From 3efd8133da8b516bfa3e33f258e64aab4b697d35 Mon Sep 17 00:00:00 2001 From: rjones Date: Wed, 21 Aug 2013 23:55:06 +0000 Subject: [PATCH] work in progress git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10641 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- regress/benchmark.py | 2 +- regress/min/in.min | 26 ++ regress/min/in.min.box | 31 +++ regress/min/log.min.18Feb13.linux.1 | 115 ++++++++ regress/min/log.min.18Feb13.linux.4 | 115 ++++++++ regress/min/log.min.box.18Feb13.linux.1 | 353 ++++++++++++++++++++++++ regress/min/log.min.box.18Feb13.linux.4 | 353 ++++++++++++++++++++++++ 7 files changed, 994 insertions(+), 1 deletion(-) create mode 100644 regress/min/in.min create mode 100644 regress/min/in.min.box create mode 100644 regress/min/log.min.18Feb13.linux.1 create mode 100644 regress/min/log.min.18Feb13.linux.4 create mode 100644 regress/min/log.min.box.18Feb13.linux.1 create mode 100644 regress/min/log.min.box.18Feb13.linux.4 diff --git a/regress/benchmark.py b/regress/benchmark.py index 209c91f8d9..0227f1431a 100755 --- a/regress/benchmark.py +++ b/regress/benchmark.py @@ -206,7 +206,7 @@ def build(arch): #==================================================== if __name__ == '__main__': tests = init() - build(arch) + #build(arch) work_queue = mp.Queue() for test in tests: work_queue.put(test) diff --git a/regress/min/in.min b/regress/min/in.min new file mode 100644 index 0000000000..c7cf9f0f19 --- /dev/null +++ b/regress/min/in.min @@ -0,0 +1,26 @@ +# author: sjplimp@sandia.gov +# packages: +# 2d Lennard-Jones melt and subsequent energy minimization +log log.min +thermo_modify format float %22.16g +units lj +dimension 2 +atom_style atomic +lattice sq2 0.8442 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +create_atoms 1 box +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 +thermo 100 +run 1000 +neigh_modify delay 0 every 1 check yes +thermo 50 +minimize 1.0e-6 0.001 1000 10000 diff --git a/regress/min/in.min.box b/regress/min/in.min.box new file mode 100644 index 0000000000..17f1206797 --- /dev/null +++ b/regress/min/in.min.box @@ -0,0 +1,31 @@ +# author: sjplimp@sandia.gov +# packages: +# 2d Lennard-Jones melt and subsequent energy minimization +log log.min.box +thermo_modify format float %22.16g +units lj +dimension 2 +atom_style atomic +lattice sq2 0.8442 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +create_atoms 1 box +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 +thermo 100 +run 1000 +neigh_modify delay 0 every 1 check yes +velocity all create 0.0 1 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 +thermo_style custom step temp pe pxx pyy pxy +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 diff --git a/regress/min/log.min.18Feb13.linux.1 b/regress/min/log.min.18Feb13.linux.1 new file mode 100644 index 0000000000..7b6d28c0e2 --- /dev/null +++ b/regress/min/log.min.18Feb13.linux.1 @@ -0,0 +1,115 @@ +LAMMPS (18 Feb 2013) +# 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 MPI 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 + +#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06282 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 0.198333 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.127439 (64.2553) +Neigh time (%) = 0.0468309 (23.6123) +Comm time (%) = 0.00531244 (2.67855) +Outpt time (%) = 0.000103712 (0.052292) +Other time (%) = 0.0186465 (9.40161) + +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 = 2.74947 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 0.27736 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 (%) = 0.231267 (83.3816) +Neigh time (%) = 0.0190115 (6.85445) +Comm time (%) = 0.00438023 (1.57926) +Outpt time (%) = 6.41346e-05 (0.0231232) +Other time (%) = 0.0226369 (8.16156) + +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/regress/min/log.min.18Feb13.linux.4 b/regress/min/log.min.18Feb13.linux.4 new file mode 100644 index 0000000000..23c82f3298 --- /dev/null +++ b/regress/min/log.min.18Feb13.linux.4 @@ -0,0 +1,115 @@ +LAMMPS (18 Feb 2013) +# 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 MPI 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 + +#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06116 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 0.067068 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0325241 (48.4942) +Neigh time (%) = 0.0122744 (18.3014) +Comm time (%) = 0.0142534 (21.2521) +Outpt time (%) = 0.000184894 (0.275681) +Other time (%) = 0.00783122 (11.6765) + +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 = 2.7478 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 0.103431 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 (%) = 0.0645013 (62.3616) +Neigh time (%) = 0.0046317 (4.47805) +Comm time (%) = 0.0178814 (17.2882) +Outpt time (%) = 0.000117421 (0.113526) +Other time (%) = 0.0162994 (15.7587) + +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/regress/min/log.min.box.18Feb13.linux.1 b/regress/min/log.min.box.18Feb13.linux.1 new file mode 100644 index 0000000000..a5d7d4070b --- /dev/null +++ b/regress/min/log.min.box.18Feb13.linux.1 @@ -0,0 +1,353 @@ +LAMMPS (18 Feb 2013) +# 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 MPI 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 500 dump.min + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06282 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 0.198071 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.12724 (64.2398) +Neigh time (%) = 0.0467253 (23.5902) +Comm time (%) = 0.00525904 (2.65513) +Outpt time (%) = 0.000102282 (0.0516388) +Other time (%) = 0.018744 (9.46327) + +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 + +velocity all create 0.0 1 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.75634 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0 -0.7783474 0 -0.7783474 12.864955 + 1050 0 -2.808351 0 -2.808351 -1.0603061 + 1100 0 -2.8586611 0 -2.8586611 -1.1879061 + 1150 0 -2.8712625 0 -2.8712625 -1.1887742 + 1200 0 -2.8785429 0 -2.8785429 -1.205366 + 1250 0 -2.8832131 0 -2.8832131 -1.1782352 + 1300 0 -2.8882533 0 -2.8882533 -1.1613481 + 1350 0 -2.8953262 0 -2.8953262 -1.19461 + 1365 0 -2.895477 0 -2.895477 -1.1948596 +Loop time of 0.277047 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 (%) = 0.231153 (83.4348) +Neigh time (%) = 0.0189683 (6.84662) +Comm time (%) = 0.00435162 (1.57071) +Outpt time (%) = 6.58035e-05 (0.0237518) +Other time (%) = 0.0225077 (8.12414) + +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 + +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 + +thermo_style custom step temp pe pxx pyy pxy + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +Memory usage per processor = 2.75634 Mbytes +Step Temp PotEng Pxx Pyy Pxy + 1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696 + 1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612 + 1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612 + 1500 0 -2.9156519 -0.43747438 -0.15725876 0.0035241132 + 1550 0 -2.9163188 -0.10113405 0.29275665 0.0032578192 + 1600 0 -2.9129142 0.25786755 0.78857369 0.0031418378 + 1650 0 -2.9052907 0.63122126 1.3305275 0.0027036138 + 1700 0 -2.8938515 0.97940259 1.9066628 0.0017474185 + 1750 0 -2.8934608 0.9929599 1.9909561 0.0022591527 + 1800 0 -2.8938899 1.0037689 2.0049399 0.0031549929 + 1850 0 -2.8950206 0.99253195 1.9899581 0.0044014083 + 1900 0 -2.8954835 0.99574288 1.9942509 0.0052643914 + 1950 0 -2.8957658 1.0003472 2.0004684 0.0058490005 + 2000 0 -2.8970438 0.97690958 1.9714991 0.0067217987 + 2050 0 -2.897073 0.99072137 1.9920898 0.0072873033 + 2100 0 -2.8972746 0.99651146 1.995402 0.0075817227 + 2150 0 -2.8975964 0.99381046 1.991681 0.007627454 + 2200 0 -2.8979803 0.99274725 1.9904104 0.007749339 + 2250 0 -2.8982086 0.99172995 1.9905936 0.0077177074 + 2300 0 -2.8983994 0.99377061 1.9899673 0.0076946648 + 2350 0 -2.8985769 0.99172845 1.9896457 0.0074117889 + 2400 0 -2.8986693 0.99578192 1.992246 0.0071806046 + 2450 0 -2.8988819 0.99128252 1.9903378 0.0069177704 + 2500 0 -2.8989812 0.99522115 1.991489 0.0068121239 + 2550 0 -2.8991564 0.99146083 1.990657 0.0065352609 + 2600 0 -2.8992555 0.99538317 1.9914926 0.0062558371 + 2650 0 -2.8994204 0.99157917 1.9907942 0.0059727799 + 2700 0 -2.8995111 0.9953798 1.9917332 0.0057516669 + 2750 0 -2.899661 0.9919244 1.9913158 0.005332134 + 2800 0 -2.8997549 0.99504761 1.9916688 0.0050046256 + 2850 0 -2.8999018 0.99193526 1.9912547 0.004492394 + 2900 0 -2.8999871 0.99565899 1.9922087 0.0040528402 + 2950 0 -2.9001422 0.99213366 1.9916425 0.0035862563 + 3000 0 -2.9002325 0.99582487 1.9924604 0.0032829497 + 3050 0 -2.9003895 0.99227644 1.9918388 0.0029100217 + 3100 0 -2.9004934 0.9954142 1.9922624 0.0026581626 + 3150 0 -2.9006459 0.99232395 1.9918443 0.0023680976 + 3200 0 -2.9007414 0.99623688 1.99297 0.0020662395 + 3250 0 -2.9009264 0.99256898 1.991983 0.0018040717 + 3300 0 -2.9009986 0.99800399 1.9945846 0.0015930444 + 3350 0 -2.9011372 0.99321268 1.9969898 0.001407703 + 3400 0 -2.9013641 0.99622318 1.9930656 0.0014563979 + 3450 0 -2.9015832 0.99282311 1.9924118 0.0014454286 + 3500 0 -2.9017596 0.99595378 1.992875 0.0016105573 + 3550 0 -2.9020182 0.99269026 1.9918179 0.0017633837 + 3600 0 -2.9022093 0.99607639 1.9930845 0.0020441612 + 3650 0 -2.9024948 0.99278561 1.9922635 0.0022606286 + 3700 0 -2.9027328 0.99606872 1.9930129 0.0026414228 + 3750 0 -2.9030541 0.99270955 1.9922055 0.0030676238 + 3800 0 -2.9033283 0.99509621 1.9917886 0.0034492628 + 3850 0 -2.9036436 0.99265445 1.9918333 0.0039194462 + 3900 0 -2.9039245 0.99611739 1.9930579 0.0043794142 + 3950 0 -2.9043033 0.99262403 1.9918954 0.0048733419 + 4000 0 -2.9046124 0.99585905 1.9928584 0.0054448584 + 4050 0 -2.9050077 0.99265871 1.9918589 0.0059527585 + 4100 0 -2.9053408 0.99596017 1.992967 0.0066819293 + 4150 0 -2.9057612 0.99271888 1.9920143 0.0074538661 + 4200 0 -2.9061208 0.99585342 1.9928494 0.0083030126 + 4250 0 -2.9065583 0.99276056 1.9921715 0.0091760837 + 4300 0 -2.9069587 0.99569608 1.9928109 0.010563215 + 4350 0 -2.9074386 0.99294112 1.9923317 0.012242263 + 4400 0 -2.9079159 0.99617793 1.9929836 0.014425511 + 4450 0 -2.9084828 0.99335369 1.9912818 0.017137841 + 4500 0 -2.9088005 0.99954722 1.9956616 0.019873686 + 4550 0 -2.9092238 0.99844962 1.9944461 0.022380697 + 4600 0 -2.9096299 0.99300644 1.9925264 0.024687168 + 4650 0 -2.9100061 0.99370577 1.9934207 0.027508267 + 4700 0 -2.9104263 0.99565636 1.9926298 0.030664353 + 4750 0 -2.9109614 0.99284169 1.9919846 0.034334378 + 4800 0 -2.9114155 0.9960171 1.9931707 0.038040635 + 4850 0 -2.9119649 0.99287594 1.9919796 0.041618415 + 4900 0 -2.9125125 0.99631202 1.9935981 0.046177605 + 4950 0 -2.9134822 0.99545012 1.9963436 0.055551769 + 5000 0 -2.9138087 1.0016464 1.9978697 0.059129043 + 5050 0 -2.9138895 1.0005328 2.0066685 0.060919794 + 5100 0 -2.9144557 0.99415884 1.9925195 0.062934069 + 5150 0 -2.9143897 0.99900082 2.0070401 0.06446803 + 5200 0 -2.9150165 0.99737915 1.9943189 0.066857536 + 5250 0 -2.9154332 0.9999712 2.0021875 0.069632138 + 5300 0 -2.9157558 0.99795158 1.9974044 0.070422281 + 5350 0 -2.9158439 1.0016699 2.0035502 0.071049397 + 5400 0 -2.9164666 0.99255654 1.9908929 0.071776886 + 5450 0 -2.9168846 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1.9927028 0.074781454 + 6450 0 -2.9280616 1.0017566 2.0022453 0.076142216 + 6500 0 -2.9288249 0.99408967 1.9888019 0.078305191 + 6550 0 -2.9286973 1.0065411 2.0049519 0.079618619 + 6600 0 -2.9291183 0.99372953 1.9985414 0.080448942 + 6650 0 -2.9292204 1.0023178 2.0050015 0.081907164 + 6700 0 -2.9301292 0.99992006 2.0016415 0.085917352 + 6750 0 -2.9302372 1.00613 2.004525 0.086946884 + 6800 0 -2.9305702 1.0074557 1.9965127 0.087976601 + 6850 0 -2.9313326 1.0050252 2.0080944 0.092584504 + 6900 0 -2.9317498 1.0087999 1.9958456 0.094058095 + 6950 0 -2.9318279 0.99688134 2.002508 0.094400121 + 7000 0 -2.9318978 1.0034321 2.0052797 0.095451664 + 7050 0 -2.9322652 0.99758568 2.0037109 0.097238969 + 7100 0 -2.9327121 0.99815697 1.9914701 0.098802948 + 7150 0 -2.9327437 1.0038622 2.0011895 0.10050304 + 7200 0 -2.9329063 1.004612 2.0032044 0.10185804 + 7250 0 -2.9335997 0.98168701 1.9864884 0.10300105 + 7300 0 -2.9336515 0.99279141 1.992742 0.10470943 + 7350 0 -2.9337138 1.003092 2.000106 0.10653676 + 7400 0 -2.9340414 1.0023845 1.9946755 0.10808147 + 7450 0 -2.9342536 0.99920061 1.9983417 0.10966697 + 7500 0 -2.9344657 0.99656006 2.002306 0.11134193 + 7550 0 -2.9346812 1.0009774 2.0059445 0.11345836 + 7600 0 -2.9352073 0.99664019 2.0028997 0.116237 + 7650 0 -2.9355092 1.0067299 2.0052137 0.11889963 + 7700 0 -2.9359369 1.000096 2.0038144 0.12089102 + 7750 0 -2.936237 1.0071591 2.0077241 0.12334687 + 7800 0 -2.9367687 1.0047286 2.0037322 0.12562793 + 7850 0 -2.9372513 0.99839299 2.0008738 0.1271966 + 7900 0 -2.93781 1.0013489 1.9924309 0.12900725 + 7950 0 -2.9382206 0.99271028 1.9910513 0.12995672 + 8000 0 -2.9385111 0.99261038 1.9917151 0.13094744 + 8050 0 -2.9388605 0.99256847 1.9933576 0.13194246 + 8100 0 -2.9391752 0.99421545 1.9941225 0.13291935 + 8150 0 -2.9394092 0.9997332 1.9965286 0.13397127 + 8200 0 -2.939821 0.99876146 1.9939496 0.13501447 + 8250 0 -2.9403015 0.99313692 1.9903144 0.13588404 + 8300 0 -2.9406524 0.99504174 1.9916891 0.13709102 + 8350 0 -2.9411077 0.99272049 1.9917049 0.13823709 + 8400 0 -2.9414976 0.99650126 1.9935111 0.13948558 + 8450 0 -2.9419844 0.9928859 1.9921827 0.14058516 + 8500 0 -2.9424055 0.9957698 1.9928898 0.14199174 + 8550 0 -2.9428963 0.99297812 1.9922564 0.14329168 + 8600 0 -2.9431968 0.99693087 1.9947462 0.14458722 + 8650 0 -2.9435631 0.99940154 1.9944064 0.14582129 + 8700 0 -2.9441466 0.99396641 1.9935763 0.14733962 + 8750 0 -2.9449093 0.99592155 1.9932061 0.15025209 + 8800 0 -2.9461707 0.99237436 1.9925136 0.15595847 + 8850 0 -2.9462853 1.000815 2.007233 0.15828028 + 8900 0 -2.9469511 1.0000829 1.9986375 0.16055827 + 8950 0 -2.9473161 1.0004185 1.9954916 0.16178098 + 9000 0 -2.9476848 1.0002902 1.9955333 0.16283909 + 9050 0 -2.9476782 1.0024581 2.0035957 0.16324604 + 9100 0 -2.9477989 1.0030916 2.0059473 0.16365445 + 9150 0 -2.9482536 0.99281175 1.9946546 0.16370039 + 9200 0 -2.9481416 1.00865 2.0073808 0.16435272 + 9250 0 -2.9486901 0.99494204 1.9953024 0.16410446 + 9300 0 -2.9486493 0.99953893 2.0056513 0.16419403 + 9350 0 -2.949079 1.003429 1.997895 0.16444925 + 9400 0 -2.9491509 1.0064853 2.0082985 0.16432267 + 9450 0 -2.9494699 1.0048863 2.001313 0.16433478 + 9500 0 -2.9496103 1.0059455 2.0060809 0.16420418 + 9550 0 -2.9499432 1.0037986 1.9989587 0.16406824 + 9600 0 -2.9501927 1.0010447 2.0005638 0.16375939 + 9650 0 -2.9511285 0.98322543 1.9801177 0.16290463 + 9700 0 -2.9506509 1.0102419 2.0082163 0.16328052 + 9750 0 -2.9511779 0.99511265 1.9950262 0.16251764 + 9800 0 -2.9512164 0.99608392 2.0052439 0.16186521 + 9850 0 -2.9517206 0.99656506 1.9966162 0.16144425 + 9900 0 -2.9519451 1.0066635 2.0043954 0.16101155 + 9950 0 -2.9520952 1.0051178 2.0087197 0.16058558 + 10000 0 -2.9531155 1.0041379 2.0031534 0.15982682 + 10050 0 -2.9537418 0.99448829 1.9904993 0.15928106 + 10100 0 -2.9540875 1.0000256 1.9948928 0.1590648 + 10150 0 -2.9545724 0.99595476 1.9920689 0.15859113 + 10200 0 -2.9550866 0.9945366 1.9940695 0.15788443 + 10250 0 -2.955721 0.99319075 1.9905041 0.15710363 + 10300 0 -2.9560458 0.99598109 1.9939645 0.15650198 + 10350 0 -2.9565093 0.99480453 1.9979782 0.15542386 + 10400 0 -2.9570486 0.99396171 1.9942613 0.15473357 + 10450 0 -2.9576457 0.99301571 1.9922208 0.1541236 + 10500 0 -2.9583596 0.9956042 1.992646 0.15365553 + 10550 0 -2.9591414 0.99318206 1.9923162 0.15326877 + 10600 0 -2.959942 0.99596727 1.9933176 0.15282597 + 10650 0 -2.9609186 0.99353471 1.9930306 0.1521666 + 10700 0 -2.9620307 0.99594782 1.9932886 0.1508232 + 10750 0 -2.9637166 0.99482397 1.9947588 0.14649906 + 10800 0 -2.9662462 0.99407822 1.9953083 0.13351206 + 10850 0 -2.9665593 1.0027673 1.9995492 0.13140588 + 10900 0 -2.9667709 1.0023406 2.0013835 0.12981724 + 10950 0 -2.9670159 1.0033354 2.0040861 0.12797651 + 11000 0 -2.9672441 1.0037572 2.004755 0.12647524 + 11050 0 -2.967593 0.99874092 1.9995822 0.12495147 + 11100 0 -2.9681165 0.99125559 1.9863869 0.1236617 + 11150 0 -2.9679478 1.0024409 2.0014347 0.12298067 + 11200 0 -2.968096 1.0083556 2.0040025 0.12211851 + 11250 0 -2.96854 0.99060368 1.9933029 0.12097655 + 11300 0 -2.968643 0.99899132 2.0034915 0.11986456 + 11350 0 -2.9687697 1.0018133 2.0075949 0.11899469 + 11365 0 -2.9688638 1.0116402 2.005578 0.11895715 +Loop time of 2.59322 on 1 procs for 10000 steps with 800 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2.89547702741 -2.96928950062 -2.96886378746 + Force two-norm initial, final = 3665.97 11.745 + Force max component initial, final = 2998.7 10.1406 + Final line search alpha, max atom move = 6.36291e-05 0.00064524 + Iterations, force evaluations = 10000 10063 + +Pair time (%) = 1.93249 (74.5208) +Neigh time (%) = 0.00828385 (0.319442) +Comm time (%) = 0.0284746 (1.09804) +Outpt time (%) = 0.00297451 (0.114703) +Other time (%) = 0.621 (23.947) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 330 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7336 ave 7336 max 7336 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7336 +Ave neighs/atom = 9.17 +Neighbor list builds = 36 +Dangerous builds = 0 diff --git a/regress/min/log.min.box.18Feb13.linux.4 b/regress/min/log.min.box.18Feb13.linux.4 new file mode 100644 index 0000000000..7a54d03929 --- /dev/null +++ b/regress/min/log.min.box.18Feb13.linux.4 @@ -0,0 +1,353 @@ +LAMMPS (18 Feb 2013) +# 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 MPI 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 500 dump.min + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06116 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 0.0670121 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0326686 (48.7503) +Neigh time (%) = 0.0121983 (18.2032) +Comm time (%) = 0.0145113 (21.6547) +Outpt time (%) = 0.000176668 (0.263636) +Other time (%) = 0.0074572 (11.1281) + +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 + +velocity all create 0.0 1 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.75239 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0 -0.74465936 0 -0.74465936 13.069823 + 1050 0 -2.8198371 0 -2.8198371 -1.1103791 + 1100 0 -2.8554989 0 -2.8554989 -1.1086189 + 1150 0 -2.8646695 0 -2.8646695 -1.0612352 + 1200 0 -2.8688213 0 -2.8688213 -1.0735655 + 1250 0 -2.8764988 0 -2.8764988 -1.0709208 + 1300 0 -2.8776606 0 -2.8776606 -1.0836353 + 1350 0 -2.8789379 0 -2.8789379 -1.0942716 + 1365 0 -2.879076 0 -2.879076 -1.096544 +Loop time of 0.102816 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 (%) = 0.06445 (62.685) +Neigh time (%) = 0.00459725 (4.47135) +Comm time (%) = 0.0176167 (17.1343) +Outpt time (%) = 0.0001086 (0.105626) +Other time (%) = 0.0160431 (15.6037) + +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 + +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 + +thermo_style custom step temp pe pxx pyy pxy + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +Memory usage per processor = 2.75239 Mbytes +Step Temp PotEng Pxx Pyy Pxy + 1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201 + 1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701 + 1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566 + 1500 0 -2.8966088 -0.28118754 -0.15988163 0.042020855 + 1550 0 -2.8967125 0.036820191 0.27480302 0.04324269 + 1600 0 -2.8931249 0.36718787 0.74943653 0.044424741 + 1650 0 -2.8858731 0.69688815 1.2623711 0.044835267 + 1700 0 -2.8755822 0.98073679 1.7977638 0.043907813 + 1750 0 -2.8722618 0.99796906 1.9978937 0.040932086 + 1800 0 -2.8731203 0.9972851 1.9960832 0.039723601 + 1850 0 -2.8733692 1.0063823 2.0084146 0.038402341 + 1900 0 -2.8747209 0.98521911 1.9798435 0.03629572 + 1950 0 -2.874625 1.0055823 2.0075042 0.034193545 + 2000 0 -2.8752902 0.99350208 1.9911933 0.03326557 + 2050 0 -2.8752769 1.0018946 2.0024682 0.03231859 + 2100 0 -2.8758319 0.99169935 1.9887983 0.031437471 + 2150 0 -2.8761892 0.99301192 1.9906401 0.029831022 + 2200 0 -2.8765018 0.99825416 1.9982587 0.027754052 + 2250 0 -2.8768461 0.99326761 1.9910275 0.027115046 + 2300 0 -2.8767423 1.0035487 2.0046857 0.026126393 + 2350 0 -2.8770655 0.99795811 1.9973107 0.025614851 + 2400 0 -2.877445 0.99163396 1.9870033 0.025156704 + 2450 0 -2.8774865 0.99148327 1.9905808 0.024719242 + 2500 0 -2.8775546 0.9950178 1.9915017 0.024486868 + 2550 0 -2.877691 0.9916018 1.9905624 0.02421693 + 2600 0 -2.8777627 0.99470414 1.9910618 0.023930399 + 2650 0 -2.8778782 0.99170595 1.9907118 0.023475253 + 2700 0 -2.877945 0.99480447 1.9913566 0.023271004 + 2750 0 -2.8780803 0.99164504 1.9902596 0.023000125 + 2800 0 -2.8781378 0.99501379 1.9915144 0.022773904 + 2850 0 -2.8782474 0.99219164 1.9915607 0.022481218 + 2900 0 -2.8783151 0.99550644 1.9921431 0.022359954 + 2950 0 -2.8784484 0.99224048 1.9913612 0.022193155 + 3000 0 -2.8785175 0.99532849 1.9920577 0.021941569 + 3050 0 -2.8786568 0.99222235 1.9910476 0.021737518 + 3100 0 -2.8787309 0.99525548 1.9920127 0.021688272 + 3150 0 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-2.925576 0.99564043 1.9973125 0.03610588 + 10750 0 -2.9255597 1.0108614 2.0075111 0.0396819 + 10800 0 -2.9261759 0.9865698 1.9969888 0.0427848 + 10850 0 -2.9265088 0.99539121 1.9933442 0.046588103 + 10900 0 -2.9270268 0.9946174 1.9930678 0.052105624 + 10950 0 -2.9270626 1.0042522 2.0070013 0.055801296 + 11000 0 -2.9274337 1.0073265 2.0057225 0.059701269 + 11050 0 -2.927977 0.99674096 1.9951088 0.062406122 + 11100 0 -2.9280496 1.0088979 2.0105292 0.066470787 + 11150 0 -2.928782 0.99018003 1.990749 0.068640734 + 11200 0 -2.9290447 0.99949136 2.0055469 0.073700453 + 11250 0 -2.9297585 1.0015608 1.9941199 0.078090219 + 11300 0 -2.929934 1.0057572 2.0034521 0.080757029 + 11350 0 -2.9305123 0.99951982 1.9941245 0.083214206 + 11365 0 -2.9302543 1.0058576 2.0105109 0.083648804 +Loop time of 1.04051 on 4 procs for 10000 steps with 800 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2.8790759758 -2.93081588364 -2.93025426371 + Force two-norm initial, final = 3556.23 12.2587 + Force max component initial, final = 2979.1 9.18102 + Final line search alpha, max atom move = 2.99243e-05 0.000274736 + Iterations, force evaluations = 10000 10062 + +Pair time (%) = 0.499169 (47.9735) +Neigh time (%) = 0.00172853 (0.166124) +Comm time (%) = 0.124863 (12.0002) +Outpt time (%) = 0.00372344 (0.357848) +Other time (%) = 0.411025 (39.5023) + +Nlocal: 200 ave 205 max 194 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 178 ave 181 max 173 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 1857.25 ave 1884 max 1824 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 7429 +Ave neighs/atom = 9.28625 +Neighbor list builds = 29 +Dangerous builds = 0