From fbe74845739243290ed5539f45185707d06c38a0 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 2 May 2014 20:47:23 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11901 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/nb3b/MOH.nb3b.harmonic | 20 + examples/nb3b/data.nb3b | 1991 +++++++++++++++++++++++++ examples/nb3b/in.nb3b | 49 + examples/nb3b/log.nb3b.1Feb14.linux.1 | 144 ++ examples/nb3b/log.nb3b.1Feb14.linux.4 | 144 ++ 5 files changed, 2348 insertions(+) create mode 100644 examples/nb3b/MOH.nb3b.harmonic create mode 100644 examples/nb3b/data.nb3b create mode 100644 examples/nb3b/in.nb3b create mode 100644 examples/nb3b/log.nb3b.1Feb14.linux.1 create mode 100644 examples/nb3b/log.nb3b.1Feb14.linux.4 diff --git a/examples/nb3b/MOH.nb3b.harmonic b/examples/nb3b/MOH.nb3b.harmonic new file mode 100644 index 0000000000..4e39b2f635 --- /dev/null +++ b/examples/nb3b/MOH.nb3b.harmonic @@ -0,0 +1,20 @@ +# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements +# +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# +# these entries are in LAMMPS "real" units: +# k [kcal/mol/rad^2], theta_0 [degrees], cutoff [Angstroms] +# +# format of a single entry (one or more lines): +# element 1 (central atom), element 2, element 3, +# k_theta, theta_0, cutoff +# +# (ijj)-->determines cutoff for i-j distance +# (jik)-->determines k, theta_0 for i-j-k angle term +# +# ielem jelem kelem k theta_0 cutoff + O M M 0.00 0.00 2.80 + O H H 0.00 0.00 1.20 + O M H 6.35 120.00 0.00 + O H M 6.35 120.00 0.00 + diff --git a/examples/nb3b/data.nb3b b/examples/nb3b/data.nb3b new file mode 100644 index 0000000000..b27201e824 --- /dev/null +++ b/examples/nb3b/data.nb3b @@ -0,0 +1,1991 @@ +LAMMPS 2005 data file for example nb3b + + 1400 atoms + 560 bonds + 0 angles + 0 dihedrals + 0 impropers + + 3 atom types + 1 bond types + + 0.000000000 22.590700000 xlo xhi + 0.000000000 22.359000000 ylo yhi + 0.000000000 23.470800000 zlo zhi + +Masses + + 1 24.305000 + 2 15.999400 + 3 1.007970 + +Bond Coeffs + + 1 132.2491 2.1350 0.9572 + +Atoms + + 1 0 1 1.050000 0.000000262 0.000106849 0.000000568 + 2 0 2 -0.950000 0.000000225 1.863354892 1.213706850 + 3 0 3 0.425000 0.000001447 1.863360598 2.195781620 + 4 0 2 -0.950000 1.613621236 0.931731439 -1.213704488 + 5 0 3 0.425000 1.613621167 0.931734584 -2.195778520 + 6 0 1 1.050000 3.227242289 0.000106860 0.000000485 + 7 0 2 -0.950000 3.227242325 1.863355025 1.213706762 + 8 0 3 0.425000 3.227242057 1.863358941 2.195781569 + 9 0 2 -0.950000 4.840863318 0.931731440 -1.213704511 + 10 0 3 0.425000 4.840863137 0.931735319 -2.195778539 + 11 0 1 1.050000 6.454484299 0.000106840 0.000000446 + 12 0 2 -0.950000 6.454484364 1.863354991 1.213706788 + 13 0 3 0.425000 6.454484080 1.863358928 2.195781586 + 14 0 2 -0.950000 8.068105260 0.931731407 -1.213704574 + 15 0 3 0.425000 8.068105401 0.931736261 -2.195778606 + 16 0 1 1.050000 9.681726311 0.000106832 0.000000315 + 17 0 2 -0.950000 9.681726249 1.863354958 1.213706756 + 18 0 3 0.425000 9.681727013 1.863358298 2.195781581 + 19 0 2 -0.950000 11.295347151 0.931731353 -1.213704540 + 20 0 3 0.425000 11.295349400 0.931737018 -2.195778610 + 21 0 1 1.050000 12.908968296 0.000106822 0.000000442 + 22 0 2 -0.950000 12.908968062 1.863354976 1.213706758 + 23 0 3 0.425000 12.908970867 1.863358801 2.195781676 + 24 0 2 -0.950000 14.522589020 0.931731441 -1.213704446 + 25 0 3 0.425000 14.522591962 0.931735382 -2.195778597 + 26 0 1 1.050000 16.136210287 0.000106848 0.000000478 + 27 0 2 -0.950000 16.136210056 1.863354978 1.213706750 + 28 0 3 0.425000 16.136212717 1.863358947 2.195781668 + 29 0 2 -0.950000 17.749831034 0.931731382 -1.213704460 + 30 0 3 0.425000 17.749833990 0.931735503 -2.195778550 + 31 0 1 1.050000 19.363452276 0.000106831 0.000000502 + 32 0 2 -0.950000 19.363451967 1.863355049 1.213706917 + 33 0 3 0.425000 19.363455339 1.863358022 2.195781612 + 34 0 2 -0.950000 20.977072983 0.931731581 -1.213704467 + 35 0 3 0.425000 20.977076228 0.931733597 -2.195778450 + 36 0 1 1.050000 -1.613620722 2.794979691 0.000001834 + 37 0 2 -0.950000 -1.613620547 4.658227863 1.213707356 + 38 0 3 0.425000 -1.613621531 4.658231935 2.195781735 + 39 0 2 -0.950000 0.000000387 3.726603701 -1.213703507 + 40 0 3 0.425000 -0.000000733 3.726608981 -2.195778085 + 41 0 1 1.050000 1.613621318 2.794979700 0.000001736 + 42 0 2 -0.950000 1.613621317 4.658228007 1.213707308 + 43 0 3 0.425000 1.613621361 4.658230379 2.195781688 + 44 0 2 -0.950000 3.227242332 3.726603860 -1.213703517 + 45 0 3 0.425000 3.227242450 3.726607718 -2.195778091 + 46 0 1 1.050000 4.840863335 2.794979720 0.000001771 + 47 0 2 -0.950000 4.840863331 4.658227991 1.213707357 + 48 0 3 0.425000 4.840863361 4.658230718 2.195781700 + 49 0 2 -0.950000 6.454484353 3.726603840 -1.213703497 + 50 0 3 0.425000 6.454484456 3.726607807 -2.195778054 + 51 0 1 1.050000 8.068105339 2.794979722 0.000001796 + 52 0 2 -0.950000 8.068105342 4.658227993 1.213707381 + 53 0 3 0.425000 8.068105446 4.658230772 2.195781735 + 54 0 2 -0.950000 9.681726388 3.726603866 -1.213703434 + 55 0 3 0.425000 9.681726252 3.726607442 -2.195778041 + 56 0 1 1.050000 11.295347305 2.794979711 0.000001836 + 57 0 2 -0.950000 11.295347370 4.658227998 1.213707347 + 58 0 3 0.425000 11.295347101 4.658230735 2.195781829 + 59 0 2 -0.950000 12.908968378 3.726603818 -1.213703367 + 60 0 3 0.425000 12.908967925 3.726607757 -2.195778096 + 61 0 1 1.050000 14.522589284 2.794979700 0.000001808 + 62 0 2 -0.950000 14.522589381 4.658227964 1.213707304 + 63 0 3 0.425000 14.522589179 4.658230748 2.195781822 + 64 0 2 -0.950000 16.136210390 3.726603792 -1.213703452 + 65 0 3 0.425000 16.136209843 3.726607820 -2.195778100 + 66 0 1 1.050000 17.749831268 2.794979701 0.000001816 + 67 0 2 -0.950000 17.749831304 4.658228087 1.213707341 + 68 0 3 0.425000 17.749831640 4.658229781 2.195781725 + 69 0 2 -0.950000 19.363452290 3.726603927 -1.213703444 + 70 0 3 0.425000 19.363452453 3.726606726 -2.195778003 + 71 0 1 1.050000 -3.227241639 5.589852888 0.000001656 + 72 0 2 -0.950000 -3.227241593 7.453101145 1.213706104 + 73 0 3 0.425000 -3.227242192 7.453105232 2.195780851 + 74 0 2 -0.950000 -1.613620608 6.521476288 -1.213704047 + 75 0 3 0.425000 -1.613621178 6.521479676 -2.195778584 + 76 0 1 1.050000 0.000000351 5.589852872 0.000001620 + 77 0 2 -0.950000 0.000000293 7.453101307 1.213706103 + 78 0 3 0.425000 0.000000628 7.453103659 2.195780822 + 79 0 2 -0.950000 1.613621312 6.521476436 -1.213704074 + 80 0 3 0.425000 1.613621615 6.521478379 -2.195778568 + 81 0 1 1.050000 3.227242330 5.589852889 0.000001640 + 82 0 2 -0.950000 3.227242302 7.453101253 1.213706192 + 83 0 3 0.425000 3.227242391 7.453104029 2.195780814 + 84 0 2 -0.950000 4.840863341 6.521476412 -1.213704066 + 85 0 3 0.425000 4.840863407 6.521478575 -2.195778490 + 86 0 1 1.050000 6.454484341 5.589852886 0.000001672 + 87 0 2 -0.950000 6.454484325 7.453101262 1.213706236 + 88 0 3 0.425000 6.454484401 7.453103948 2.195780840 + 89 0 2 -0.950000 8.068105350 6.521476399 -1.213704024 + 90 0 3 0.425000 8.068105446 6.521478593 -2.195778490 + 91 0 1 1.050000 9.681726346 5.589852881 0.000001692 + 92 0 2 -0.950000 9.681726321 7.453101257 1.213706163 + 93 0 3 0.425000 9.681726446 7.453103903 2.195780920 + 94 0 2 -0.950000 11.295347337 6.521476383 -1.213703930 + 95 0 3 0.425000 11.295347499 6.521478503 -2.195778568 + 96 0 1 1.050000 12.908968340 5.589852860 0.000001703 + 97 0 2 -0.950000 12.908968325 7.453101233 1.213706099 + 98 0 3 0.425000 12.908968356 7.453104057 2.195780968 + 99 0 2 -0.950000 14.522589318 6.521476349 -1.213703934 + 100 0 3 0.425000 14.522589202 6.521478649 -2.195778595 + 101 0 1 1.050000 16.136210321 5.589852878 0.000001650 + 102 0 2 -0.950000 16.136210254 7.453101352 1.213706104 + 103 0 3 0.425000 16.136210955 7.453102782 2.195780896 + 104 0 2 -0.950000 17.749831231 6.521476485 -1.213704008 + 105 0 3 0.425000 17.749832115 6.521477448 -2.195778565 + 106 0 1 1.050000 -4.840862672 8.384726544 0.000000904 + 107 0 2 -0.950000 -4.840862622 10.247975593 1.213705455 + 108 0 3 0.425000 -4.840863359 10.247981174 2.195780241 + 109 0 2 -0.950000 -3.227241620 9.316350574 -1.213704222 + 110 0 3 0.425000 -3.227242402 9.316354176 -2.195779002 + 111 0 1 1.050000 -1.613620661 8.384726557 0.000000868 + 112 0 2 -0.950000 -1.613620725 10.247975777 1.213705465 + 113 0 3 0.425000 -1.613620524 10.247979502 2.195780210 + 114 0 2 -0.950000 0.000000313 9.316350739 -1.213704260 + 115 0 3 0.425000 0.000000428 9.316352843 -2.195778982 + 116 0 1 1.050000 1.613621317 8.384726562 0.000000882 + 117 0 2 -0.950000 1.613621288 10.247975713 1.213705558 + 118 0 3 0.425000 1.613621241 10.247979812 2.195780164 + 119 0 2 -0.950000 3.227242330 9.316350683 -1.213704290 + 120 0 3 0.425000 3.227242310 9.316353071 -2.195778884 + 121 0 1 1.050000 4.840863322 8.384726548 0.000000928 + 122 0 2 -0.950000 4.840863290 10.247975715 1.213705614 + 123 0 3 0.425000 4.840863319 10.247979759 2.195780165 + 124 0 2 -0.950000 6.454484328 9.316350679 -1.213704259 + 125 0 3 0.425000 6.454484360 9.316353005 -2.195778869 + 126 0 1 1.050000 8.068105321 8.384726542 0.000000939 + 127 0 2 -0.950000 8.068105294 10.247975713 1.213705551 + 128 0 3 0.425000 8.068105361 10.247979714 2.195780228 + 129 0 2 -0.950000 9.681726314 9.316350668 -1.213704179 + 130 0 3 0.425000 9.681726367 9.316352926 -2.195778952 + 131 0 1 1.050000 11.295347313 8.384726528 0.000000935 + 132 0 2 -0.950000 11.295347297 10.247975689 1.213705501 + 133 0 3 0.425000 11.295347271 10.247979824 2.195780278 + 134 0 2 -0.950000 12.908968304 9.316350626 -1.213704156 + 135 0 3 0.425000 12.908968192 9.316353143 -2.195778993 + 136 0 1 1.050000 14.522589298 8.384726549 0.000000917 + 137 0 2 -0.950000 14.522589210 10.247975827 1.213705464 + 138 0 3 0.425000 14.522589999 10.247978588 2.195780256 + 139 0 2 -0.950000 16.136210211 9.316350794 -1.213704162 + 140 0 3 0.425000 16.136211112 9.316351727 -2.195778978 + 141 0 1 1.050000 -6.454483708 11.179600857 0.000000585 + 142 0 2 -0.950000 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+pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0 +pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H +pair_modify mix arithmetic + +pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869 +pair_coeff 1 2 lj/cut/coul/long 0.000374621 4.214922978 +pair_coeff 1 3 lj/cut/coul/long 0 2.632162934 +pair_coeff 2 2 lj/cut/coul/long 0.155416412 3.165520088 +pair_coeff 2 3 lj/cut/coul/long 0 1.582760044 +pair_coeff 3 3 lj/cut/coul/long 0 0 + +kspace_style ewald/disp 0.0001 + +neighbor 2.0 bin +neigh_modify delay 5 +special_bonds lj/coul 0.0 0.0 1.0 + +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp & + evdwl ecoul elong press lx ly lz xy xz yz vol + +timestep 1.0 +run_style respa 2 2 pair 1 kspace 2 + +thermo 50 + +### Minimize forces in structure ### + +minimize 1.0e-06 1.0e-08 1000 10000 + +### Run NVE to equilibrate velocities ### + +velocity all create 298.0 4928459 mom yes rot yes dist gaussian + +fix 1 all nve +fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0 + +run 100 diff --git a/examples/nb3b/log.nb3b.1Feb14.linux.1 b/examples/nb3b/log.nb3b.1Feb14.linux.1 new file mode 100644 index 0000000000..4cb66af140 --- /dev/null +++ b/examples/nb3b/log.nb3b.1Feb14.linux.1 @@ -0,0 +1,144 @@ +LAMMPS (3 May 2014) +# test of NB3B pair style with pair hybrid and KSpace solver + +units real +atom_style full + +bond_style morse +angle_style none +dihedral_style none +improper_style none + +read_data data.nb3b + orthogonal box = (0 0 0) to (22.5907 22.359 23.4708) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1400 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 560 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0 +pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H +pair_modify mix arithmetic + +pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869 +pair_coeff 1 2 lj/cut/coul/long 0.000374621 4.214922978 +pair_coeff 1 3 lj/cut/coul/long 0 2.632162934 +pair_coeff 2 2 lj/cut/coul/long 0.155416412 3.165520088 +pair_coeff 2 3 lj/cut/coul/long 0 1.582760044 +pair_coeff 3 3 lj/cut/coul/long 0 0 + +kspace_style ewald/disp 0.0001 + +neighbor 2.0 bin +neigh_modify delay 5 +special_bonds lj/coul 0.0 0.0 1.0 + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 1 = max # of special neighbors + +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press lx ly lz xy xz yz vol + +timestep 1.0 +run_style respa 2 2 pair 1 kspace 2 +Respa levels: + 1 = bond angle dihedral improper pair + 2 = kspace + +thermo 50 + +### Minimize forces in structure ### + +minimize 1.0e-06 1.0e-08 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) +EwaldDisp initialization ... +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) + G vector = 0.269426 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) + vectors: nbox = 6, nkvec = 478 +Memory usage per processor = 21.4036 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume + 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72809 22.5907 22.359 23.4708 0 0 0 11855.229 + 3 -61506.574 0 0 -61506.574 192.23343 0 0 0 5462.762 -20966.52 -46195.05 2196.3697 22.5907 22.359 23.4708 0 0 0 11855.229 +Loop time of 0.969872 on 1 procs for 3 steps with 1400 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -61505.9829 -61506.5583555 -61506.5743242 + Force two-norm initial, final = 17.893 9.98801 + Force max component initial, final = 0.757547 0.314107 + Final line search alpha, max atom move = 0.000178805 5.61639e-05 + Iterations, force evaluations = 3 25 + +Pair time (%) = 0.747406 (77.0623) +Bond time (%) = 0.000653505 (0.0673806) +Kspce time (%) = 0.218625 (22.5416) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00222945 (0.229871) +Outpt time (%) = 0 (0) +Other time (%) = 0.000958443 (0.0988216) + +Nlocal: 1400 ave 1400 max 1400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10804 ave 10804 max 10804 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 596960 ave 596960 max 596960 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.19392e+06 ave 1.19392e+06 max 1.19392e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1193920 +Ave neighs/atom = 852.8 +Ave special neighs/atom = 0.8 +Neighbor list builds = 0 +Dangerous builds = 0 + +### Run NVE to equilibrate velocities ### + +velocity all create 298.0 4928459 mom yes rot yes dist gaussian + +fix 1 all nve +fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0 + +run 100 +EwaldDisp initialization ... +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) + G vector = 0.269426 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) +Memory usage per processor = 20.9138 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume + 3 -60263.869 1242.7057 298 -61506.574 192.23343 0 0 0 5462.762 -20966.52 -46195.05 6988.0868 22.5907 22.359 23.4708 0 0 0 11855.229 + 50 -58834.736 1260.2404 302.20481 -60094.977 213.89563 0 0 0 6132.6243 -20255.127 -46186.37 21262.808 22.5907 22.359 23.4708 0 0 0 11855.229 + 100 -58828.252 1242.7057 298 -60070.958 437.82815 0 0 0 6455.2967 -20778.873 -46185.21 20113.98 22.5907 22.359 23.4708 0 0 0 11855.229 + 103 -58827.642 1235.2387 296.20942 -60062.881 453.5865 0 0 0 6411.1525 -20743.952 -46183.668 18788.656 22.5907 22.359 23.4708 0 0 0 11855.229 +Loop time of 5.86221 on 1 procs for 100 steps with 1400 atoms + +Pair time (%) = 4.88784 (83.3788) +Bond time (%) = 0.00446033 (0.0760863) +Kspce time (%) = 0.840367 (14.3353) +Neigh time (%) = 0.0973861 (1.66125) +Comm time (%) = 0.01776 (0.302958) +Outpt time (%) = 0.000123978 (0.00211486) +Other time (%) = 0.0142703 (0.243429) + +Nlocal: 1400 ave 1400 max 1400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10843 ave 10843 max 10843 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 595351 ave 595351 max 595351 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.1907e+06 ave 1.1907e+06 max 1.1907e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1190702 +Ave neighs/atom = 850.501 +Ave special neighs/atom = 0.8 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/examples/nb3b/log.nb3b.1Feb14.linux.4 b/examples/nb3b/log.nb3b.1Feb14.linux.4 new file mode 100644 index 0000000000..5234a25047 --- /dev/null +++ b/examples/nb3b/log.nb3b.1Feb14.linux.4 @@ -0,0 +1,144 @@ +LAMMPS (3 May 2014) +# test of NB3B pair style with pair hybrid and KSpace solver + +units real +atom_style full + +bond_style morse +angle_style none +dihedral_style none +improper_style none + +read_data data.nb3b + orthogonal box = (0 0 0) to (22.5907 22.359 23.4708) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 1400 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 560 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0 +pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H +pair_modify mix arithmetic + +pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869 +pair_coeff 1 2 lj/cut/coul/long 0.000374621 4.214922978 +pair_coeff 1 3 lj/cut/coul/long 0 2.632162934 +pair_coeff 2 2 lj/cut/coul/long 0.155416412 3.165520088 +pair_coeff 2 3 lj/cut/coul/long 0 1.582760044 +pair_coeff 3 3 lj/cut/coul/long 0 0 + +kspace_style ewald/disp 0.0001 + +neighbor 2.0 bin +neigh_modify delay 5 +special_bonds lj/coul 0.0 0.0 1.0 + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 1 = max # of special neighbors + +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press lx ly lz xy xz yz vol + +timestep 1.0 +run_style respa 2 2 pair 1 kspace 2 +Respa levels: + 1 = bond angle dihedral improper pair + 2 = kspace + +thermo 50 + +### Minimize forces in structure ### + +minimize 1.0e-06 1.0e-08 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) +EwaldDisp initialization ... +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) + G vector = 0.269426 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) + vectors: nbox = 6, nkvec = 478 +Memory usage per processor = 10.9549 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume + 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72809 22.5907 22.359 23.4708 0 0 0 11855.229 + 3 -61506.574 0 0 -61506.574 192.23343 0 0 0 5462.762 -20966.52 -46195.05 2196.3697 22.5907 22.359 23.4708 0 0 0 11855.229 +Loop time of 0.288323 on 4 procs for 3 steps with 1400 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -61505.9829 -61506.5583555 -61506.5743242 + Force two-norm initial, final = 17.893 9.98801 + Force max component initial, final = 0.757547 0.314107 + Final line search alpha, max atom move = 0.000178805 5.61639e-05 + Iterations, force evaluations = 3 25 + +Pair time (%) = 0.19587 (67.9344) +Bond time (%) = 0.000175655 (0.060923) +Kspce time (%) = 0.0835239 (28.9689) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00802237 (2.78243) +Outpt time (%) = 0 (0) +Other time (%) = 0.000730693 (0.253429) + +Nlocal: 350 ave 399 max 305 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 6602 ave 6647 max 6553 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 149240 ave 170954 max 129384 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +FullNghs: 298480 ave 340157 max 260160 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 1193920 +Ave neighs/atom = 852.8 +Ave special neighs/atom = 0.8 +Neighbor list builds = 0 +Dangerous builds = 0 + +### Run NVE to equilibrate velocities ### + +velocity all create 298.0 4928459 mom yes rot yes dist gaussian + +fix 1 all nve +fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0 + +run 100 +EwaldDisp initialization ... +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) + G vector = 0.269426 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) +Memory usage per processor = 10.7173 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume + 3 -60263.869 1242.7057 298 -61506.574 192.23343 0 0 0 5462.762 -20966.52 -46195.05 6988.0868 22.5907 22.359 23.4708 0 0 0 11855.229 + 50 -58834.736 1260.2404 302.20481 -60094.977 213.89563 0 0 0 6132.6243 -20255.127 -46186.37 21262.808 22.5907 22.359 23.4708 0 0 0 11855.229 + 100 -58828.252 1242.7057 298 -60070.958 437.82815 0 0 0 6455.2967 -20778.873 -46185.21 20113.98 22.5907 22.359 23.4708 0 0 0 11855.229 + 103 -58827.642 1235.2387 296.20942 -60062.881 453.5865 0 0 0 6411.1525 -20743.952 -46183.668 18788.656 22.5907 22.359 23.4708 0 0 0 11855.229 +Loop time of 1.67162 on 4 procs for 100 steps with 1400 atoms + +Pair time (%) = 1.28323 (76.7654) +Bond time (%) = 0.00121307 (0.0725687) +Kspce time (%) = 0.22219 (13.2919) +Neigh time (%) = 0.0252143 (1.50837) +Comm time (%) = 0.123892 (7.4115) +Outpt time (%) = 0.000187218 (0.0111998) +Other time (%) = 0.0156981 (0.939097) + +Nlocal: 350 ave 356 max 341 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 6638.5 ave 6656 max 6627 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 148838 ave 151622 max 145706 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +FullNghs: 297676 ave 302447 max 289666 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 1190702 +Ave neighs/atom = 850.501 +Ave special neighs/atom = 0.8 +Neighbor list builds = 2 +Dangerous builds = 0