5616 0 3685.7327 -2.1985242 - 5250 19646.432 411.12533 0 3685.5307 5.3421684 - 5300 16532.264 929.93501 0 3685.3123 3.6084684 - 5350 18936.014 529.38477 0 3685.3872 5.7677833 - 5400 19076.138 505.98075 0 3685.337 -3.5638094 - 5450 18054.685 676.72364 0 3685.8378 -21.232447 - 5500 19888.218 369.90928 0 3684.6123 -7.2785968 - 5550 19490.999 436.65981 0 3685.1597 7.9038749 - 5600 19100.952 502.38941 0 3685.8814 14.985758 - 5650 21651.913 76.978971 0 3685.6312 -1.0194868 - 5700 21567.956 90.782103 0 3685.4415 -4.4649746 - 5750 20856.197 208.52372 0 3684.5565 4.8535252 - 5800 19843.284 377.984 0 3685.198 12.062532 - 5850 21790.829 54.281667 0 3686.0866 -3.2023915 - 5900 18902.646 535.37059 0 3685.8116 10.894118 - 5950 21829.087 48.387859 0 3686.5691 2.2039614 - 6000 21245.256 145.52299 0 3686.399 6.2974108 - 6050 21751.287 61.184407 0 3686.3988 -0.1980726 - 6100 19043.424 513.07185 0 3686.9759 9.8533553 - 6150 21901.252 36.150127 0 3686.3587 -7.0300867 - 6200 20949.233 194.29786 0 3685.8366 8.4342445 - 6250 20899.339 202.11234 0 3685.3354 -2.5050622 - 6300 21319.283 132.94251 0 3686.1564 -1.6810321 - 6350 21831.692 48.011342 0 3686.6267 -2.4722049 - 6400 21456.882 110.75974 0 3686.9068 -3.5310241 - 6450 21270.92 141.72151 0 3686.8749 -43.058347 - 6500 20362.334 292.29277 0 3686.0151 -4.4931124 - 6550 18532.916 596.57491 0 3685.3942 3.980097 - 6600 19297.139 470.28434 0 3686.4742 -2.9651136 - 6650 17192.426 820.51306 0 3685.9173 -12.722339 - 6700 20048.902 344.57156 0 3686.0552 5.4710406 - 6750 19514.781 433.21286 0 3685.6764 -2.1603719 - 6800 16180.331 990.63515 0 3687.357 39.735611 - 6850 19840.599 379.89398 0 3686.6604 2.2347728 - 6900 19953.112 361.20748 0 3686.7261 -0.46915334 - 6950 19137.537 497.33803 0 3686.9276 -1.4982013 - 7000 20429.395 281.81167 0 3686.7108 3.4039582 - 7050 20467.147 275.61561 0 3686.8067 2.9208489 - 7100 19080.701 505.64774 0 3685.7645 12.174506 - 7150 18840.308 545.83721 0 3685.8886 -6.6402164 - 7200 21125.322 165.63742 0 3686.5244 -12.447263 - 7250 21920.551 33.452671 0 3686.8779 -10.072614 - 7300 21189.411 155.39429 0 3686.9628 -4.8676358 - 7350 21124.285 166.49631 0 3687.2104 4.2436664 - 7400 20355.482 294.78497 0 3687.3653 4.6061221 - 7450 21093.692 171.68559 0 3687.301 6.0558915 - 7500 20270.87 308.63445 0 3687.1128 6.2719486 - 7550 19433.602 448.40677 0 3687.3404 -5.6016357 - 7600 20240.238 312.79173 0 3686.1647 -3.0011467 - 7650 19792.109 387.119 0 3685.8039 -10.580457 - 7700 14157.419 1328.0907 0 3687.6605 32.611071 - 7750 17338.754 796.44034 0 3686.2326 0.86175706 - 7800 19338.946 460.75469 0 3683.9123 -1.447495 - 7850 16030.091 1014.9705 0 3686.6524 14.019933 - 7900 19628.33 415.39423 0 3686.7825 20.701791 - 7950 18150.717 661.47911 0 3686.5986 -32.476748 - 8000 19007.599 520.08749 0 3688.0206 -28.168071 - 8050 17980.675 690.25759 0 3687.0368 4.4511504 - 8100 17755.592 727.97864 0 3687.244 14.484039 - 8150 19719.036 401.12252 0 3687.6285 10.139703 - 8200 20206.271 319.78443 0 3687.4963 2.6525333 - 8250 19142.437 497.06826 0 3687.4744 -6.9317419 - 8300 20331.241 299.00742 0 3687.5477 -0.95816396 - 8350 20774.563 225.32684 0 3687.754 4.8719815 - 8400 19985.962 356.99081 0 3687.9846 4.8325753 - 8450 20275.354 308.64721 0 3687.8729 -7.8397818 - 8500 21079.156 174.56708 0 3687.7598 -13.823972 - 8550 20709.01 236.36299 0 3687.8647 0.40092021 - 8600 19170.162 492.90906 0 3687.9361 -11.472935 - 8650 21372.968 125.61953 0 3687.7809 -10.410552 - 8700 18221.303 651.84494 0 3688.7287 8.2187226 - 8750 20642.357 247.40387 0 3687.7968 0.7210003 - 8800 16335.403 966.18976 0 3688.757 39.333007 - 8850 19371.075 459.85041 0 3688.3628 -3.8523819 - 8900 17301.339 805.68567 0 3689.2422 28.65235 - 8950 20681.779 241.47417 0 3688.4373 -4.118774 - 9000 20254.54 312.02857 0 3687.7852 -12.844695 - 9050 20345.188 297.61274 0 3688.4773 6.0688854 - 9100 21395.82 122.55534 0 3688.5253 -2.9714765 - 9150 20547.045 264.03422 0 3688.5417 7.9840299 - 9200 20458.955 278.89113 0 3688.717 -7.3675154 - 9250 21553.459 96.718566 0 3688.9617 -16.511845 - 9300 21791.079 57.139424 0 3688.9859 -9.7252419 - 9350 18105.817 667.20174 0 3684.8379 8.34612 - 9400 20716.075 235.60875 0 3688.2879 -3.6694637 - 9450 17323.793 800.75759 0 3688.0564 23.727483 - 9500 21699.072 71.60915 0 3688.1212 -20.010116 - 9550 20623.869 250.24107 0 3687.5526 -16.868229 - 9600 20926.325 199.40734 0 3687.1282 -7.6363545 - 9650 17859.603 709.98104 0 3686.5816 36.736527 - 9700 20198.022 319.33287 0 3685.6698 6.8254744 - 9750 20153.898 325.80574 0 3684.7887 -1.3328209 - 9800 17873.089 707.74921 0 3686.5973 45.940695 - 9850 20133.06 330.29907 0 3685.809 -10.579343 - 9900 20831.124 213.97543 0 3685.8294 -23.250883 - 9950 20257.767 308.71666 0 3685.0111 -9.1959081 - 10000 21123.35 164.53453 0 3685.0929 2.4217121 -Loop time of 11.2447 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.085096 (0.756763) -Neigh time (%) = 0.043507 (0.38691) -Comm time (%) = 3.1009 (27.5765) -Outpt time (%) = 0.141505 (1.25841) -Other time (%) = 7.87373 (70.0215) - -Nlocal: 20.25 ave 72 max 0 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -Nghost: 26.75 ave 67 max 1 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 211.75 ave 845 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 847 -Ave neighs/atom = 10.4568 -Neighbor list builds = 990 -Dangerous builds = 919 diff --git a/examples/rigid/log.rigid.poems2.15Jan10.linux.1 b/examples/rigid/log.rigid.poems2.15Jan10.linux.1 new file mode 100644 index 0000000000..b08efb04e5 --- /dev/null +++ b/examples/rigid/log.rigid.poems2.15Jan10.linux.1 @@ -0,0 +1,307 @@ +LAMMPS (15 Jan 2010) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 2.04938 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47584 0 3765.6103 -17.923459 + 1500 19223.688 204.15173 0 3764.0939 -1.6134534 + 1550 18147.996 404.12676 0 3764.8668 8.4194776 + 1600 18615.043 317.42467 0 3764.6548 -2.3288947 + 1650 20120.654 38.887921 0 3764.935 -8.7620259 + 1700 19450.907 162.98278 0 3765.0025 2.3254718 + 1750 19374.632 177.37959 0 3765.2744 8.9328776 + 1800 19424.403 167.93969 0 3765.0514 0.081232232 + 1850 17936.282 442.83623 0 3764.3699 6.6009737 + 1900 19982.596 64.406129 0 3764.8868 -2.9529968 + 1950 16215.905 761.90308 0 3764.8484 13.994456 + 2000 18584.405 322.12356 0 3763.68 7.1654465 + 2050 20107.966 41.025689 0 3764.723 -0.3109207 + 2100 20002.34 60.591766 0 3764.7288 -6.7919629 + 2150 16949.684 626.61057 0 3765.441 3.50921 + 2200 20010.952 58.808396 0 3764.5403 -10.862217 + 2250 18982.73 247.00887 0 3762.3292 -0.53802912 + 2300 18401.323 354.87512 0 3762.5275 1.0919874 + 2350 19390.515 172.94324 0 3763.7793 -3.3525512 + 2400 16081.222 786.31039 0 3764.3145 -16.199245 + 2450 18870.568 268.72092 0 3763.2706 11.195038 + 2500 19687.994 117.63698 0 3763.5619 4.3852626 + 2550 18871.483 268.66493 0 3763.3839 -5.6600101 + 2600 17018.297 611.90306 0 3763.4396 6.3152058 + 2650 18760.708 289.68239 0 3763.8876 2.4039789 + 2700 19739.989 107.65803 0 3763.2116 -0.31853962 + 2750 19515.983 149.3655 0 3763.4365 -1.6236507 + 2800 18365.677 361.17811 0 3762.2293 21.660179 + 2850 18522.601 332.89006 0 3763.0013 4.1070628 + 2900 20135.438 34.442137 0 3763.227 0.80782132 + 2950 15514.998 889.19732 0 3762.345 14.418833 + 3000 17742.403 477.92539 0 3763.5556 14.066893 + 3050 18467.5 343.41864 0 3763.3261 10.062832 + 3100 18389.58 357.38785 0 3762.8657 -5.3776 + 3150 19716.388 112.3417 0 3763.5246 -12.562638 + 3200 18619.951 315.02364 0 3763.1628 -8.5642116 + 3250 19523.995 147.8843 0 3763.439 -1.2570893 + 3300 18728.25 295.00401 0 3763.1984 8.1059072 + 3350 19123.876 221.9981 0 3763.4567 7.6158971 + 3400 16612.528 686.94456 0 3763.3387 31.625267 + 3450 19815.656 93.638078 0 3763.204 4.417997 + 3500 17812.947 464.78603 0 3763.4799 7.963089 + 3550 19990.954 61.147914 0 3763.1764 -2.932495 + 3600 18317.131 371.21343 0 3763.2748 -7.8914888 + 3650 17286.506 561.77317 0 3762.978 -9.5744382 + 3700 20195.973 23.079947 0 3763.075 2.2308219 + 3750 19477.069 156.18265 0 3763.0472 3.8662256 + 3800 19437.071 163.60307 0 3763.0607 -1.6260577 + 3850 18114.139 408.74565 0 3763.2158 5.7534248 + 3900 17780.606 470.00221 0 3762.707 0.27278357 + 3950 19083.235 229.14527 0 3763.0776 -0.38459972 + 4000 17332.613 553.04419 0 3762.7873 7.2572705 + 4050 17838.164 459.24282 0 3762.6066 9.4618629 + 4100 19748.485 106.23228 0 3763.3592 -1.3227304 + 4150 18669.871 305.64498 0 3763.0285 9.8707128 + 4200 18286.454 376.60394 0 3762.9843 -1.1603243 + 4250 19667.499 121.24974 0 3763.3792 -2.356893 + 4300 18346.803 365.73258 0 3763.2887 12.963333 + 4350 18127.031 406.79738 0 3763.6551 16.067507 + 4400 18834.985 275.62909 0 3763.5892 -2.2201972 + 4450 19394.942 171.74025 0 3763.3962 -2.9926549 + 4500 19387.402 172.96984 0 3763.2295 -17.760204 + 4550 19274.201 194.05561 0 3763.3521 -1.0363385 + 4600 19283.152 192.46853 0 3763.4226 3.9126193 + 4650 16064.04 788.88544 0 3763.7077 17.631736 + 4700 17655.378 494.16275 0 3763.6772 8.9581192 + 4750 19812.326 94.29737 0 3763.2466 -3.4986305 + 4800 19721.731 110.93943 0 3763.1117 0.12938293 + 4850 18713.963 296.88251 0 3762.4313 -11.010689 + 4900 19020.921 240.57307 0 3762.9659 3.393091 + 4950 19948.521 69.07475 0 3763.2453 1.3859474 + 5000 19551.63 142.38764 0 3763.0598 0.11442397 + 5050 19137.743 219.1077 0 3763.1342 5.9176796 + 5100 18773.818 286.31925 0 3762.9522 -0.2373361 + 5150 18099.811 411.39663 0 3763.2134 8.6375975 + 5200 17846.906 457.88743 0 3762.87 -2.0505393 + 5250 19944.306 69.748442 0 3763.1385 -6.9425408 + 5300 19450.522 161.10582 0 3763.0542 7.2143045 + 5350 19390.015 172.36569 0 3763.1093 10.157015 + 5400 19470.97 157.37434 0 3763.1095 3.5799655 + 5450 19479.316 155.84099 0 3763.1218 1.1740089 + 5500 19375.652 174.93674 0 3763.0204 1.1717113 + 5550 19734.894 108.45566 0 3763.0656 3.1034224 + 5600 19844.39 88.085033 0 3762.972 -2.0205014 + 5650 19857.987 85.311039 0 3762.7161 -4.9320081 + 5700 18581.86 321.57045 0 3762.6556 -5.6155794 + 5750 19221.765 202.98431 0 3762.5704 -2.5334029 + 5800 20024.532 54.211383 0 3762.458 -0.49372865 + 5850 19922.504 73.137389 0 3762.49 -1.1010329 + 5900 19786.736 98.238826 0 3762.4491 2.1353348 + 5950 20032.341 52.713358 0 3762.4062 1.5918447 + 6000 19698.515 114.39821 0 3762.2714 5.2535905 + 6050 20092.47 41.535531 0 3762.3633 4.4313158 + 6100 18992.382 245.20955 0 3762.3174 3.9955856 + 6150 19056.092 233.37305 0 3762.279 5.2642063 + 6200 19708.988 112.39981 0 3762.2124 0.96401793 + 6250 19082.974 228.50073 0 3762.3848 0.97053036 + 6300 18314.601 371.09065 0 3762.6835 4.1816668 + 6350 19485.484 154.20696 0 3762.63 3.5350706 + 6400 18854 271.1418 0 3762.6233 0.54359448 + 6450 19553.532 141.6281 0 3762.6526 -0.46938904 + 6500 18945.656 253.94707 0 3762.4019 3.5625277 + 6550 20012.296 56.680245 0 3762.661 -4.1708783 + 6600 20204.53 21.188284 0 3762.7679 -0.28565823 + 6650 19751.393 105.15751 0 3762.8228 5.92772 + 6700 17573.47 508.27022 0 3762.6166 16.658203 + 6750 18426.349 350.52107 0 3762.8078 6.227176 + 6800 19334.399 182.31214 0 3762.7564 -4.7185337 + 6850 20022.947 54.961512 0 3762.9147 -2.2879225 + 6900 19411.473 168.41252 0 3763.1297 -1.3873275 + 6950 18876.66 267.21676 0 3762.8946 -3.2564665 + 7000 17990.388 431.53047 0 3763.0838 -0.3491292 + 7050 17951.598 438.8029 0 3763.1728 4.2039822 + 7100 19923.689 73.464237 0 3763.0364 -1.1504562 + 7150 19392.656 171.83189 0 3763.0644 10.31436 + 7200 19457.417 159.68635 0 3762.9117 5.8258777 + 7250 18114.335 408.39509 0 3762.9015 12.886558 + 7300 18679.28 303.83668 0 3762.9625 1.9199952 + 7350 19795.977 97.071046 0 3762.9928 2.4437023 + 7400 18801.218 281.95262 0 3763.6596 0.93917193 + 7450 18781.093 284.88553 0 3762.8657 4.8917751 + 7500 18745.565 291.50921 0 3762.9102 -2.0549521 + 7550 19129.479 220.32749 0 3762.8236 -9.6927174 + 7600 18605.766 317.2091 0 3762.7214 4.3022816 + 7650 19634.199 127.0486 0 3763.0114 6.175997 + 7700 19826.006 91.467354 0 3762.95 4.0154955 + 7750 18032.954 423.98368 0 3763.4197 13.002863 + 7800 18558.862 325.97557 0 3762.8018 -3.6197214 + 7850 16967.35 620.30619 0 3762.408 8.4527056 + 7900 18915.691 260.04265 0 3762.9484 -0.50054873 + 7950 19521.375 147.88527 0 3762.9548 8.5103423 + 8000 18120.738 407.31117 0 3763.0034 7.9410575 + 8050 18392.236 357.04015 0 3763.0098 9.2821515 + 8100 19213.135 204.96593 0 3762.9539 -4.2134754 + 8150 19837.014 89.423132 0 3762.9442 -15.238147 + 8200 19570.852 138.62193 0 3762.8537 -0.37736505 + 8250 19610.573 131.27814 0 3762.8657 6.8244003 + 8300 18687.881 302.17082 0 3762.8895 8.4063197 + 8350 19407.666 168.76224 0 3762.7745 -3.0661227 + 8400 17285.006 562.03508 0 3762.9622 3.9287852 + 8450 18840.99 273.43835 0 3762.5106 -1.0962917 + 8500 17182.062 579.51501 0 3761.3783 13.412302 + 8550 19979.115 62.965345 0 3762.8014 -2.0139735 + 8600 19665.679 120.93899 0 3762.7313 -2.999444 + 8650 18295.226 374.90941 0 3762.9142 3.4631849 + 8700 19920.717 73.752253 0 3762.7739 -0.93777645 + 8750 19017.257 240.90435 0 3762.6185 2.4007777 + 8800 19932.012 71.749635 0 3762.8629 -0.73172205 + 8850 19237.614 200.1468 0 3762.6679 6.0415591 + 8900 19800.197 96.222223 0 3762.9254 4.1785184 + 8950 19932.602 71.810474 0 3763.0331 -5.8050034 + 9000 18339.859 366.44711 0 3762.7173 -4.7267911 + 9050 20096.72 41.332233 0 3762.947 -9.6973698 + 9100 18062.57 418.37013 0 3763.2904 -0.80559636 + 9150 18803.34 280.85955 0 3762.9595 8.8360837 + 9200 18365.945 361.84728 0 3762.9482 7.3647233 + 9250 18905.489 262.04172 0 3763.0582 7.4145993 + 9300 19764.225 102.97155 0 3763.0132 -4.9376786 + 9350 20076.437 45.187928 0 3763.0467 -7.8308512 + 9400 19056.309 234.007 0 3762.9531 -2.9122232 + 9450 19438.273 163.13956 0 3762.8197 2.7012236 + 9500 19094.484 226.91102 0 3762.9265 6.1216059 + 9550 18158.716 399.83409 0 3762.5592 -1.6916112 + 9600 18281.259 377.36345 0 3762.7818 1.1120263 + 9650 19078.997 229.64374 0 3762.7913 -8.8131107 + 9700 19028.247 239.40438 0 3763.1538 2.8821261 + 9750 20048.955 50.659497 0 3763.429 2.1417216 + 9800 19488.071 153.82382 0 3762.7258 2.3577617 + 9850 19015.362 242.02177 0 3763.3851 -1.8015405 + 9900 20075.334 46.105104 0 3763.7595 -0.89524798 + 9950 19317.316 186.6637 0 3763.9445 5.2299099 + 10000 17977.67 434.29852 0 3763.4966 7.3824807 +Loop time of 7.50939 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.207044 (2.75713) +Neigh time (%) = 0.0954578 (1.27118) +Comm time (%) = 0.0212927 (0.283548) +Outpt time (%) = 0.0310807 (0.413892) +Other time (%) = 7.15451 (95.2743) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 67 ave 67 max 67 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 734 ave 734 max 734 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 734 +Ave neighs/atom = 9.06173 +Neighbor list builds = 995 +Dangerous builds = 964 diff --git a/examples/rigid/log.rigid.poems2.15Jan10.linux.4 b/examples/rigid/log.rigid.poems2.15Jan10.linux.4 new file mode 100644 index 0000000000..95c0f6c952 --- /dev/null +++ b/examples/rigid/log.rigid.poems2.15Jan10.linux.4 @@ -0,0 +1,307 @@ +LAMMPS (15 Jan 2010) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 2.01123 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47586 0 3765.6103 -17.92346 + 1500 19223.687 204.15183 0 3764.0939 -1.613452 + 1550 18147.996 404.12678 0 3764.8668 8.4194792 + 1600 18615.043 317.42471 0 3764.6548 -2.328888 + 1650 20120.654 38.887881 0 3764.935 -8.7620354 + 1700 19450.909 162.98241 0 3765.0025 2.3254789 + 1750 19374.63 177.37995 0 3765.2744 8.9328763 + 1800 19424.404 167.93955 0 3765.0514 0.081220933 + 1850 17936.1 442.87 0 3764.3699 6.6014756 + 1900 19982.594 64.406503 0 3764.8868 -2.9529121 + 1950 16215.619 761.95672 0 3764.8492 13.995838 + 2000 18584.496 322.10685 0 3763.6801 7.1651945 + 2050 20107.964 41.026039 0 3764.723 -0.31084414 + 2100 20002.302 60.598773 0 3764.7288 -6.7920451 + 2150 16950.131 626.52771 0 3765.4408 3.5076647 + 2200 20010.956 58.807771 0 3764.5404 -10.861976 + 2250 18982.744 247.00634 0 3762.3293 -0.53839654 + 2300 18401.154 354.9061 0 3762.5273 1.0923966 + 2350 19390.595 172.92834 0 3763.7792 -3.3521101 + 2400 16078.625 786.7919 0 3764.3151 -16.207471 + 2450 18869.621 268.89582 0 3763.27 11.21117 + 2500 19689.747 117.31178 0 3763.5612 4.3696681 + 2550 18867.503 269.40267 0 3763.3847 -5.6740544 + 2600 17025.031 610.65544 0 3763.4389 6.2922035 + 2650 18722.979 296.68253 0 3763.9008 2.4486275 + 2700 19752.631 105.35565 0 3763.2503 -0.38806443 + 2750 19523.86 147.89214 0 3763.4217 -1.5699212 + 2800 17824.742 462.36762 0 3763.2457 29.88684 + 2850 18900.07 263.12089 0 3763.1339 3.7469477 + 2900 20156.26 30.547086 0 3763.1879 2.8531769 + 2950 17892.834 449.47501 0 3762.9628 4.2604498 + 3000 18921.535 258.83469 0 3762.8227 3.6366493 + 3050 18942.264 255.34101 0 3763.1677 5.9431888 + 3100 19186.564 210.61998 0 3763.6874 -1.5092481 + 3150 19329.841 184.38858 0 3763.9887 -12.789867 + 3200 19513.54 150.18116 0 3763.7996 -4.3347529 + 3250 19255.507 197.87801 0 3763.7127 1.6002526 + 3300 18556.725 327.9082 0 3764.3388 2.4974803 + 3350 17608.395 503.54346 0 3764.3574 8.6712486 + 3400 17603.805 504.39392 0 3764.3579 22.038889 + 3450 19367.153 177.62013 0 3764.13 4.3869626 + 3500 19490.748 154.55154 0 3763.9494 4.2491723 + 3550 19252.577 198.74542 0 3764.0375 3.7555647 + 3600 19618.71 131.08723 0 3764.1817 1.1641057 + 3650 19764.817 104.02195 0 3764.1733 -5.3879599 + 3700 20065.851 48.303428 0 3764.2017 -8.5287482 + 3750 19657.673 123.7888 0 3764.0986 -3.0574522 + 3800 19231.172 202.8531 0 3764.1813 -1.2557769 + 3850 16977.006 619.97078 0 3763.8609 35.024596 + 3900 18162.257 400.96022 0 3764.3412 5.1826166 + 3950 19396.674 171.98603 0 3763.9626 -4.0493383 + 4000 17097.924 596.93651 0 3763.2187 -2.4355895 + 4050 19430.757 165.64349 0 3763.9319 2.7828421 + 4100 18179.952 396.66435 0 3763.3222 12.030454 + 4150 18069.67 417.5026 0 3763.7378 13.1993 + 4200 18830.585 276.37372 0 3763.519 0.20219018 + 4250 18593.941 319.94813 0 3763.2706 12.934954 + 4300 19222.198 204.0215 0 3763.6877 -7.8670773 + 4350 18788.218 284.19011 0 3763.4898 2.642334 + 4400 17135.462 589.60206 0 3762.8357 20.662124 + 4450 17710.847 484.4311 0 3764.2176 13.607715 + 4500 18252.744 383.62367 0 3763.7615 1.7152902 + 4550 19313.302 186.96858 0 3763.506 -6.0976906 + 4600 19779.729 100.71531 0 3763.6281 3.744918 + 4650 17249.548 568.7429 0 3763.1037 36.950665 + 4700 17365.318 547.8892 0 3763.6888 -5.7640157 + 4750 18735.4 294.47323 0 3763.9918 -13.921515 + 4800 19516.348 149.54153 0 3763.6801 -1.1225408 + 4850 19893.801 79.890958 0 3763.9283 -2.6978448 + 4900 18870.675 268.8245 0 3763.394 -1.205972 + 4950 18786.324 285.06829 0 3764.0172 -6.3220806 + 5000 19556.384 142.41419 0 3763.9667 -8.0772447 + 5050 19748.811 106.55285 0 3763.7401 -2.9201553 + 5100 18825.455 277.63941 0 3763.8347 2.6584804 + 5150 17813.427 464.9856 0 3763.7684 5.6228029 + 5200 18971.586 250.49268 0 3763.7493 4.2221084 + 5250 18457.47 345.69505 0 3763.7451 17.424882 + 5300 19599.702 133.99385 0 3763.5683 3.7445015 + 5350 17670.404 490.74628 0 3763.0432 -10.596773 + 5400 18914.057 260.33687 0 3762.94 0.95984051 + 5450 18811.87 279.62435 0 3763.304 0.032108848 + 5500 19679.315 119.19158 0 3763.5093 -1.0801324 + 5550 17547.564 514.05408 0 3763.603 2.932047 + 5600 19527.283 147.12679 0 3763.2904 -5.5487295 + 5650 19636.243 127.17887 0 3763.5201 3.8600669 + 5700 18858.375 271.27235 0 3763.564 13.25638 + 5750 19598.598 133.92658 0 3763.2966 5.6608095 + 5800 19765.637 103.21215 0 3763.5154 5.7387962 + 5850 17903.638 448.17509 0 3763.6636 7.6021051 + 5900 19937.298 71.544085 0 3763.6362 3.6343453 + 5950 19743.551 107.50494 0 3763.7181 -0.28879171 + 6000 17341.747 552.09661 0 3763.5312 -11.172997 + 6050 20159.583 30.566286 0 3763.8225 -20.216023 + 6100 19656.067 123.70924 0 3763.7217 -8.9594266 + 6150 19419.747 167.41543 0 3763.6649 2.7360986 + 6200 19156.034 216.10407 0 3763.5178 5.3716251 + 6250 19936.825 71.594811 0 3763.5994 4.4997421 + 6300 18907.669 262.32421 0 3763.7445 7.1419863 + 6350 19131.84 220.66403 0 3763.5973 4.5814013 + 6400 18596.838 319.56455 0 3763.4235 0.36054246 + 6450 19163.662 214.37943 0 3763.2057 8.1195998 + 6500 19423.798 166.08278 0 3763.0823 2.6599459 + 6550 18617.609 315.18414 0 3762.8896 4.6351787 + 6600 19058.151 233.87235 0 3763.1596 2.5493616 + 6650 19320.833 185.16292 0 3763.095 -2.7409621 + 6700 18866.113 269.11301 0 3762.8376 3.667815 + 6750 18398.3 355.57998 0 3762.6725 4.1400138 + 6800 19775.119 101.0808 0 3763.1399 -0.41724796 + 6850 19450.434 161.2115 0 3763.1438 3.3480054 + 6900 19660.769 122.24506 0 3763.1282 6.8214494 + 6950 19862.396 84.929556 0 3763.151 3.4682885 + 7000 19178.709 211.49744 0 3763.1103 2.1915699 + 7050 19307.098 187.73187 0 3763.1204 -6.1641344 + 7100 19801.521 96.166898 0 3763.1152 -9.1812404 + 7150 19630.398 127.87118 0 3763.1301 -0.54468764 + 7200 19879.695 81.695648 0 3763.1207 -8.3577309 + 7250 20049.061 50.355713 0 3763.1448 -0.89513129 + 7300 19965.303 65.868487 0 3763.1467 5.5243409 + 7350 19221.344 203.65165 0 3763.1599 7.9634924 + 7400 19080.032 229.80747 0 3763.1467 7.9373476 + 7450 19533.575 145.82808 0 3763.1569 5.7752799 + 7500 17038.63 608.54005 0 3763.8419 19.831909 + 7550 19812.43 94.110679 0 3763.0792 -4.0396879 + 7600 18033.196 423.47442 0 3762.9552 -0.29911651 + 7650 18485.224 339.58147 0 3762.7712 10.978311 + 7700 18418.868 352.05469 0 3762.9561 12.577451 + 7750 19236.207 200.77192 0 3763.0325 -5.3134885 + 7800 19793.261 97.561016 0 3762.9798 -7.4446478 + 7850 17973.458 434.44135 0 3762.8596 2.976453 + 7900 19828.512 91.242788 0 3763.1894 1.8434493 + 7950 18711.872 298.03827 0 3763.1998 7.274524 + 8000 18703.549 299.67744 0 3763.2977 -0.55225735 + 8050 18845.516 273.15653 0 3763.0668 -9.5959435 + 8100 17453.542 531.39597 0 3763.5335 -0.58613283 + 8150 19939.294 70.858759 0 3763.3207 -7.7879396 + 8200 19638.228 126.67658 0 3763.3855 -9.4045425 + 8250 18794.522 282.4717 0 3762.9387 -7.875818 + 8300 18100.273 410.46952 0 3762.3719 -2.5085703 + 8350 15878.668 822.55512 0 3763.0492 -5.169235 + 8400 18925.386 257.73318 0 3762.4344 -1.6783529 + 8450 17065.046 601.98685 0 3762.1806 10.985553 + 8500 15933.21 812.81643 0 3763.4109 9.3461117 + 8550 18400.539 355.52075 0 3763.0279 -2.7182209 + 8600 17671.834 490.71057 0 3763.2724 -4.5016918 + 8650 16882.152 636.54752 0 3762.8721 8.1748844 + 8700 19302.972 188.50187 0 3763.1263 3.9263132 + 8750 19148.106 217.12855 0 3763.0741 0.87905637 + 8800 18081.197 414.88251 0 3763.2523 15.896023 + 8850 18515.824 334.37499 0 3763.2312 -2.1535329 + 8900 19177.409 211.40159 0 3762.7736 6.2782336 + 8950 18825.723 275.64695 0 3761.8919 -1.4629014 + 9000 16213.989 763.41693 0 3766.0074 28.041436 + 9050 16649.08 678.75989 0 3761.9229 9.1222856 + 9100 19637.715 126.57522 0 3763.1891 0.36977524 + 9150 19022.662 240.6876 0 3763.4028 -13.813046 + 9200 19625.142 128.93061 0 3763.2162 0.0246202 + 9250 15974.485 805.21436 0 3763.4523 23.17349 + 9300 18543.839 329.23058 0 3763.2749 2.3639361 + 9350 16989.506 616.07879 0 3762.2836 8.0415847 + 9400 16186.964 765.76391 0 3763.3499 -3.7036622 + 9450 15636.673 867.43389 0 3763.1141 42.450187 + 9500 18074.528 415.75995 0 3762.8948 -10.308175 + 9550 19507.08 150.78418 0 3763.2064 -12.434749 + 9600 19694.211 115.53858 0 3762.6147 1.2116206 + 9650 18638.567 310.78659 0 3762.3731 -0.89821286 + 9700 15252.287 938.88024 0 3763.3778 27.200069 + 9750 17157.545 585.07819 0 3762.4013 12.219964 + 9800 16669.206 676.55598 0 3763.446 5.4584777 + 9850 17372.206 545.72657 0 3762.8018 0.82067295 + 9900 19636.581 126.56591 0 3762.9697 -3.1626822 + 9950 16860.357 641.3009 0 3763.5893 4.0415447 + 10000 19959.36 66.839595 0 3763.0173 -4.2182701 +Loop time of 11.7502 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0708543 (0.603003) +Neigh time (%) = 0.0341409 (0.290555) +Comm time (%) = 2.87406 (24.4596) +Outpt time (%) = 0.138991 (1.18288) +Other time (%) = 8.63219 (73.464) + +Nlocal: 20.25 ave 45 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 23.5 ave 45 max 12 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 139.75 ave 321 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 559 +Ave neighs/atom = 6.90123 +Neighbor list builds = 992 +Dangerous builds = 933 diff --git a/examples/rigid/log.rigid.poems2.7Jul09.linux.1 b/examples/rigid/log.rigid.poems2.7Jul09.linux.1 deleted file mode 100644 index 54c37aaf73..0000000000 --- a/examples/rigid/log.rigid.poems2.7Jul09.linux.1 +++ /dev/null @@ -1,307 +0,0 @@ -LAMMPS (7 Jul 2009) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 2.04938 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444672 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47584 0 3765.6103 -17.923459 - 1500 19223.688 204.15171 0 3764.0939 -1.6134537 - 1550 18147.996 404.12676 0 3764.8668 8.4194772 - 1600 18615.043 317.42465 0 3764.6548 -2.3288964 - 1650 20120.654 38.887931 0 3764.935 -8.7620234 - 1700 19450.906 162.98288 0 3765.0025 2.3254699 - 1750 19374.633 177.3795 0 3765.2744 8.9328779 - 1800 19424.403 167.93973 0 3765.0514 0.081235304 - 1850 17936.331 442.82718 0 3764.3699 6.6008391 - 1900 19982.596 64.40603 0 3764.8868 -2.9530194 - 1950 16215.981 761.88879 0 3764.8481 13.994088 - 2000 18584.381 322.128 0 3763.68 7.1655135 - 2050 20107.966 41.025597 0 3764.723 -0.31094122 - 2100 20002.35 60.589881 0 3764.7288 -6.7919416 - 2150 16949.562 626.63321 0 3765.441 3.5096306 - 2200 20010.952 58.808561 0 3764.5403 -10.86228 - 2250 18982.725 247.00987 0 3762.3292 -0.53791914 - 2300 18401.372 354.86612 0 3762.5275 1.0918754 - 2350 19390.489 172.94794 0 3763.7793 -3.3526861 - 2400 16081.953 786.17478 0 3764.3143 -16.196885 - 2450 18870.833 268.6722 0 3763.2708 11.190569 - 2500 19687.509 117.72716 0 3763.5621 4.3895758 - 2550 18872.588 268.46009 0 3763.3837 -5.65615 - 2600 17016.358 612.26248 0 3763.4398 6.3212358 - 2650 18770.003 287.95778 0 3763.8843 2.3918934 - 2700 19736.664 108.26363 0 3763.2014 -0.29985725 - 2750 19503.072 151.75954 0 3763.4396 -1.6107925 - 2800 18406.518 353.53932 0 3762.1537 21.011955 - 2850 18588.513 320.69227 0 3763.0095 3.8268039 - 2900 20117.999 37.673729 0 3763.2291 0.3860655 - 2950 15648.583 864.90426 0 3762.79 14.652139 - 3000 18110.003 409.12743 0 3762.8316 7.3046684 - 3050 18963.762 251.51142 0 3763.3192 8.8730034 - 3100 19360.233 177.87688 0 3763.1052 -3.0033938 - 3150 19397.488 171.24407 0 3763.3715 -8.1894526 - 3200 19861.487 85.443126 0 3763.4963 -7.9892279 - 3250 18129.617 406.07108 0 3763.4075 6.2227523 - 3300 18459.736 345.12838 0 3763.5981 -0.88498697 - 3350 18418.177 352.87007 0 3763.6435 5.1465625 - 3400 18198.837 393.573 0 3763.7281 17.906813 - 3450 19394.696 171.91336 0 3763.5237 2.3061791 - 3500 17989.508 431.57014 0 3762.9605 4.7721744 - 3550 19839.796 89.461378 0 3763.4977 0.7558346 - 3600 16651.367 679.91968 0 3763.5062 2.5921986 - 3650 19640.802 126.3709 0 3763.5565 3.8008774 - 3700 18760.791 289.23461 0 3763.4552 -0.23238761 - 3750 18422.908 351.84447 0 3763.494 -5.7068362 - 3800 19064.373 232.62149 0 3763.0609 1.9157181 - 3850 20028.174 54.865473 0 3763.7867 -2.0675059 - 3900 18363.88 363.15521 0 3763.8738 -0.83495509 - 3950 19144.012 218.22273 0 3763.4102 1.2543164 - 4000 17659.248 492.75853 0 3762.9896 12.60409 - 4050 19998.728 60.090184 0 3763.5584 0.64359974 - 4100 19023.135 240.33019 0 3763.133 -2.6947304 - 4150 18396.797 356.71902 0 3763.5332 15.109139 - 4200 18315.833 371.47968 0 3763.3006 -13.756621 - 4250 18854.397 272.12483 0 3763.6798 8.1077459 - 4300 18978.728 248.78988 0 3763.3692 -3.3208462 - 4350 18786.658 284.24444 0 3763.2551 -1.7398125 - 4400 18820.575 278.09291 0 3763.3846 6.4475568 - 4450 19690.377 117.11929 0 3763.4855 4.012577 - 4500 14617.737 1056.5845 0 3763.5729 7.0245567 - 4550 18625.243 314.21779 0 3763.3369 4.0564911 - 4600 19360.387 178.72404 0 3763.9809 0.33263149 - 4650 19620.797 130.21216 0 3763.693 -5.4726773 - 4700 19197.021 208.91339 0 3763.9173 -1.8042436 - 4750 19411.985 169.01841 0 3763.8304 -10.694251 - 4800 19056.192 234.93386 0 3763.8583 -2.7041261 - 4850 19709.453 113.94779 0 3763.8465 1.8599983 - 4900 19362.257 178.19337 0 3763.7966 5.1912208 - 4950 18337.767 368.49428 0 3764.377 18.140067 - 5000 19888.24 81.111906 0 3764.1194 2.5600957 - 5050 19611.529 132.35796 0 3764.1227 -3.3822641 - 5100 19566.081 140.69528 0 3764.0437 1.2449896 - 5150 19532.854 146.74524 0 3763.9404 3.8524377 - 5200 19373.811 176.3264 0 3764.0692 -4.3051482 - 5250 19698.182 116.23114 0 3764.0427 -5.0585702 - 5300 18474.212 342.91742 0 3764.0679 -1.6019006 - 5350 19635.571 127.66714 0 3763.884 3.7584612 - 5400 18607.657 318.08369 0 3763.9462 10.762902 - 5450 19588.259 136.49518 0 3763.9505 6.1172117 - 5500 19765.157 103.83083 0 3764.045 0.36918158 - 5550 18217.985 390.52967 0 3764.2305 18.816738 - 5600 19679.936 119.65589 0 3764.0885 1.7284717 - 5650 18768.785 288.29767 0 3763.9986 -1.7550105 - 5700 18474.924 342.54508 0 3763.8273 -0.47116767 - 5750 19654.098 123.76064 0 3763.4084 2.9224335 - 5800 19969.149 65.437823 0 3763.4283 1.5579018 - 5850 19197.889 208.36188 0 3763.5265 10.018565 - 5900 19069.242 232.23165 0 3763.5727 -2.3495992 - 5950 19171.042 213.33502 0 3763.5281 4.3208294 - 6000 19631.089 128.17938 0 3763.5662 5.1040226 - 6050 17777.019 470.94145 0 3762.9819 3.2383249 - 6100 19181.825 211.41374 0 3763.6035 3.2259341 - 6150 20185.733 25.759429 0 3763.8581 -4.4522835 - 6200 19874.491 83.403238 0 3763.8645 -8.6039321 - 6250 19768.708 102.9028 0 3763.7747 -8.5795285 - 6300 18936.55 256.8797 0 3763.6482 0.20667479 - 6350 19346.44 180.9489 0 3763.6229 7.6373366 - 6400 19167.283 214.16073 0 3763.6576 5.4329755 - 6450 19757 104.94544 0 3763.6491 1.9851548 - 6500 19641.69 126.44473 0 3763.7947 1.2730006 - 6550 18916.37 260.97919 0 3764.0107 1.6515332 - 6600 19431.157 165.31798 0 3763.6804 -7.8268121 - 6650 17535.67 516.82965 0 3764.176 7.7374819 - 6700 18820.205 278.4336 0 3763.6568 -11.297168 - 6750 19400.73 170.37067 0 3763.0984 0.79131515 - 6800 18455.468 345.88629 0 3763.5655 12.188053 - 6850 17800.169 467.12041 0 3763.448 12.916841 - 6900 18726.929 295.65024 0 3763.6 1.6289629 - 6950 19271.689 194.65896 0 3763.4902 -4.083701 - 7000 17981.935 433.45886 0 3763.4468 -6.3945803 - 7050 18276.81 378.6811 0 3763.2756 12.872885 - 7100 17861.241 455.74244 0 3763.3797 8.4221303 - 7150 20051.69 49.967954 0 3763.2438 -2.5498008 - 7200 19240.155 200.06954 0 3763.0612 11.392096 - 7250 19496.154 152.73815 0 3763.137 -0.040582106 - 7300 19647.869 124.5004 0 3762.9946 0.23514871 - 7350 19246.833 198.85412 0 3763.0825 -0.73645767 - 7400 19225.995 202.68281 0 3763.0522 3.0455791 - 7450 18020.098 426.17136 0 3763.2266 -6.5226863 - 7500 19214.283 204.97935 0 3763.1798 -0.2919171 - 7550 19705.287 114.13715 0 3763.2643 7.041629 - 7600 19178.956 211.59688 0 3763.2554 7.831605 - 7650 20037.443 52.751944 0 3763.3896 -0.77979354 - 7700 20016.2 56.704511 0 3763.4082 -1.8856173 - 7750 18697.512 300.96503 0 3763.4672 -5.3462105 - 7800 19937.068 71.362135 0 3763.4118 -0.91252014 - 7850 20102.546 40.714553 0 3763.4083 -3.1972795 - 7900 19480.106 155.99043 0 3763.4174 11.035723 - 7950 19885.239 80.923563 0 3763.3753 3.2874193 - 8000 19624.804 129.16452 0 3763.3874 -1.1516066 - 8050 19803.792 96.006636 0 3763.3755 1.9821101 - 8100 20011.845 57.495451 0 3763.3927 1.2382066 - 8150 19200.484 207.59204 0 3763.2373 6.0568259 - 8200 19827.269 91.624126 0 3763.3407 1.9883126 - 8250 19842.958 88.703224 0 3763.3251 -4.5756698 - 8300 18873.776 268.18104 0 3763.3247 -3.7359417 - 8350 19486.037 154.68335 0 3763.2087 0.8929882 - 8400 19934.053 71.48369 0 3762.975 0.08234901 - 8450 19683.678 117.78109 0 3762.9067 -11.54709 - 8500 18499.903 337.24598 0 3763.1539 -3.5045806 - 8550 19753.252 104.83934 0 3762.849 5.8791033 - 8600 20095.096 41.775811 0 3763.0899 -2.0563082 - 8650 19876.199 82.371224 0 3763.1489 -2.4348814 - 8700 15533.887 886.73227 0 3763.378 -6.6646724 - 8750 17890.913 450.07003 0 3763.202 9.4926975 - 8800 18705.916 298.95593 0 3763.0144 2.1309021 - 8850 19505.191 150.78385 0 3762.8563 3.9049146 - 8900 17389.794 540.29795 0 3760.6302 10.005241 - 8950 18715.055 297.10888 0 3762.8597 4.8803289 - 9000 19744.23 106.46616 0 3762.805 0.10287172 - 9050 19838.109 89.008308 0 3762.7321 -4.7062413 - 9100 17764.056 473.0557 0 3762.6957 3.8896676 - 9150 17181.335 580.10083 0 3761.8295 11.628818 - 9200 19223.407 202.50436 0 3762.3945 0.1590941 - 9250 15947.899 808.02603 0 3761.3407 12.151805 - 9300 19300.071 188.02038 0 3762.1075 -0.37927009 - 9350 18285.048 375.69389 0 3761.8139 -1.4254912 - 9400 19384.709 172.87653 0 3762.6374 0.95001481 - 9450 16817.179 648.70645 0 3762.9988 -1.3207316 - 9500 18964.068 250.55459 0 3762.419 1.6533798 - 9550 19754.429 103.95948 0 3762.1871 -4.5609305 - 9600 19811.139 93.102298 0 3761.8317 3.7563831 - 9650 19152.708 215.04016 0 3761.838 12.440802 - 9700 19963.416 65.083015 0 3762.0119 -3.0218611 - 9750 19895.404 77.764801 0 3762.0988 -5.3121454 - 9800 19008.238 242.21067 0 3762.2548 -3.8985859 - 9850 19681.717 117.48371 0 3762.2461 -4.3300452 - 9900 19741.039 106.38351 0 3762.1314 -0.15155351 - 9950 17199.878 577.88679 0 3763.0494 13.40024 - 10000 18985.433 246.5308 0 3762.3518 0.62625708 -Loop time of 7.55483 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.214594 (2.84048) -Neigh time (%) = 0.0952921 (1.26134) -Comm time (%) = 0.0215948 (0.285841) -Outpt time (%) = 0.0329075 (0.435582) -Other time (%) = 7.19044 (95.1768) - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 64 ave 64 max 64 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 621 ave 621 max 621 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 621 -Ave neighs/atom = 7.66667 -Neighbor list builds = 995 -Dangerous builds = 967 diff --git a/examples/rigid/log.rigid.poems2.7Jul09.linux.4 b/examples/rigid/log.rigid.poems2.7Jul09.linux.4 deleted file mode 100644 index e1af2cfdd9..0000000000 --- a/examples/rigid/log.rigid.poems2.7Jul09.linux.4 +++ /dev/null @@ -1,307 +0,0 @@ -LAMMPS (7 Jul 2009) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 2.01123 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444671 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47584 0 3765.6103 -17.923459 - 1500 19223.688 204.15173 0 3764.0939 -1.6134533 - 1550 18147.996 404.12676 0 3764.8668 8.4194777 - 1600 18615.043 317.42467 0 3764.6548 -2.3288946 - 1650 20120.654 38.887921 0 3764.935 -8.762026 - 1700 19450.907 162.98278 0 3765.0025 2.3254718 - 1750 19374.632 177.37959 0 3765.2744 8.9328776 - 1800 19424.403 167.93969 0 3765.0514 0.081232329 - 1850 17936.282 442.8362 0 3764.3699 6.6009729 - 1900 19982.596 64.40613 0 3764.8868 -2.9529967 - 1950 16215.904 761.90316 0 3764.8484 13.994458 - 2000 18584.405 322.1235 0 3763.68 7.165446 - 2050 20107.966 41.025691 0 3764.723 -0.3109207 - 2100 20002.34 60.591745 0 3764.7288 -6.7919639 - 2150 16949.68 626.61132 0 3765.441 3.5092215 - 2200 20010.952 58.808395 0 3764.5403 -10.862215 - 2250 18982.727 247.0094 0 3762.3292 -0.53801024 - 2300 18401.329 354.87401 0 3762.5275 1.0919825 - 2350 19390.509 172.94434 0 3763.7793 -3.3525766 - 2400 16081.279 786.29986 0 3764.3144 -16.198999 - 2450 18870.586 268.71771 0 3763.2706 11.19479 - 2500 19687.968 117.64184 0 3763.5619 4.3854981 - 2550 18871.552 268.652 0 3763.3839 -5.6598123 - 2600 17018.095 611.94054 0 3763.4396 6.3151274 - 2650 18759.886 289.83493 0 3763.8878 2.4039285 - 2700 19740.164 107.62639 0 3763.2122 -0.31805782 - 2750 19516.266 149.31294 0 3763.4362 -1.6224242 - 2800 18358.662 362.49198 0 3762.2443 21.770839 - 2850 18467.52 343.09706 0 3763.0082 4.3423041 - 2900 20135.574 34.417701 0 3763.2277 0.85884412 - 2950 15515.162 889.21195 0 3762.3902 14.080582 - 3000 17723.38 481.44112 0 3763.5486 14.722181 - 3050 18381.135 359.45826 0 3763.3721 9.9835573 - 3100 18332.511 367.78446 0 3762.694 -7.3886751 - 3150 18614.425 316.10349 0 3763.2192 -7.7456785 - 3200 19729.937 109.55581 0 3763.2478 -7.7288745 - 3250 19571.827 138.77846 0 3763.1909 5.3260619 - 3300 19186.832 210.15314 0 3763.2701 7.0964224 - 3350 19051.087 235.32511 0 3763.3042 7.0039981 - 3400 17984.109 432.92549 0 3763.316 19.525696 - 3450 19816.122 93.46903 0 3763.1212 0.93406363 - 3500 16116.959 778.80017 0 3763.4223 -16.393122 - 3550 18360.763 362.74217 0 3762.8834 -1.6392609 - 3600 17932.893 442.36815 0 3763.2742 -4.5284033 - 3650 19361.757 177.48543 0 3762.996 2.9534892 - 3700 16171.988 768.78945 0 3763.6021 13.745857 - 3750 20139.429 33.883266 0 3763.4072 -3.2396898 - 3800 18827.574 276.59438 0 3763.1822 2.0190596 - 3850 19014.653 242.23251 0 3763.4646 2.3020369 - 3900 19035.411 238.45939 0 3763.5355 4.6373723 - 3950 19853.791 86.8932 0 3763.5212 4.0194756 - 4000 17410.265 538.42567 0 3762.5488 17.95381 - 4050 18206.278 391.36957 0 3762.9025 -13.769983 - 4100 18808.965 279.8479 0 3762.9896 6.0082648 - 4150 19232.014 202.09792 0 3763.582 -10.281477 - 4200 18792.127 283.21841 0 3763.242 -10.635301 - 4250 19145.491 217.48336 0 3762.9447 2.1471563 - 4300 19664.887 121.93826 0 3763.5839 -2.0730994 - 4350 19700.745 115.21856 0 3763.5047 2.8774214 - 4400 19578.899 137.66468 0 3763.3866 8.4984611 - 4450 18859.58 271.0341 0 3763.5489 5.2645569 - 4500 18464.886 343.87376 0 3763.2971 3.3130349 - 4550 19630.341 128.23266 0 3763.4811 4.2969524 - 4600 19437.701 164.00094 0 3763.5752 5.1130661 - 4650 19755.71 105.08536 0 3763.5503 -0.6517046 - 4700 19462.629 158.25383 0 3762.4444 -0.30468036 - 4750 19907.555 76.921174 0 3763.5055 3.4400883 - 4800 17463.04 529.62954 0 3763.5258 -18.109666 - 4850 18843.915 273.9062 0 3763.52 6.1277136 - 4900 19932.837 72.164658 0 3763.4308 3.8475873 - 4950 18789.577 283.59769 0 3763.149 11.854926 - 5000 19848.608 87.756004 0 3763.4242 -2.9271941 - 5050 19386.057 173.20964 0 3763.2202 -14.592158 - 5100 19562.287 140.98305 0 3763.6288 1.469574 - 5150 19768.169 102.77988 0 3763.5518 1.109855 - 5200 16491.44 708.59683 0 3762.5672 30.415205 - 5250 18348.29 365.43425 0 3763.2658 2.133794 - 5300 18310.805 372.23677 0 3763.1266 3.6232592 - 5350 19442.213 162.69223 0 3763.1021 -2.2352529 - 5400 19108.516 224.58431 0 3763.1983 -5.4827686 - 5450 19038.769 237.71604 0 3763.414 2.2536906 - 5500 18915.343 260.50945 0 3763.3508 6.4433856 - 5550 19806.543 95.410393 0 3763.2888 7.1573806 - 5600 19586.43 136.20593 0 3763.3226 4.2084232 - 5650 18934.674 256.87502 0 3763.296 1.0652817 - 5700 19379.411 174.63723 0 3763.4171 -16.099846 - 5750 17966.907 435.65528 0 3762.8602 15.573477 - 5800 18863.305 270.01624 0 3763.2208 3.2727217 - 5850 17928.61 443.11194 0 3763.2249 -0.37865943 - 5900 17379.69 544.76612 0 3763.2272 -5.7065719 - 5950 18361.744 362.60908 0 3762.932 -4.3958323 - 6000 18704.038 298.94878 0 3762.6594 6.898019 - 6050 15936.467 810.92728 0 3762.1249 18.422274 - 6100 17071.849 601.99083 0 3763.4443 4.2280601 - 6150 19822.301 92.132151 0 3762.9286 1.6855602 - 6200 19163.87 214.14753 0 3763.0124 5.3184996 - 6250 20161.078 29.407194 0 3762.9401 -0.67242018 - 6300 18796.357 282.07065 0 3762.8776 8.1775067 - 6350 19366.986 176.12874 0 3762.6076 -2.7479103 - 6400 19425.061 165.31052 0 3762.544 -12.916694 - 6450 17189.915 578.9515 0 3762.2691 4.9303412 - 6500 19875.308 81.917933 0 3762.5306 -0.93951735 - 6550 18302.585 372.46303 0 3761.8306 1.9560909 - 6600 19877.135 81.515781 0 3762.4668 -1.3991682 - 6650 19694.771 114.94067 0 3762.1205 -15.72083 - 6700 20049.45 49.38756 0 3762.2486 1.323048 - 6750 19113.647 222.15998 0 3761.7242 -6.1599285 - 6800 19405.364 168.71339 0 3762.2994 -4.3191765 - 6850 18441.771 346.66103 0 3761.8039 19.964057 - 6900 19544.094 143.03104 0 3762.3077 -3.41341 - 6950 19896.176 77.856807 0 3762.3338 0.11828835 - 7000 18710.926 297.28247 0 3762.2688 -0.59552027 - 7050 19226.752 202.05067 0 3762.5602 -1.8533644 - 7100 19320.172 184.76008 0 3762.5698 7.7909331 - 7150 19780.388 99.586065 0 3762.6209 8.2095401 - 7200 19088.724 227.32895 0 3762.2778 7.6855317 - 7250 19776.649 100.32237 0 3762.6648 0.94044622 - 7300 18507.22 335.55097 0 3762.814 -6.1662299 - 7350 17885.867 450.59261 0 3762.7901 1.2499902 - 7400 18262.199 380.80199 0 3762.6908 7.3392868 - 7450 19049.569 234.51188 0 3762.2099 5.1244012 - 7500 19553.726 141.36592 0 3762.4263 -3.8237895 - 7550 20185.751 24.610159 0 3762.7121 -10.932579 - 7600 17392.717 541.77079 0 3762.6442 -0.43384802 - 7650 20068.739 46.210036 0 3762.6432 -0.6828593 - 7700 17724.249 480.46375 0 3762.7321 4.6817369 - 7750 17343.196 551.13155 0 3762.8346 -2.1896616 - 7800 19879.224 81.449925 0 3762.7877 -5.5050054 - 7850 19447.49 161.05987 0 3762.4468 6.5551059 - 7900 19347.279 179.92264 0 3762.752 -0.22128912 - 7950 16111.259 779.90909 0 3763.4756 16.245065 - 8000 18793.831 282.55644 0 3762.8956 2.7542217 - 8050 17743.028 476.45151 0 3762.1974 27.194554 - 8100 19009.972 242.36714 0 3762.7324 1.2892353 - 8150 16678.474 674.54525 0 3763.1516 -10.118094 - 8200 17031.072 609.20451 0 3763.1067 -5.3547397 - 8250 19069.215 231.72951 0 3763.0656 11.653116 - 8300 18974.009 249.2464 0 3762.9518 8.5281104 - 8350 18258.716 381.94584 0 3763.1896 -2.3827747 - 8400 19159.557 215.19237 0 3763.2586 -10.596898 - 8450 18872.368 268.50254 0 3763.3856 -18.567827 - 8500 19220.617 203.86825 0 3763.2417 6.0196396 - 8550 19324.087 184.72918 0 3763.2639 -7.5202105 - 8600 19692.651 116.4876 0 3763.2748 -5.0995987 - 8650 19006.487 243.54291 0 3763.2627 -4.3110571 - 8700 18569.611 324.39458 0 3763.2114 9.70503 - 8750 18603.877 317.36329 0 3762.5258 11.849356 - 8800 19389.768 172.48258 0 3763.1803 10.449119 - 8850 19102.996 225.58959 0 3763.1815 0.71895877 - 8900 19585.652 135.95989 0 3762.9325 1.0242045 - 8950 19161.635 214.28295 0 3762.7338 2.1946644 - 9000 19724.587 110.24248 0 3762.9438 -1.4725699 - 9050 18898.222 263.31908 0 3762.9899 5.2519867 - 9100 18757.963 288.77375 0 3762.4706 6.6961009 - 9150 19828.253 91.178602 0 3763.0773 2.1940149 - 9200 19173.574 212.43267 0 3763.0944 -2.1554184 - 9250 19537.506 144.98302 0 3763.0396 0.49527878 - 9300 17573.062 508.41377 0 3762.6845 13.408224 - 9350 20041.904 51.66773 0 3763.1314 -1.4383526 - 9400 19788.001 98.546699 0 3762.9914 0.94893555 - 9450 19221.146 203.77535 0 3763.2469 -3.6082923 - 9500 19864.374 84.617003 0 3763.2048 -3.1142322 - 9550 18497.395 337.75311 0 3763.1966 5.8593905 - 9600 19968.433 65.464516 0 3763.3224 0.22354534 - 9650 19879.617 82.015812 0 3763.4264 -1.7947438 - 9700 19525.5 147.67058 0 3763.5039 0.9870726 - 9750 19387.903 173.04252 0 3763.3949 6.3543366 - 9800 18996.326 245.74232 0 3763.5804 10.384497 - 9850 19064.592 233.24533 0 3763.7253 -0.7632773 - 9900 19205.165 207.15936 0 3763.6714 7.5682042 - 9950 18962.217 252.13659 0 3763.6582 -1.4248706 - 10000 19978.362 63.931872 0 3763.6285 5.7744071 -Loop time of 12.1891 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.0662276 (0.543334) -Neigh time (%) = 0.0338305 (0.277547) -Comm time (%) = 3.13 (25.6786) -Outpt time (%) = 0.146275 (1.20004) -Other time (%) = 8.81278 (72.3004) - -Nlocal: 20.25 ave 39 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 16.75 ave 39 max 1 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 207.75 ave 533 max 0 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 831 -Ave neighs/atom = 10.2593 -Neighbor list builds = 995 -Dangerous builds = 965 diff --git a/examples/shear/log.shear.7Jul09.linux.1 b/examples/shear/log.shear.15Jan10.linux.1 similarity index 91% rename from examples/shear/log.shear.7Jul09.linux.1 rename to examples/shear/log.shear.15Jan10.linux.1 index ab26fdf7f6..f21ea1c1b5 100644 --- a/examples/shear/log.shear.7Jul09.linux.1 +++ b/examples/shear/log.shear.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d metal shear simulation units metal @@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -8237.7876 0 -8184.1576 13746.642 19678.792 75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233 100 300 -8245.8191 0 -8192.189 9038.4055 19770.872 -Loop time of 0.468827 on 1 procs for 100 steps with 1912 atoms +Loop time of 0.467755 on 1 procs for 100 steps with 1912 atoms -Pair time (%) = 0.444858 (94.8875) -Neigh time (%) = 0.012177 (2.59733) -Comm time (%) = 0.00287962 (0.614218) -Outpt time (%) = 0.000162363 (0.0346318) -Other time (%) = 0.00874996 (1.86635) +Pair time (%) = 0.443997 (94.9209) +Neigh time (%) = 0.0119872 (2.56271) +Comm time (%) = 0.00291729 (0.623679) +Outpt time (%) = 0.000121593 (0.0259951) +Other time (%) = 0.00873184 (1.86676) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -134,17 +134,17 @@ Step Temp E_pair E_mol TotEng Press Volume 2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246 2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925 2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478 - 2700 308.04872 -8167.1208 0 -8130.4215 77.151949 22834.156 + 2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156 2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392 2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955 3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527 -Loop time of 14.3739 on 1 procs for 3000 steps with 1912 atoms +Loop time of 14.4295 on 1 procs for 3000 steps with 1912 atoms -Pair time (%) = 13.2614 (92.2603) -Neigh time (%) = 0.668749 (4.65252) -Comm time (%) = 0.0919657 (0.639809) -Outpt time (%) = 0.0896878 (0.623962) -Other time (%) = 0.262088 (1.82336) +Pair time (%) = 13.3189 (92.3038) +Neigh time (%) = 0.661937 (4.5874) +Comm time (%) = 0.094722 (0.656449) +Outpt time (%) = 0.0895798 (0.620812) +Other time (%) = 0.264277 (1.83151) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.shear.7Jul09.linux.4 b/examples/shear/log.shear.15Jan10.linux.4 similarity index 91% rename from examples/shear/log.shear.7Jul09.linux.4 rename to examples/shear/log.shear.15Jan10.linux.4 index 8ba086d173..a2ed36bbbf 100644 --- a/examples/shear/log.shear.7Jul09.linux.4 +++ b/examples/shear/log.shear.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d metal shear simulation units metal @@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -8239.0761 0 -8185.446 13404.703 19669.87 75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549 100 300 -8250.5856 0 -8196.9555 6735.754 19818.526 -Loop time of 0.188913 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.201878 on 4 procs for 100 steps with 1912 atoms -Pair time (%) = 0.143144 (75.7726) -Neigh time (%) = 0.00308943 (1.63537) -Comm time (%) = 0.0322793 (17.0868) -Outpt time (%) = 0.00135803 (0.718866) -Other time (%) = 0.00904214 (4.7864) +Pair time (%) = 0.147729 (73.177) +Neigh time (%) = 0.00303864 (1.50519) +Comm time (%) = 0.0390465 (19.3416) +Outpt time (%) = 0.0015955 (0.790325) +Other time (%) = 0.0104692 (5.18589) Nlocal: 478 ave 490 max 468 min Histogram: 2 0 0 0 0 0 0 1 0 1 @@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834 2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955 3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739 -Loop time of 5.96503 on 4 procs for 3000 steps with 1912 atoms +Loop time of 6.01743 on 4 procs for 3000 steps with 1912 atoms -Pair time (%) = 4.40466 (73.8413) -Neigh time (%) = 0.172411 (2.89036) -Comm time (%) = 1.01152 (16.9576) -Outpt time (%) = 0.117442 (1.96885) -Other time (%) = 0.258994 (4.34188) +Pair time (%) = 4.44472 (73.864) +Neigh time (%) = 0.167853 (2.78944) +Comm time (%) = 1.03555 (17.2092) +Outpt time (%) = 0.116564 (1.93711) +Other time (%) = 0.252751 (4.20031) Nlocal: 478 ave 512 max 446 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/examples/shear/log.shear.void.7Jul09.linux.1 b/examples/shear/log.shear.void.15Jan10.linux.1 similarity index 91% rename from examples/shear/log.shear.void.7Jul09.linux.1 rename to examples/shear/log.shear.void.15Jan10.linux.1 index 077b3b6a3f..8943646de2 100644 --- a/examples/shear/log.shear.void.7Jul09.linux.1 +++ b/examples/shear/log.shear.void.15Jan10.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d metal shear simulation units metal @@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -7292.2273 0 -7246.508 7558.4629 19680.84 75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503 100 300 -7297.4174 0 -7251.698 1627.881 19767.928 -Loop time of 0.405122 on 1 procs for 100 steps with 1708 atoms +Loop time of 0.399141 on 1 procs for 100 steps with 1708 atoms -Pair time (%) = 0.383702 (94.7127) -Neigh time (%) = 0.0105722 (2.60963) -Comm time (%) = 0.0026319 (0.649657) -Outpt time (%) = 0.000149012 (0.0367819) -Other time (%) = 0.00806689 (1.99123) +Pair time (%) = 0.378168 (94.7454) +Neigh time (%) = 0.0104058 (2.60704) +Comm time (%) = 0.00260615 (0.652941) +Outpt time (%) = 0.000128031 (0.0320766) +Other time (%) = 0.00783324 (1.96253) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613 2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07 3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297 -Loop time of 12.4094 on 1 procs for 3000 steps with 1708 atoms +Loop time of 12.2391 on 1 procs for 3000 steps with 1708 atoms -Pair time (%) = 11.454 (92.3012) -Neigh time (%) = 0.550652 (4.43738) -Comm time (%) = 0.0836754 (0.67429) -Outpt time (%) = 0.0808086 (0.651189) -Other time (%) = 0.240245 (1.93599) +Pair time (%) = 11.3049 (92.3669) +Neigh time (%) = 0.53402 (4.36321) +Comm time (%) = 0.0834522 (0.681847) +Outpt time (%) = 0.0808129 (0.660282) +Other time (%) = 0.235944 (1.92778) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.shear.void.7Jul09.linux.4 b/examples/shear/log.shear.void.15Jan10.linux.4 similarity index 91% rename from examples/shear/log.shear.void.7Jul09.linux.4 rename to examples/shear/log.shear.void.15Jan10.linux.4 index b00d93002a..f03c9c8e1a 100644 --- a/examples/shear/log.shear.void.7Jul09.linux.4 +++ b/examples/shear/log.shear.void.15Jan10.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Jul 2009) +LAMMPS (15 Jan 2010) # 3d metal shear simulation units metal @@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062 75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777 100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395 -Loop time of 0.182882 on 4 procs for 100 steps with 1708 atoms +Loop time of 0.177785 on 4 procs for 100 steps with 1708 atoms -Pair time (%) = 0.130292 (71.2437) -Neigh time (%) = 0.00328434 (1.79588) -Comm time (%) = 0.0364284 (19.9191) -Outpt time (%) = 0.00149232 (0.816002) -Other time (%) = 0.011385 (6.22534) +Pair time (%) = 0.131347 (73.8801) +Neigh time (%) = 0.00335401 (1.88656) +Comm time (%) = 0.0329983 (18.5608) +Outpt time (%) = 0.00146717 (0.82525) +Other time (%) = 0.00861782 (4.84733) Nlocal: 427 ave 435 max 419 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719 2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291 3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518 -Loop time of 5.50481 on 4 procs for 3000 steps with 1708 atoms +Loop time of 5.31398 on 4 procs for 3000 steps with 1708 atoms -Pair time (%) = 3.92018 (71.2137) -Neigh time (%) = 0.137083 (2.49024) -Comm time (%) = 1.05843 (19.2274) -Outpt time (%) = 0.109605 (1.99107) -Other time (%) = 0.279511 (5.07758) +Pair time (%) = 3.89669 (73.3291) +Neigh time (%) = 0.137015 (2.57838) +Comm time (%) = 0.924654 (17.4004) +Outpt time (%) = 0.108387 (2.03966) +Other time (%) = 0.247229 (4.65243) Nlocal: 427 ave 441 max 411 min Histogram: 1 1 0 0 0 0 0 0 0 2