diff --git a/examples/micelle/log.29Mar2019.micelle-rigid.g++.1 b/examples/micelle/log.29Mar2019.micelle-rigid.g++.1 deleted file mode 100644 index f1001e6cea..0000000000 --- a/examples/micelle/log.29Mar2019.micelle-rigid.g++.1 +++ /dev/null @@ -1,260 +0,0 @@ -LAMMPS (29 Mar 2019) - using 1 OpenMP thread(s) per MPI task -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1200 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 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 CPU = 0.000473022 secs - read_data CPU = 0.0024147 secs -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.00022316 secs - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal ramp(1.0,20.0) - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 500 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.42246 - ghost atom cutoff = 1.42246 - binsize = 0.71123, bins = 51 51 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair soft, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.54981866 0.93548899 0.068440043 1.5532895 1.9232786 - 100 0.45 0.99659327 0.079228519 1.5254468 3.2135679 - 150 0.86965411 0.90456016 0.07493355 1.8484231 4.3821925 - 200 0.45 1.01454 0.10663502 1.5708 4.7598476 - 250 0.79636561 0.82567712 0.12105337 1.7424325 5.4983899 - 300 0.45 0.86475538 0.11819875 1.4325791 5.8554758 - 350 0.72135464 0.70693069 0.10912636 1.5368106 6.0388247 - 400 0.45 0.75067331 0.14165013 1.3419484 6.3840708 - 450 0.64839221 0.62402486 0.14173679 1.4136135 6.4791009 - 500 0.45 0.66669513 0.13695201 1.2532721 6.807146 -Loop time of 0.103162 on 1 procs for 500 steps with 1200 atoms - -Performance: 2093802.885 tau/day, 4846.766 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.068308 | 0.068308 | 0.068308 | 0.0 | 66.21 -Bond | 0.004235 | 0.004235 | 0.004235 | 0.0 | 4.11 -Neigh | 0.014069 | 0.014069 | 0.014069 | 0.0 | 13.64 -Comm | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 1.86 -Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.17 -Modify | 0.011728 | 0.011728 | 0.011728 | 0.0 | 11.37 -Other | | 0.002726 | | | 2.64 - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 197 ave 197 max 197 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3094 ave 3094 max 3094 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3094 -Ave neighs/atom = 2.57833 -Ave special neighs/atom = 0.5 -Neighbor list builds = 52 -Dangerous builds = 0 - -unfix 3 - -# 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 50 - -#dump 1 all atom 2000 dump.micelle - -#dump 2 all image 2000 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -#dump 3 all movie 2000 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -reset_timestep 0 -group solvent molecule 0 -750 atoms in group solvent -group solute subtract all solvent -450 atoms in group solute -unfix 1 -unfix 2 -unfix 4 -fix 1 solvent nve -fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 -fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 -150 rigid bodies with 450 atoms -fix 4 all enforce2d -run 500 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 26 26 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.274 | 5.274 | 5.274 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45318168 -1.3753652 0.13695201 -0.8705807 1.975423 - 50 0.77871641 -1.6955252 0.13695201 -0.92651507 0.64222539 - 100 0.5336062 -1.7124572 0.13695201 -1.1423948 -0.11959696 - 150 0.58789067 -1.7926109 0.13695201 -1.1784877 1.2592743 - 200 0.47864796 -1.8040298 0.13695201 -1.2785752 3.6739793 - 250 0.51124651 -1.8614797 0.13695201 -1.309566 2.5817722 - 300 0.45695639 -1.8708384 0.13695201 -1.3629901 3.0833794 - 350 0.477504 -1.8924359 0.13695201 -1.3679098 -5.1605926 - 400 0.45328205 -1.87754 0.13695201 -1.372674 -4.0355858 - 450 0.47465031 -1.9071924 0.13695201 -1.3849826 3.1949617 - 500 0.45533691 -1.9072316 0.13695201 -1.4006978 0.48079061 -Loop time of 0.178806 on 1 procs for 500 steps with 1200 atoms - -Performance: 1208012.705 tau/day, 2796.326 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.086131 | 0.086131 | 0.086131 | 0.0 | 48.17 -Bond | 0.0042472 | 0.0042472 | 0.0042472 | 0.0 | 2.38 -Neigh | 0.021317 | 0.021317 | 0.021317 | 0.0 | 11.92 -Comm | 0.0025985 | 0.0025985 | 0.0025985 | 0.0 | 1.45 -Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.10 -Modify | 0.061408 | 0.061408 | 0.061408 | 0.0 | 34.34 -Other | | 0.00293 | | | 1.64 - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 416 ave 416 max 416 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 8769 ave 8769 max 8769 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8769 -Ave neighs/atom = 7.3075 -Ave special neighs/atom = 0.5 -Neighbor list builds = 47 -Dangerous builds = 2 -unfix 2 -unfix 4 -unfix 5 -fix 5 solute rigid/small molecule - create bodies CPU = 0.00015378 secs -150 rigid bodies with 450 atoms - 1.30435 = max distance from body owner to body atom -fix 4 all enforce2d -run 500 -Per MPI rank memory allocation (min/avg/max) = 8.64 | 8.64 | 8.64 Mbytes -Step Temp E_pair E_mol TotEng Press - 500 0.45533691 -1.9072316 0.13695201 -1.4006978 2.4545793 - 550 0.45627282 -1.912409 0.13695201 -1.4051155 2.1845065 - 600 0.44734553 -1.8890695 0.13695201 -1.389022 2.3458965 - 650 0.46444648 -1.9042462 0.13695201 -1.3903185 2.1609319 - 700 0.47113236 -1.8977576 0.13695201 -1.3784032 2.2420351 - 750 0.48554548 -1.9253545 0.13695201 -1.3943015 2.143907 - 800 0.46350091 -1.8865749 0.13695201 -1.3734146 2.294431 - 850 0.4766104 -1.9094039 0.13695201 -1.3856031 2.2077157 - 900 0.48988467 -1.9051538 0.13695201 -1.3705787 2.0107056 - 950 0.48351943 -1.9162485 0.13695201 -1.3868399 2.1891332 - 1000 0.49033701 -1.9115165 0.13695201 -1.3765742 2.1508141 -Loop time of 0.166502 on 1 procs for 500 steps with 1200 atoms - -Performance: 1297278.008 tau/day, 3002.958 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.085767 | 0.085767 | 0.085767 | 0.0 | 51.51 -Bond | 0.0042562 | 0.0042562 | 0.0042562 | 0.0 | 2.56 -Neigh | 0.018039 | 0.018039 | 0.018039 | 0.0 | 10.83 -Comm | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 1.44 -Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.11 -Modify | 0.052717 | 0.052717 | 0.052717 | 0.0 | 31.66 -Other | | 0.003141 | | | 1.89 - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 415 ave 415 max 415 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 8743 ave 8743 max 8743 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8743 -Ave neighs/atom = 7.28583 -Ave special neighs/atom = 0.5 -Neighbor list builds = 40 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/micelle/log.29Mar2019.micelle-rigid.g++.4 b/examples/micelle/log.29Mar2019.micelle-rigid.g++.4 deleted file mode 100644 index e65f67a527..0000000000 --- a/examples/micelle/log.29Mar2019.micelle-rigid.g++.4 +++ /dev/null @@ -1,260 +0,0 @@ -LAMMPS (29 Mar 2019) - using 1 OpenMP thread(s) per MPI task -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1200 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 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 CPU = 0.000422001 secs - read_data CPU = 0.00473404 secs -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.000183344 secs - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal ramp(1.0,20.0) - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 500 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.42246 - ghost atom cutoff = 1.42246 - binsize = 0.71123, bins = 51 51 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair soft, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.54981866 0.93548899 0.068440043 1.5532895 1.9232786 - 100 0.45 0.99659327 0.079228519 1.5254468 3.2135679 - 150 0.86965411 0.90456016 0.07493355 1.8484231 4.3821925 - 200 0.45 1.01454 0.10663502 1.5708 4.7598476 - 250 0.79636561 0.82567712 0.12105337 1.7424325 5.4983899 - 300 0.45 0.86475538 0.11819875 1.4325791 5.8554758 - 350 0.72135464 0.70693069 0.10912636 1.5368106 6.0388247 - 400 0.45 0.75067331 0.14165013 1.3419484 6.3840708 - 450 0.64839221 0.62402486 0.14173679 1.4136135 6.4791009 - 500 0.45 0.66669513 0.13695201 1.2532721 6.807146 -Loop time of 0.0426326 on 4 procs for 500 steps with 1200 atoms - -Performance: 5066547.720 tau/day, 11728.120 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.016784 | 0.019254 | 0.022154 | 1.5 | 45.16 -Bond | 0.0010612 | 0.0012558 | 0.0014153 | 0.4 | 2.95 -Neigh | 0.0046048 | 0.0046697 | 0.0047245 | 0.1 | 10.95 -Comm | 0.0064592 | 0.0097114 | 0.012527 | 2.4 | 22.78 -Output | 0.00022507 | 0.00026393 | 0.00033951 | 0.0 | 0.62 -Modify | 0.0041659 | 0.0048084 | 0.0053945 | 0.8 | 11.28 -Other | | 0.002669 | | | 6.26 - -Nlocal: 300 ave 304 max 292 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Nghost: 103.5 ave 108 max 98 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Neighs: 773.5 ave 792 max 735 min -Histogram: 1 0 0 0 0 0 0 0 2 1 - -Total # of neighbors = 3094 -Ave neighs/atom = 2.57833 -Ave special neighs/atom = 0.5 -Neighbor list builds = 52 -Dangerous builds = 0 - -unfix 3 - -# 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 50 - -#dump 1 all atom 2000 dump.micelle - -#dump 2 all image 2000 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -#dump 3 all movie 2000 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -reset_timestep 0 -group solvent molecule 0 -750 atoms in group solvent -group solute subtract all solvent -450 atoms in group solute -unfix 1 -unfix 2 -unfix 4 -fix 1 solvent nve -fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 -fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 -150 rigid bodies with 450 atoms -fix 4 all enforce2d -run 500 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 26 26 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.251 | 5.282 | 5.374 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45318168 -1.3753652 0.13695201 -0.8705807 1.975423 - 50 0.77871641 -1.6955252 0.13695201 -0.92651507 0.64222539 - 100 0.5336062 -1.7124572 0.13695201 -1.1423948 -0.11959696 - 150 0.58789067 -1.7926109 0.13695201 -1.1784877 1.2592743 - 200 0.47864796 -1.8040298 0.13695201 -1.2785752 3.6739793 - 250 0.51124651 -1.8614797 0.13695201 -1.309566 2.5817722 - 300 0.45695639 -1.8708384 0.13695201 -1.3629901 3.0833794 - 350 0.477504 -1.8924359 0.13695201 -1.3679098 -5.1605926 - 400 0.45328205 -1.87754 0.13695201 -1.372674 -4.0355858 - 450 0.47465031 -1.9071924 0.13695201 -1.3849826 3.1949617 - 500 0.45533691 -1.9072316 0.13695201 -1.4006978 0.48079061 -Loop time of 0.0887392 on 4 procs for 500 steps with 1200 atoms - -Performance: 2434100.210 tau/day, 5634.491 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.022611 | 0.022839 | 0.023082 | 0.1 | 25.74 -Bond | 0.0010793 | 0.0011569 | 0.0012515 | 0.2 | 1.30 -Neigh | 0.0064609 | 0.0064996 | 0.0065265 | 0.0 | 7.32 -Comm | 0.0071712 | 0.0073687 | 0.0077734 | 0.3 | 8.30 -Output | 0.00023389 | 0.00025356 | 0.00030327 | 0.0 | 0.29 -Modify | 0.047258 | 0.047683 | 0.048503 | 0.2 | 53.73 -Other | | 0.002938 | | | 3.31 - -Nlocal: 300 ave 309 max 291 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 218.75 ave 223 max 216 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Neighs: 2192.25 ave 2251 max 2113 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 8769 -Ave neighs/atom = 7.3075 -Ave special neighs/atom = 0.5 -Neighbor list builds = 47 -Dangerous builds = 2 -unfix 2 -unfix 4 -unfix 5 -fix 5 solute rigid/small molecule - create bodies CPU = 7.70092e-05 secs -150 rigid bodies with 450 atoms - 1.30435 = max distance from body owner to body atom -fix 4 all enforce2d -run 500 -Per MPI rank memory allocation (min/avg/max) = 8.565 | 8.597 | 8.69 Mbytes -Step Temp E_pair E_mol TotEng Press - 500 0.45533691 -1.9072316 0.13695201 -1.4006978 2.4545793 - 550 0.45627282 -1.912409 0.13695201 -1.4051155 2.1845065 - 600 0.44734553 -1.8890695 0.13695201 -1.389022 2.3458965 - 650 0.46444648 -1.9042462 0.13695201 -1.3903185 2.1609319 - 700 0.47113236 -1.8977576 0.13695201 -1.3784032 2.2420351 - 750 0.48554548 -1.9253545 0.13695201 -1.3943015 2.143907 - 800 0.46350091 -1.8865749 0.13695201 -1.3734146 2.294431 - 850 0.4766104 -1.9094039 0.13695201 -1.3856031 2.2077157 - 900 0.48988467 -1.9051538 0.13695201 -1.3705787 2.0107056 - 950 0.48351942 -1.9162485 0.13695201 -1.3868399 2.1891332 - 1000 0.490337 -1.9115164 0.13695201 -1.3765742 2.1508141 -Loop time of 0.0588261 on 4 procs for 500 steps with 1200 atoms - -Performance: 3671840.233 tau/day, 8499.630 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.022407 | 0.022631 | 0.0229 | 0.1 | 38.47 -Bond | 0.0010669 | 0.0011355 | 0.0012124 | 0.2 | 1.93 -Neigh | 0.0052333 | 0.00528 | 0.0053182 | 0.0 | 8.98 -Comm | 0.0063677 | 0.0066406 | 0.0068488 | 0.2 | 11.29 -Output | 0.00023055 | 0.00024778 | 0.00028086 | 0.0 | 0.42 -Modify | 0.020577 | 0.020651 | 0.020834 | 0.1 | 35.11 -Other | | 0.00224 | | | 3.81 - -Nlocal: 300 ave 303 max 295 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 219 ave 224 max 215 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Neighs: 2185.75 ave 2244 max 2143 min -Histogram: 1 1 0 0 0 1 0 0 0 1 - -Total # of neighbors = 8743 -Ave neighs/atom = 7.28583 -Ave special neighs/atom = 0.5 -Neighbor list builds = 40 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/micelle/log.4Apr2024.micelle-rigid.g++.1 b/examples/micelle/log.4Apr2024.micelle-rigid.g++.1 new file mode 100644 index 0000000000..d3cb98940d --- /dev/null +++ b/examples/micelle/log.4Apr2024.micelle-rigid.g++.1 @@ -0,0 +1,271 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-345-g506bf886ee-modified) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle +Reading data file ... + orthogonal box = (0 0 -0.1) to (35.85686 35.85686 0.1) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 CPU = 0.000 seconds + read_data CPU = 0.005 seconds +special_bonds fene +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 500 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Communication cutoff 1.42246 is shorter than a bond length based estimate of 1.425. This may lead to errors. (../comm.cpp:730) +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard +WARNING: Communication cutoff 1.42246 is shorter than a bond length based estimate of 1.425. This may lead to errors. (../comm.cpp:730) +Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.54981866 0.93548899 0.068440043 1.5532895 1.9232786 + 100 0.45 0.99659327 0.079228519 1.5254468 3.2135679 + 150 0.86965411 0.90456016 0.07493355 1.8484231 4.3821925 + 200 0.45 1.01454 0.10663502 1.5708 4.7598476 + 250 0.79636561 0.82567712 0.12105337 1.7424325 5.4983899 + 300 0.45 0.86475538 0.11819875 1.4325791 5.8554758 + 350 0.72135464 0.70693069 0.10912636 1.5368106 6.0388247 + 400 0.45 0.75067331 0.14165013 1.3419484 6.3840708 + 450 0.64839221 0.62402486 0.14173679 1.4136135 6.4791009 + 500 0.45 0.66669513 0.13695201 1.2532721 6.807146 +Loop time of 0.0365221 on 1 procs for 500 steps with 1200 atoms + +Performance: 5914221.123 tau/day, 13690.327 timesteps/s, 16.428 Matom-step/s +89.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.022939 | 0.022939 | 0.022939 | 0.0 | 62.81 +Bond | 0.00073851 | 0.00073851 | 0.00073851 | 0.0 | 2.02 +Neigh | 0.0078339 | 0.0078339 | 0.0078339 | 0.0 | 21.45 +Comm | 0.00072134 | 0.00072134 | 0.00072134 | 0.0 | 1.98 +Output | 7.1419e-05 | 7.1419e-05 | 7.1419e-05 | 0.0 | 0.20 +Modify | 0.0034868 | 0.0034868 | 0.0034868 | 0.0 | 9.55 +Other | | 0.0007314 | | | 2.00 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 197 ave 197 max 197 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3094 ave 3094 max 3094 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3094 +Ave neighs/atom = 2.5783333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 52 +Dangerous builds = 0 + +unfix 3 + +# 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 50 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +group solvent molecule 0 +750 atoms in group solvent +group solute subtract all solvent +450 atoms in group solute +unfix 1 +unfix 2 +unfix 4 +fix 1 solvent nve +fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 +fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 + 150 rigid bodies with 450 atoms +fix 4 all enforce2d +run 500 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.45318168 -1.3753652 0.13695201 -0.8705807 1.975423 + 50 0.77344732 -1.6944083 0.13695201 -0.92967487 0.58657109 + 100 0.53530681 -1.7006195 0.13695201 -1.1291768 0.11219772 + 150 0.60820175 -1.8071581 0.13695201 -1.176549 1.5161796 + 200 0.49410558 -1.7945459 0.13695201 -1.2565449 4.0469262 + 250 0.52460847 -1.8528672 0.13695201 -1.290108 2.9929445 + 300 0.46596803 -1.8680499 0.13695201 -1.3528872 2.7958851 + 350 0.48831812 -1.8723486 0.13695201 -1.3390451 -4.5106818 + 400 0.46798432 -1.9008529 0.13695201 -1.3840536 -4.3096566 + 450 0.46000658 -1.9081144 0.13695201 -1.3977904 3.3360611 + 500 0.45822409 -1.9077531 0.13695201 -1.3988759 0.45428738 +Loop time of 0.0650638 on 1 procs for 500 steps with 1200 atoms + +Performance: 3319817.322 tau/day, 7684.762 timesteps/s, 9.222 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.027565 | 0.027565 | 0.027565 | 0.0 | 42.37 +Bond | 0.0007043 | 0.0007043 | 0.0007043 | 0.0 | 1.08 +Neigh | 0.012724 | 0.012724 | 0.012724 | 0.0 | 19.56 +Comm | 0.00091442 | 0.00091442 | 0.00091442 | 0.0 | 1.41 +Output | 6.004e-05 | 6.004e-05 | 6.004e-05 | 0.0 | 0.09 +Modify | 0.022329 | 0.022329 | 0.022329 | 0.0 | 34.32 +Other | | 0.0007666 | | | 1.18 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 411 ave 411 max 411 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8759 ave 8759 max 8759 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8759 +Ave neighs/atom = 7.2991667 +Ave special neighs/atom = 0.5 +Neighbor list builds = 46 +Dangerous builds = 2 +unfix 2 +unfix 4 +unfix 5 +fix 5 solute rigid/small molecule + create bodies CPU = 0.000 seconds + 150 rigid bodies with 450 atoms + 1.3043524 = max distance from body owner to body atom +fix 4 all enforce2d +run 500 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 9.306 | 9.306 | 9.306 Mbytes + Step Temp E_pair E_mol TotEng Press + 500 0.45822409 -1.9077531 0.13695201 -1.3988759 2.4509752 + 550 0.46736204 -1.9141964 0.13695201 -1.3979022 2.1695662 + 600 0.47872194 -1.9232781 0.13695201 -1.3977635 2.0058379 + 650 0.47491575 -1.9224109 0.13695201 -1.3999857 2.0637789 + 700 0.44714331 -1.8990682 0.13695201 -1.3991848 2.4863082 + 750 0.49089274 -1.9231004 0.13695201 -1.3877071 2.123147 + 800 0.4753839 -1.8959698 0.13695201 -1.3731645 2.3030481 + 850 0.46870816 -1.8972225 0.13695201 -1.3798357 2.2464703 + 900 0.49610454 -1.9070748 0.13695201 -1.3674513 2.2196388 + 950 0.4773035 -1.8925765 0.13695201 -1.3682132 2.3534786 + 1000 0.50413702 -1.9292393 0.13695201 -1.383096 2.1630988 +Loop time of 0.0592806 on 1 procs for 500 steps with 1200 atoms + +Performance: 3643690.276 tau/day, 8434.468 timesteps/s, 10.121 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.026866 | 0.026866 | 0.026866 | 0.0 | 45.32 +Bond | 0.00071863 | 0.00071863 | 0.00071863 | 0.0 | 1.21 +Neigh | 0.010927 | 0.010927 | 0.010927 | 0.0 | 18.43 +Comm | 0.00084187 | 0.00084187 | 0.00084187 | 0.0 | 1.42 +Output | 6.8106e-05 | 6.8106e-05 | 6.8106e-05 | 0.0 | 0.11 +Modify | 0.019075 | 0.019075 | 0.019075 | 0.0 | 32.18 +Other | | 0.000783 | | | 1.32 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 417 ave 417 max 417 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8654 ave 8654 max 8654 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8654 +Ave neighs/atom = 7.2116667 +Ave special neighs/atom = 0.5 +Neighbor list builds = 39 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/micelle/log.4Apr2024.micelle-rigid.g++.4 b/examples/micelle/log.4Apr2024.micelle-rigid.g++.4 new file mode 100644 index 0000000000..ce15cfec21 --- /dev/null +++ b/examples/micelle/log.4Apr2024.micelle-rigid.g++.4 @@ -0,0 +1,272 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-345-g506bf886ee-modified) +WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle +Reading data file ... + orthogonal box = (0 0 -0.1) to (35.85686 35.85686 0.1) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 CPU = 0.000 seconds + read_data CPU = 0.004 seconds +special_bonds fene +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 500 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Communication cutoff 1.42246 is shorter than a bond length based estimate of 1.425. This may lead to errors. (../comm.cpp:730) +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard +WARNING: Communication cutoff 1.42246 is shorter than a bond length based estimate of 1.425. This may lead to errors. (../comm.cpp:730) +Per MPI rank memory allocation (min/avg/max) = 4.126 | 4.126 | 4.127 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.54981866 0.93548899 0.068440043 1.5532895 1.9232786 + 100 0.45 0.99659327 0.079228519 1.5254468 3.2135679 + 150 0.86965411 0.90456016 0.07493355 1.8484231 4.3821925 + 200 0.45 1.01454 0.10663502 1.5708 4.7598476 + 250 0.79636561 0.82567712 0.12105337 1.7424325 5.4983899 + 300 0.45 0.86475538 0.11819875 1.4325791 5.8554758 + 350 0.72135464 0.70693069 0.10912636 1.5368106 6.0388247 + 400 0.45 0.75067331 0.14165013 1.3419484 6.3840708 + 450 0.64839221 0.62402486 0.14173679 1.4136135 6.4791009 + 500 0.45 0.66669513 0.13695201 1.2532721 6.807146 +Loop time of 0.0138659 on 4 procs for 500 steps with 1200 atoms + +Performance: 15577811.312 tau/day, 36059.748 timesteps/s, 43.272 Matom-step/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0053896 | 0.0057144 | 0.0060899 | 0.4 | 41.21 +Bond | 0.00020074 | 0.00021422 | 0.00022291 | 0.0 | 1.54 +Neigh | 0.0025301 | 0.0025401 | 0.0025501 | 0.0 | 18.32 +Comm | 0.0031194 | 0.0035074 | 0.0038196 | 0.4 | 25.30 +Output | 6.4137e-05 | 6.7743e-05 | 7.7909e-05 | 0.0 | 0.49 +Modify | 0.0013391 | 0.0013582 | 0.0013972 | 0.1 | 9.80 +Other | | 0.0004638 | | | 3.34 + +Nlocal: 300 ave 304 max 292 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Nghost: 103.5 ave 108 max 98 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 773.5 ave 792 max 735 min +Histogram: 1 0 0 0 0 0 0 0 2 1 + +Total # of neighbors = 3094 +Ave neighs/atom = 2.5783333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 52 +Dangerous builds = 0 + +unfix 3 + +# 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 50 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +group solvent molecule 0 +750 atoms in group solvent +group solute subtract all solvent +450 atoms in group solute +unfix 1 +unfix 2 +unfix 4 +fix 1 solvent nve +fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 +fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 + 150 rigid bodies with 450 atoms +fix 4 all enforce2d +run 500 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0.45318168 -1.3753652 0.13695201 -0.8705807 1.975423 + 50 0.77344732 -1.6944083 0.13695201 -0.92967487 0.58657109 + 100 0.53530681 -1.7006195 0.13695201 -1.1291768 0.11219772 + 150 0.60820175 -1.8071581 0.13695201 -1.176549 1.5161796 + 200 0.49410558 -1.7945459 0.13695201 -1.2565449 4.0469262 + 250 0.52460847 -1.8528672 0.13695201 -1.290108 2.9929445 + 300 0.46596803 -1.8680499 0.13695201 -1.3528872 2.7958851 + 350 0.48831812 -1.8723486 0.13695201 -1.3390451 -4.5106818 + 400 0.46798432 -1.9008529 0.13695201 -1.3840536 -4.3096566 + 450 0.46000658 -1.9081144 0.13695201 -1.3977904 3.3360611 + 500 0.45822409 -1.9077531 0.13695201 -1.3988759 0.45428738 +Loop time of 0.0381773 on 4 procs for 500 steps with 1200 atoms + +Performance: 5657810.772 tau/day, 13096.784 timesteps/s, 15.716 Matom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0059651 | 0.0062314 | 0.0066404 | 0.3 | 16.32 +Bond | 0.00021057 | 0.00022477 | 0.0002333 | 0.0 | 0.59 +Neigh | 0.0041424 | 0.0041487 | 0.0041512 | 0.0 | 10.87 +Comm | 0.004264 | 0.0047244 | 0.0050297 | 0.4 | 12.37 +Output | 8.2396e-05 | 8.6559e-05 | 9.6749e-05 | 0.0 | 0.23 +Modify | 0.021833 | 0.021946 | 0.022094 | 0.1 | 57.48 +Other | | 0.0008157 | | | 2.14 + +Nlocal: 300 ave 303 max 296 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 216.25 ave 219 max 214 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 2189.75 ave 2205 max 2173 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 8759 +Ave neighs/atom = 7.2991667 +Ave special neighs/atom = 0.5 +Neighbor list builds = 46 +Dangerous builds = 2 +unfix 2 +unfix 4 +unfix 5 +fix 5 solute rigid/small molecule + create bodies CPU = 0.000 seconds + 150 rigid bodies with 450 atoms + 1.3043524 = max distance from body owner to body atom +fix 4 all enforce2d +run 500 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 9.233 | 9.233 | 9.234 Mbytes + Step Temp E_pair E_mol TotEng Press + 500 0.45822409 -1.9077531 0.13695201 -1.3988759 2.4509752 + 550 0.46736204 -1.9141964 0.13695201 -1.3979022 2.1695662 + 600 0.47872194 -1.9232781 0.13695201 -1.3977635 2.0058379 + 650 0.47491575 -1.9224109 0.13695201 -1.3999857 2.0637789 + 700 0.44714331 -1.8990682 0.13695201 -1.3991848 2.4863082 + 750 0.49089274 -1.9231004 0.13695201 -1.3877071 2.123147 + 800 0.4753839 -1.8959698 0.13695201 -1.3731645 2.3030481 + 850 0.46870816 -1.8972225 0.13695201 -1.3798357 2.2464703 + 900 0.49610454 -1.9070748 0.13695201 -1.3674513 2.2196388 + 950 0.4773035 -1.8925765 0.13695201 -1.3682132 2.3534786 + 1000 0.50413702 -1.9292393 0.13695201 -1.383096 2.1630987 +Loop time of 0.0236819 on 4 procs for 500 steps with 1200 atoms + +Performance: 9120883.727 tau/day, 21113.157 timesteps/s, 25.336 Matom-step/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0058656 | 0.0059718 | 0.0061355 | 0.1 | 25.22 +Bond | 0.0002083 | 0.00022447 | 0.00023485 | 0.0 | 0.95 +Neigh | 0.0035477 | 0.0035644 | 0.0035824 | 0.0 | 15.05 +Comm | 0.0041037 | 0.0042227 | 0.0043024 | 0.1 | 17.83 +Output | 7.4355e-05 | 7.8273e-05 | 8.7777e-05 | 0.0 | 0.33 +Modify | 0.008976 | 0.0090549 | 0.0091663 | 0.1 | 38.24 +Other | | 0.0005654 | | | 2.39 + +Nlocal: 300 ave 306 max 295 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 221 ave 226 max 217 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 2163.5 ave 2271 max 2100 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 8654 +Ave neighs/atom = 7.2116667 +Ave special neighs/atom = 0.5 +Neighbor list builds = 39 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 7a63c52220..f4b82e1fd2 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -1234,11 +1234,6 @@ void FixRigid::enforce2d() angmom[ibody][1] = 0.0; omega[ibody][0] = 0.0; omega[ibody][1] = 0.0; - if (langflag && langextra) { - langextra[ibody][2] = 0.0; - langextra[ibody][3] = 0.0; - langextra[ibody][4] = 0.0; - } } } @@ -1958,6 +1953,8 @@ void FixRigid::setup_bodies_static() // diagonalize inertia tensor for each body via Jacobi rotations // inertia = 3 eigenvalues = principal moments of inertia + // request that jacobi3() return them in ascending order, + /// so that in 2d last evector is z-axis // evectors and exzy_space = 3 evectors = principal axes of rigid body int ierror; @@ -1972,7 +1969,7 @@ void FixRigid::setup_bodies_static() tensor[0][2] = tensor[2][0] = all[ibody][4]; tensor[0][1] = tensor[1][0] = all[ibody][5]; - ierror = MathEigen::jacobi3(tensor,inertia[ibody],evectors); + ierror = MathEigen::jacobi3(tensor,inertia[ibody],evectors,1); if (ierror) error->all(FLERR, "Insufficient Jacobi rotations for rigid body"); @@ -1986,6 +1983,22 @@ void FixRigid::setup_bodies_static() ez_space[ibody][1] = evectors[1][2]; ez_space[ibody][2] = evectors[2][2]; + // for 2d, ensure that evector along z axis is last + // necessary so that quaternion is a simple rotation around +z axis + // or a 180 degree rotation for a -z axis + // otherwise richardson() method for a body with a tiny evalue (near-linear) + // may not preserve the correct z-aligned quat and associated evectors + // over time due to round-off accumulation + + if (domain->dimension == 2) { + if (fabs(ez_space[ibody][0]) > EPSILON || fabs(ez_space[ibody][1]) > EPSILON) { + std::swap(inertia[ibody][1],inertia[ibody][2]); + std::swap(ey_space[ibody][0],ez_space[ibody][0]); + std::swap(ey_space[ibody][1],ez_space[ibody][1]); + std::swap(ey_space[ibody][2],ez_space[ibody][2]); + } + } + // if any principal moment < scaled EPSILON, set to 0.0 double max; diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 9e185a4de2..cb12bd96f7 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -1110,11 +1110,6 @@ void FixRigidSmall::enforce2d() b->angmom[1] = 0.0; b->omega[0] = 0.0; b->omega[1] = 0.0; - if (langflag && langextra) { - langextra[ibody][2] = 0.0; - langextra[ibody][3] = 0.0; - langextra[ibody][4] = 0.0; - } } } @@ -2102,6 +2097,8 @@ void FixRigidSmall::setup_bodies_static() // diagonalize inertia tensor for each body via Jacobi rotations // inertia = 3 eigenvalues = principal moments of inertia + // request that jacobi3() returns them in ascending order, + // so that in 2d last evector is z-axis // evectors and exzy_space = 3 evectors = principal axes of rigid body int ierror; @@ -2118,7 +2115,7 @@ void FixRigidSmall::setup_bodies_static() tensor[0][1] = tensor[1][0] = itensor[ibody][5]; inertia = body[ibody].inertia; - ierror = MathEigen::jacobi3(tensor,inertia,evectors); + ierror = MathEigen::jacobi3(tensor,inertia,evectors,1); if (ierror) error->all(FLERR, "Insufficient Jacobi rotations for rigid body"); ex = body[ibody].ex_space; @@ -2134,6 +2131,22 @@ void FixRigidSmall::setup_bodies_static() ez[1] = evectors[1][2]; ez[2] = evectors[2][2]; + // for 2d, ensure that evector along z axis is last + // necessary so that quaternion is a simple rotation around +z axis + // or a 180 degree rotation for a -z axis + // otherwise richardson() method for a body with a tiny evalue (near-linear) + // may not preserve the correct z-aligned quat and associated evectors + // over time due to round-off accumulation + + if (domain->dimension == 2) { + if (fabs(ez[0]) > EPSILON || fabs(ez[1]) > EPSILON) { + std::swap(inertia[1],inertia[2]); + std::swap(ey[0],ez[0]); + std::swap(ey[1],ez[1]); + std::swap(ey[2],ez[2]); + } + } + // if any principal moment < scaled EPSILON, set to 0.0 double max; @@ -2156,6 +2169,7 @@ void FixRigidSmall::setup_bodies_static() // convert geometric center position to principal axis coordinates // xcm is wrapped, but xgc is not initially + xcm = body[ibody].xcm; xgc = body[ibody].xgc; double delta[3]; diff --git a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml index e28e0abb08..e434ace375 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:10 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,65 +15,65 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -1.4245356937318884e+03 -1.4496493315649691e+03 -3.6144360984224995e+03 8.4840626828644076e+02 2.0318336761611761e+02 -6.0622397707970140e+02 -global_scalar: 15.711521423178082 + -1.4245356937318909e+03 -1.4496493315649632e+03 -3.6144360984225123e+03 8.4840626828644361e+02 2.0318336761612773e+02 -6.0622397707969583e+02 +global_scalar: 15.711521423178084 run_pos: ! |2 - 1 -2.7899546863891400e-01 2.4731857340328229e+00 -1.7290667740242271e-01 - 2 3.0296221610264262e-01 2.9517129916957545e+00 -8.5798904387773245e-01 - 3 -6.9368802364134741e-01 1.2445115421754194e+00 -6.2281111198650418e-01 - 4 -1.5764879647103154e+00 1.4919714415841279e+00 -1.2492069414674623e+00 - 5 -8.9434512967429969e-01 9.3651699743511030e-01 4.0191726558261276e-01 - 6 2.9454439634451712e-01 2.2724545792544038e-01 -1.2845195053960268e+00 - 7 3.4049112903270051e-01 -9.4655678322458359e-03 -2.4634480020857055e+00 - 8 1.1644354555804874e+00 -4.8367776650961336e-01 -6.7663643940735863e-01 - 9 1.3781717822696469e+00 -2.5332509530010694e-01 2.6864954436590061e-01 - 10 2.0186368606041896e+00 -1.4285861423625796e+00 -9.6712491252780131e-01 - 11 1.7929137227577452e+00 -1.9875455388407426e+00 -1.8836565352266534e+00 - 12 3.0032775230399604e+00 -4.8983022415174027e-01 -1.6190248017343642e+00 - 13 4.0448964162125947e+00 -9.0213155122391020e-01 -1.6385398399479558e+00 - 14 2.6035151245015822e+00 -4.0874995493219213e-01 -2.6555999074786607e+00 - 15 2.9761196776172318e+00 5.6287237454108674e-01 -1.2442626196083388e+00 - 16 2.6517373021566168e+00 -2.3957035508393707e+00 3.3389262100692263e-02 - 17 2.2311114924744970e+00 -2.1018393228798513e+00 1.1496088522377543e+00 - 18 2.1390642573201784e+00 3.0164773560693781e+00 -3.5143984803853878e+00 - 19 1.5353246655146278e+00 2.6305911186316133e+00 -4.2455871034737074e+00 - 20 2.7649421538938390e+00 3.6818603528430849e+00 -3.9364115785985550e+00 - 21 4.9043112657298877e+00 -4.0774268210397882e+00 -3.6200836396129836e+00 - 22 4.3665322424283310e+00 -4.2075138112953594e+00 -4.4636587264885881e+00 - 23 5.7355405581985188e+00 -3.5789558641908918e+00 -3.8805763324089981e+00 - 24 2.0692780332810115e+00 3.1504920436416004e+00 3.1571131300668789e+00 - 25 1.3007297593169076e+00 3.2745259354179481e+00 2.5110163874103675e+00 - 26 2.5819416446099739e+00 4.0104903120756576e+00 3.2150249624526035e+00 + 1 -2.7899546863891755e-01 2.4731857340328198e+00 -1.7290667740241461e-01 + 2 3.0296221610263996e-01 2.9517129916957550e+00 -8.5798904387772190e-01 + 3 -6.9368802364134963e-01 1.2445115421754176e+00 -6.2281111198650141e-01 + 4 -1.5764879647103172e+00 1.4919714415841279e+00 -1.2492069414674598e+00 + 5 -8.9434512967430235e-01 9.3651699743510453e-01 4.0191726558261442e-01 + 6 2.9454439634451712e-01 2.2724545792544146e-01 -1.2845195053960266e+00 + 7 3.4049112903270240e-01 -9.4655678322404235e-03 -2.4634480020857055e+00 + 8 1.1644354555804877e+00 -4.8367776650961403e-01 -6.7663643940735962e-01 + 9 1.3781717822696455e+00 -2.5332509530011083e-01 2.6864954436590072e-01 + 10 2.0186368606041905e+00 -1.4285861423625785e+00 -9.6712491252780486e-01 + 11 1.7929137227577487e+00 -1.9875455388407386e+00 -1.8836565352266592e+00 + 12 3.0032775230399622e+00 -4.8983022415173583e-01 -1.6190248017343625e+00 + 13 4.0448964162125964e+00 -9.0213155122390454e-01 -1.6385398399479547e+00 + 14 2.6035151245015857e+00 -4.0874995493218413e-01 -2.6555999074786598e+00 + 15 2.9761196776172323e+00 5.6287237454109007e-01 -1.2442626196083335e+00 + 16 2.6517373021566182e+00 -2.3957035508393734e+00 3.3389262100686046e-02 + 17 2.2311114924744961e+00 -2.1018393228798584e+00 1.1496088522377494e+00 + 18 2.1390642573201792e+00 3.0164773560693803e+00 -3.5143984803853883e+00 + 19 1.5353246655146293e+00 2.6305911186316160e+00 -4.2455871034737100e+00 + 20 2.7649421538938399e+00 3.6818603528430875e+00 -3.9364115785985545e+00 + 21 4.9043112657298966e+00 -4.0774268210397882e+00 -3.6200836396129850e+00 + 22 4.3665322424283417e+00 -4.2075138112953612e+00 -4.4636587264885925e+00 + 23 5.7355405581985277e+00 -3.5789558641908901e+00 -3.8805763324089995e+00 + 24 2.0692780332810012e+00 3.1504920436415969e+00 3.1571131300668829e+00 + 25 1.3007297593168976e+00 3.2745259354179459e+00 2.5110163874103693e+00 + 26 2.5819416446099637e+00 4.0104903120756576e+00 3.2150249624526102e+00 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 4.7093289825842508e-04 2.6351122778447809e-04 -4.4905093064114883e-04 - 2 4.9594625316470506e-04 9.4561370489630299e-05 -5.4581359894047775e-04 - 3 3.3306085115756103e-04 2.3224943880673259e-04 -2.3659455671746018e-04 - 4 3.3692327392261152e-04 2.1926810694051179e-04 -2.4716631558862516e-04 - 5 3.3642542694186002e-04 4.1797578013265738e-04 -1.8011341766657675e-04 - 6 2.0926869754934769e-04 2.6449308951578185e-05 -1.0508938983871811e-04 - 7 1.4629043007907940e-04 -1.6873376665350122e-04 -6.8354048774350921e-05 - 8 1.5844101624224881e-04 3.7728761273999780e-05 -1.9162715667090996e-05 - 9 2.1299362072601952e-04 1.6917140529157474e-04 -6.3528165037845483e-05 - 10 5.4261629412254495e-05 -9.4655528376811482e-05 1.0511362869146690e-04 - 11 -3.2194160796502724e-05 -2.2025095264758716e-04 2.0300202946212429e-04 - 12 1.2640586304750378e-04 -2.9851080445665107e-04 -7.9476371818245798e-05 - 13 8.4523575162142608e-05 -4.0583135407330561e-04 -4.7551111331700511e-05 - 14 9.9954050381270972e-05 -4.2610816481298294e-04 -7.9255633594379530e-05 - 15 2.4417481119789862e-04 -2.3521002264677992e-04 -2.4875318161048917e-04 - 16 -9.0958138549664992e-06 3.7774817121222391e-06 2.4035199548835096e-04 - 17 5.7507224523612230e-05 2.2629217444843764e-04 2.0686920072684822e-04 - 18 2.9220264989359833e-04 -6.2478376436796265e-04 8.4222594596602366e-04 - 19 2.0572616567799188e-04 -5.0334424271726639e-04 8.4953929443210648e-04 - 20 4.1224811789513022e-04 -7.4115205416011554e-04 8.3678612337507920e-04 - 21 -1.0671858777656393e-03 -1.1531171045499515e-03 7.3720674900162159e-04 - 22 -1.1066511338291710e-03 -1.0433933757600460e-03 7.4544544325708573e-04 - 23 -9.7629260480941525e-04 -1.3100872491594103e-03 7.2687284219704804e-04 - 24 4.3308126651259312e-04 -6.6527658087322801e-04 8.4451298670663606e-04 - 25 4.4565811905442889e-04 -5.1298436273584285e-04 8.5878867884521559e-04 - 26 5.9865972692022765e-04 -7.6385263287080381e-04 8.4259943226842166e-04 + 1 4.7093289825842437e-04 2.6351122778447999e-04 -4.4905093064114823e-04 + 2 4.9594625316470473e-04 9.4561370489632928e-05 -5.4581359894047732e-04 + 3 3.3306085115756054e-04 2.3224943880673362e-04 -2.3659455671746045e-04 + 4 3.3692327392261130e-04 2.1926810694051292e-04 -2.4716631558862576e-04 + 5 3.3642542694185899e-04 4.1797578013265770e-04 -1.8011341766657654e-04 + 6 2.0926869754934769e-04 2.6449308951579106e-05 -1.0508938983871929e-04 + 7 1.4629043007908003e-04 -1.6873376665349995e-04 -6.8354048774352968e-05 + 8 1.5844101624224859e-04 3.7728761274000288e-05 -1.9162715667092141e-05 + 9 2.1299362072601887e-04 1.6917140529157517e-04 -6.3528165037845917e-05 + 10 5.4261629412254576e-05 -9.4655528376811157e-05 1.0511362869146505e-04 + 11 -3.2194160796502236e-05 -2.2025095264758700e-04 2.0300202946212152e-04 + 12 1.2640586304750429e-04 -2.9851080445664956e-04 -7.9476371818247574e-05 + 13 8.4523575162143312e-05 -4.0583135407330399e-04 -4.7551111331702557e-05 + 14 9.9954050381271961e-05 -4.2610816481298121e-04 -7.9255633594381943e-05 + 15 2.4417481119789894e-04 -2.3521002264677784e-04 -2.4875318161049020e-04 + 16 -9.0958138549668516e-06 3.7774817121217089e-06 2.4035199548834928e-04 + 17 5.7507224523611227e-05 2.2629217444843685e-04 2.0686920072684740e-04 + 18 2.9220264989359860e-04 -6.2478376436796244e-04 8.4222594596602409e-04 + 19 2.0572616567799204e-04 -5.0334424271726607e-04 8.4953929443210702e-04 + 20 4.1224811789513060e-04 -7.4115205416011543e-04 8.3678612337507964e-04 + 21 -1.0671858777656406e-03 -1.1531171045499533e-03 7.3720674900162007e-04 + 22 -1.1066511338291734e-03 -1.0433933757600477e-03 7.4544544325708432e-04 + 23 -9.7629260480941644e-04 -1.3100872491594124e-03 7.2687284219704641e-04 + 24 4.3308126651259382e-04 -6.6527658087322671e-04 8.4451298670663671e-04 + 25 4.4565811905442982e-04 -5.1298436273584133e-04 8.5878867884521635e-04 + 26 5.9865972692022961e-04 -7.6385263287080262e-04 8.4259943226842242e-04 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml index d667942e49..e871a351f6 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:10 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,8 +15,8 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -4.9200116134789873e+01 -2.6907707565987707e+01 -6.0080860422278581e+00 -2.5620423972101300e+01 -1.3450224059983967e+01 -1.4947288487003760e+00 -global_scalar: 18.3405601674144 + -4.9200116134788615e+01 -2.6907707565987401e+01 -6.0080860422276308e+00 -2.5620423972100241e+01 -1.3450224059984270e+01 -1.4947288487006070e+00 +global_scalar: 18.340560167414402 run_pos: ! |2 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 @@ -34,15 +35,15 @@ run_pos: ! |2 15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 - 18 2.1392027588271301e+00 3.0171068018412779e+00 -3.5144628518856349e+00 - 19 1.5366124997074571e+00 2.6286809834111748e+00 -4.2452547844370221e+00 - 20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352554e+00 - 21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515904e+00 - 22 4.3655322291888483e+00 -4.2084949965552561e+00 -4.4622011117402334e+00 - 23 5.7380414793463101e+00 -3.5841969195032672e+00 -3.8827839830470219e+00 + 18 2.1392027588271301e+00 3.0171068018412783e+00 -3.5144628518856353e+00 + 19 1.5366124997074575e+00 2.6286809834111740e+00 -4.2452547844370221e+00 + 20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352558e+00 + 21 4.9036621347791236e+00 -4.0757648442838548e+00 -3.6192617654515908e+00 + 22 4.3655322291888474e+00 -4.2084949965552561e+00 -4.4622011117402343e+00 + 23 5.7380414793463110e+00 -3.5841969195032672e+00 -3.8827839830470219e+00 24 2.0701314765323930e+00 3.1499370533342330e+00 3.1565324852522938e+00 - 25 1.3030170721374779e+00 3.2711173927682249e+00 2.5081940917429768e+00 - 26 2.5776230782480045e+00 4.0127347068243875e+00 3.2182355138709275e+00 + 25 1.3030170721374787e+00 3.2711173927682244e+00 2.5081940917429759e+00 + 26 2.5776230782480041e+00 4.0127347068243884e+00 3.2182355138709284e+00 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 @@ -64,15 +65,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 3.6149625095704914e-04 -3.1032459262908286e-04 8.1043030117346052e-04 - 19 8.5103884665345452e-04 -1.4572280596788108e-03 1.0163621287634116e-03 - 20 -6.5204659278590683e-04 4.3989037444289853e-04 4.9909839028507901e-04 - 21 -1.3888125881903923e-03 -3.1978049143082385e-04 1.1455681499836646e-03 - 22 -1.6084223477729510e-03 -1.5355394240821117e-03 1.4772010826232375e-03 - 23 2.6392672378805124e-04 -3.9375414431174821e-03 -3.6991583139728095e-04 - 24 8.6062827067890247e-04 -9.4179873474469237e-04 5.5396395550012453e-04 - 25 1.5933645477487538e-03 -2.2139156625681695e-03 -5.5078029695647401e-04 - 26 -1.5679561743998840e-03 3.5146224354726100e-04 2.4446924193334478e-03 + 18 3.6149625095704849e-04 -3.1032459262908286e-04 8.1043030117346052e-04 + 19 8.5103884665345473e-04 -1.4572280596788095e-03 1.0163621287634121e-03 + 20 -6.5204659278590661e-04 4.3989037444289755e-04 4.9909839028507901e-04 + 21 -1.3888125881903906e-03 -3.1978049143082342e-04 1.1455681499836646e-03 + 22 -1.6084223477729526e-03 -1.5355394240821163e-03 1.4772010826232394e-03 + 23 2.6392672378804821e-04 -3.9375414431174795e-03 -3.6991583139728377e-04 + 24 8.6062827067890269e-04 -9.4179873474469291e-04 5.5396395550012388e-04 + 25 1.5933645477487551e-03 -2.2139156625681673e-03 -5.5078029695647250e-04 + 26 -1.5679561743998888e-03 3.5146224354726068e-04 2.4446924193334487e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml index 304db9fd60..672bf8946c 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:11 2024 epsilon: 5e-12 skip_tests: prerequisites: ! | @@ -15,8 +16,8 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -4.9200116134788658e+01 -2.6907707565985344e+01 -6.0080860422268874e+00 -2.5620423972099733e+01 -1.3450224059983656e+01 -1.4947288487000705e+00 -global_scalar: 18.340560167414306 + -4.9200116134789653e+01 -2.6907707565986087e+01 -6.0080860422267843e+00 -2.5620423972100063e+01 -1.3450224059983270e+01 -1.4947288486998982e+00 +global_scalar: 18.340560167414335 run_pos: ! |2 1 -2.7993683669226854e-01 2.4726588069312836e+00 -1.7200860244148508e-01 2 3.0197083955402171e-01 2.9515239068888608e+00 -8.5689735572907555e-01 @@ -36,14 +37,14 @@ run_pos: ! |2 16 2.6517554244980301e+00 -2.3957110424978438e+00 3.2908335999177751e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 18 2.1392027588271310e+00 3.0171068018412779e+00 -3.5144628518856349e+00 - 19 1.5366124997074566e+00 2.6286809834111740e+00 -4.2452547844370239e+00 + 19 1.5366124997074584e+00 2.6286809834111722e+00 -4.2452547844370230e+00 20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352558e+00 - 21 4.9036621347791245e+00 -4.0757648442838557e+00 -3.6192617654515900e+00 - 22 4.3655322291888465e+00 -4.2084949965552569e+00 -4.4622011117402334e+00 + 21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515900e+00 + 22 4.3655322291888465e+00 -4.2084949965552578e+00 -4.4622011117402343e+00 23 5.7380414793463101e+00 -3.5841969195032686e+00 -3.8827839830470232e+00 24 2.0701314765323913e+00 3.1499370533342308e+00 3.1565324852522920e+00 - 25 1.3030170721374770e+00 3.2711173927682236e+00 2.5081940917429755e+00 - 26 2.5776230782480054e+00 4.0127347068243875e+00 3.2182355138709262e+00 + 25 1.3030170721374779e+00 3.2711173927682236e+00 2.5081940917429755e+00 + 26 2.5776230782480036e+00 4.0127347068243875e+00 3.2182355138709280e+00 27 -1.9613581876744357e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678509e+00 29 -1.3108232656499084e+00 -3.5992986322410765e+00 2.2680459788743512e+00 @@ -65,15 +66,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 3.6149625095704681e-04 -3.1032459262907857e-04 8.1043030117346074e-04 - 19 8.5103884665345820e-04 -1.4572280596788108e-03 1.0163621287634073e-03 - 20 -6.5204659278590271e-04 4.3989037444289630e-04 4.9909839028508215e-04 - 21 -1.3888125881903852e-03 -3.1978049143082049e-04 1.1455681499836594e-03 - 22 -1.6084223477729513e-03 -1.5355394240820970e-03 1.4772010826232351e-03 - 23 2.6392672378803975e-04 -3.9375414431174569e-03 -3.6991583139727910e-04 - 24 8.6062827067889835e-04 -9.4179873474469346e-04 5.5396395550012518e-04 - 25 1.5933645477487516e-03 -2.2139156625681669e-03 -5.5078029695647542e-04 - 26 -1.5679561743998831e-03 3.5146224354726187e-04 2.4446924193334495e-03 + 18 3.6149625095704659e-04 -3.1032459262907825e-04 8.1043030117346085e-04 + 19 8.5103884665346059e-04 -1.4572280596788099e-03 1.0163621287634082e-03 + 20 -6.5204659278590227e-04 4.3989037444289446e-04 4.9909839028508150e-04 + 21 -1.3888125881903869e-03 -3.1978049143081757e-04 1.1455681499836596e-03 + 22 -1.6084223477729556e-03 -1.5355394240821013e-03 1.4772010826232407e-03 + 23 2.6392672378803953e-04 -3.9375414431174656e-03 -3.6991583139727423e-04 + 24 8.6062827067889998e-04 -9.4179873474469411e-04 5.5396395550012377e-04 + 25 1.5933645477487516e-03 -2.2139156625681634e-03 -5.5078029695647109e-04 + 26 -1.5679561743998922e-03 3.5146224354726068e-04 2.4446924193334543e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml index c80a70b428..16ba7c079d 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:11 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,38 +15,38 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |2- - 4.3578059172167876e+01 1.7275105166465000e+01 6.7372361276631054e+01 5.1985075049901745e+01 -2.0990677389800993e+01 -7.5321398101844359e+00 -global_scalar: 29.023636440847998 + 4.3578059175768836e+01 1.7275105168781163e+01 6.7372361277896715e+01 5.1985075050485008e+01 -2.0990677388216337e+01 -7.5321398110797180e+00 +global_scalar: 29.023636439584656 run_pos: ! |2 - 1 -6.3472039825517168e-01 3.0113983126282058e+00 -8.8148450172235826e-02 - 2 6.4798884173500326e-02 3.5870486860057795e+00 -9.1146271255434463e-01 - 3 -1.1328967478840362e+00 1.5344674077762583e+00 -6.2949567786977667e-01 - 4 -2.1941320441841130e+00 1.8319737599530370e+00 -1.3824693495474225e+00 - 5 -1.3741175247360697e+00 1.1637763350569887e+00 6.0220861483086097e-01 - 6 5.5368589242158706e-02 3.1209253712244411e-01 -1.4252606627467266e+00 - 7 1.1075313780270069e-01 2.8008314824797154e-02 -2.8425552056438050e+00 - 8 1.1011987966104080e+00 -5.4254536577068713e-01 -6.9472264392660854e-01 - 9 1.3580030945401020e+00 -2.6595138115345840e-01 4.4172536708297194e-01 - 10 2.1282964643831388e+00 -1.6781145595676907e+00 -1.0442216631471304e+00 - 11 1.8571593172391605e+00 -2.3497452731071471e+00 -2.1462323657665392e+00 - 12 3.3117732698469986e+00 -5.4913311816190635e-01 -1.8274356036322548e+00 - 13 4.5640183918453143e+00 -1.0445083545907554e+00 -1.8509716390298214e+00 - 14 2.8312769330518019e+00 -4.5135848464344086e-01 -3.0735173792331993e+00 - 15 3.2788434490964296e+00 7.1618295543695254e-01 -1.3765217601452289e+00 - 16 2.8895075000232158e+00 -2.8409365554010479e+00 1.5818504152554702e-01 - 17 2.3837073405559277e+00 -2.4882133308169232e+00 1.5000885103549333e+00 - 18 2.2738793194357232e+00 3.6743407122553755e+00 -4.1408965121163197e+00 - 19 1.6572750518209336e+00 3.2770314238152451e+00 -4.8886441786593569e+00 - 20 2.9120476452800226e+00 4.3568412675031851e+00 -4.5732834167769187e+00 - 21 5.6058485050774536e+00 -4.8495065176300871e+00 -4.2655497599953458e+00 - 22 5.0552709232982114e+00 -4.9851876752032496e+00 -5.1280564953560424e+00 - 23 6.4593933585948218e+00 -4.3461765105422652e+00 -4.5350231456236889e+00 - 24 2.1823354619125279e+00 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-6.9472264392662098e-01 + 9 1.3580030945400878e+00 -2.6595138115347083e-01 4.4172536708308918e-01 + 10 2.1282964643832170e+00 -1.6781145595678604e+00 -1.0442216631471855e+00 + 11 1.8571593172392049e+00 -2.3497452731073896e+00 -2.1462323657667168e+00 + 12 3.3117732698472082e+00 -5.4913311816195076e-01 -1.8274356036323969e+00 + 13 4.5640183918456607e+00 -1.0445083545908531e+00 -1.8509716390299671e+00 + 14 2.8312769330519618e+00 -4.5135848464346928e-01 -3.0735173792334827e+00 + 15 3.2788434490966321e+00 7.1618295543705379e-01 -1.3765217601453177e+00 + 16 2.8895075000233756e+00 -2.8409365554013446e+00 1.5818504152563229e-01 + 17 2.3837073405560343e+00 -2.4882133308171808e+00 1.5000885103551624e+00 + 18 2.2738793194332434e+00 3.6743407122541889e+00 -4.1408965121171795e+00 + 19 1.6572750518219337e+00 3.2770314238270633e+00 -4.8886441786700008e+00 + 20 2.9120476452894675e+00 4.3568412674987194e+00 -4.5732834167653644e+00 + 21 5.6058485051319096e+00 -4.8495065176594299e+00 -4.2655497599906971e+00 + 22 5.0552709232924169e+00 -4.9851876754509741e+00 -5.1280564952785888e+00 + 23 6.4593933583860359e+00 -4.3461765101804879e+00 -4.5350231457223327e+00 + 24 2.1823354618683570e+00 3.8552931130563355e+00 3.8953804330779889e+00 + 25 1.3973696115700545e+00 3.9794119229082359e+00 3.2321313265764022e+00 + 26 2.7018361229436465e+00 4.7379517630364116e+00 3.9583193477161114e+00 + 27 -2.6559803075362858e+00 -5.1969823689084436e+00 2.6552621488559236e+00 + 28 -3.5927802460212725e+00 -4.7943885088607452e+00 2.0214142204098309e+00 + 29 -1.8739632618342856e+00 -4.2877858778718556e+00 2.8450749793922920e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 @@ -64,15 +65,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 3.0094600491564739e-04 -2.4312792027781263e-04 6.5542049134062323e-04 - 19 7.4731683462770076e-04 -1.2894119671278408e-03 8.4327024053533397e-04 - 20 -6.2333686369976551e-04 4.4115361641690044e-04 3.7135656431834220e-04 - 21 -1.1457423793218525e-03 -1.7337748161437940e-04 9.4510018429417686e-04 - 22 -1.3457150581639313e-03 -1.2816797357047471e-03 1.2470992250388096e-03 - 23 3.6277645415306518e-04 -3.4719859048227848e-03 -4.3796817853449118e-04 - 24 7.2410992462873655e-04 -7.6012809744767037e-04 4.3327155128124943e-04 - 25 1.3921349892629666e-03 -1.9207002802664867e-03 -5.7453335109528090e-04 - 26 -1.4901465947638008e-03 4.2012923457099966e-04 2.1578545404178418e-03 + 18 3.0094600492089644e-04 -2.4312792028464785e-04 6.5542049134054972e-04 + 19 7.4731683460624917e-04 -1.2894119671240515e-03 8.4327024053305281e-04 + 20 -6.2333686369944134e-04 4.4115361644063580e-04 3.7135656432041769e-04 + 21 -1.1457423794330429e-03 -1.7337748206069275e-04 9.4510018428907005e-04 + 22 -1.3457150585185161e-03 -1.2816797348700177e-03 1.2470992253076274e-03 + 23 3.6277645495226573e-04 -3.4719859038751704e-03 -4.3796817878355291e-04 + 24 7.2410992459670032e-04 -7.6012809759399148e-04 4.3327155120505761e-04 + 25 1.3921349891892136e-03 -1.9207002802470530e-03 -5.7453335098663809e-04 + 26 -1.4901465945625111e-03 4.2012923513626559e-04 2.1578545406129137e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml index 3894815950..80cc4865c0 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:11 2024 epsilon: 6.5e-13 skip_tests: prerequisites: ! | @@ -14,38 +15,38 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |2- - 2.7340318973870396e+01 4.7963870091858283e+00 6.8884396847592512e+01 2.9853310007358935e+01 -1.0857139901347722e+01 -5.1889756561454785e+00 -global_scalar: 9.77678786310451 + 2.7340318979717416e+01 4.7963870104375275e+00 6.8884396847589585e+01 2.9853310005453281e+01 -1.0857139898599751e+01 -5.1889756547311965e+00 +global_scalar: 9.776787862991728 run_pos: ! |2 - 1 -5.1121862036604515e-01 2.8134872171079977e+00 -4.8993015395518924e-02 - 2 1.4735952488047133e-01 3.3535825972277546e+00 -9.3694001270735150e-01 - 3 -9.8023793775378820e-01 1.4277788160410712e+00 -6.3283768722999234e-01 - 4 -1.9793617512974304e+00 1.7069097152779946e+00 -1.4449221382955635e+00 - 5 -1.2073406578712120e+00 1.0799834439081337e+00 6.9555923026692668e-01 - 6 1.3848116183742931e-01 2.8090381873852976e-01 -1.4910727029127884e+00 - 7 1.9062418946016990e-01 1.4366032742456625e-02 -3.0196292835199614e+00 - 8 1.1231015082845541e+00 -5.2094745136401599e-01 -7.0318517336042774e-01 - 9 1.3648756844511976e+00 -2.6143726919534771e-01 5.2247754752734465e-01 - 10 2.0900856844466578e+00 -1.5863783165912952e+00 -1.0801209545800976e+00 - 11 1.8348175253566659e+00 -2.2165258198419622e+00 -2.2686429310672072e+00 - 12 3.2042965133156098e+00 -5.2712831182449804e-01 -1.9248196297790088e+00 - 13 4.3832508188729271e+00 -9.9190674157019298e-01 -1.9502033172902991e+00 - 14 2.7519224412447691e+00 -4.3539271970391624e-01 -3.2687227073821310e+00 - 15 3.1732939937025400e+00 6.6003562890618639e-01 -1.4385076445934288e+00 - 16 2.8067449168447887e+00 -2.6773787170015133e+00 2.1667842294144180e-01 - 17 2.3305479923928516e+00 -2.3464414104884277e+00 1.6639254952584981e+00 - 18 2.2269920241232128e+00 3.4328783208254681e+00 -4.4342132514635013e+00 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-9.8023793775484513e-01 1.4277788160415970e+00 -6.3283768722997102e-01 + 4 -1.9793617512989155e+00 1.7069097152786199e+00 -1.4449221382951762e+00 + 5 -1.2073406578723613e+00 1.0799834439085494e+00 6.9555923026634758e-01 + 6 1.3848116183685821e-01 2.8090381873868608e-01 -1.4910727029123834e+00 + 7 1.9062418945961834e-01 1.4366032742524126e-02 -3.0196292835188681e+00 + 8 1.1231015082843996e+00 -5.2094745136412257e-01 -7.0318517336038155e-01 + 9 1.3648756844511478e+00 -2.6143726919537080e-01 5.2247754752684727e-01 + 10 2.0900856844469189e+00 -1.5863783165917535e+00 -1.0801209545798738e+00 + 11 1.8348175253568222e+00 -2.2165258198426265e+00 -2.2686429310664504e+00 + 12 3.2042965133163452e+00 -5.2712831182460818e-01 -1.9248196297784048e+00 + 13 4.3832508188741741e+00 -9.9190674157045855e-01 -1.9502033172896844e+00 + 14 2.7519224412453145e+00 -4.3539271970399618e-01 -3.2687227073809266e+00 + 15 3.1732939937032665e+00 6.6003562890646350e-01 -1.4385076445930487e+00 + 16 2.8067449168453553e+00 -2.6773787170023233e+00 2.1667842294107942e-01 + 17 2.3305479923932175e+00 -2.3464414104891320e+00 1.6639254952574838e+00 + 18 2.2269920241209178e+00 3.4328783208250382e+00 -4.4342132514621486e+00 + 19 1.6145347679293440e+00 3.0386658278306271e+00 -5.1868156516331227e+00 + 20 2.8608613711127191e+00 4.1100452338250122e+00 -4.8694049549767646e+00 + 21 5.3613621397513214e+00 -4.5653056926761684e+00 -4.5681019697231218e+00 + 22 4.8144754754873968e+00 -4.6999404677006380e+00 -5.4362066555318300e+00 + 23 6.2091840276731247e+00 -4.0659479258840996e+00 -4.8393130642860642e+00 + 24 2.1433208912158790e+00 3.5960988832250020e+00 4.2399236066734023e+00 + 25 1.3636453973794058e+00 3.7192408266942927e+00 3.5723762826011995e+00 + 26 2.6593036731433042e+00 4.4718649489304223e+00 4.3032623332423157e+00 + 27 -2.4141791756415234e+00 -4.8879035738867795e+00 2.9097838637402536e+00 + 28 -3.2961505257559520e+00 -4.5101758871998348e+00 2.2261768979295358e+00 + 29 -1.6779316576007828e+00 -4.0348635219037465e+00 3.1144975929039944e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 @@ -64,15 +65,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 3.1638284997073272e-04 -2.6313163919070405e-04 6.1054395248656961e-04 - 19 7.6494647252307673e-04 -1.3190724749214326e-03 7.9947132612985723e-04 - 20 -6.1620104632513929e-04 4.2577138774295274e-04 3.2526261653548693e-04 - 21 -1.2063428871524097e-03 -2.2879409878999576e-04 8.9132836538734445e-04 - 22 -1.4151473871894464e-03 -1.3502255393198256e-03 1.1972773109437849e-03 - 23 3.1280366109607172e-04 -3.5563936893394407e-03 -4.9548546532774958e-04 - 24 7.5594375541558026e-04 -8.1321043994394464e-04 3.9340911295780739e-04 - 25 1.4373446731689036e-03 -1.9778020567486213e-03 -6.1842201918304478e-04 - 26 -1.4806168650325999e-03 3.7766934274110835e-04 2.1280924225288342e-03 + 18 3.1638284997600319e-04 -2.6313163919763335e-04 6.1054395248685519e-04 + 19 7.6494647250110288e-04 -1.3190724749175438e-03 7.9947132612783736e-04 + 20 -6.1620104632483571e-04 4.2577138776739548e-04 3.2526261653790590e-04 + 21 -1.2063428872614197e-03 -2.2879409923923591e-04 8.9132836537741717e-04 + 22 -1.4151473875545966e-03 -1.3502255384792933e-03 1.1972773112250280e-03 + 23 3.1280366189902534e-04 -3.5563936883846667e-03 -4.9548546556753227e-04 + 24 7.5594375538112746e-04 -8.1321044009394260e-04 3.9340911288157350e-04 + 25 1.4373446730968913e-03 -1.9778020567293151e-03 -6.1842201907436371e-04 + 26 -1.4806168648243687e-03 3.7766934332225264e-04 2.1280924227258073e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml index f5965e53ff..6757db5703 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:12 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -13,65 +14,65 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -1.6326314448663306e+03 -1.4727331978532295e+03 -3.8557370515932275e+03 5.5052891601644615e+02 4.7346742977310657e+02 -6.2035591882122355e+02 -global_scalar: 106.86683072474125 + -1.6326314448662429e+03 -1.4727331978532245e+03 -3.8557370515929042e+03 5.5052891601619581e+02 4.7346742977256520e+02 -6.2035591882208064e+02 +global_scalar: 106.86683072474244 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-2.9480844379788334e-03 -2.6797216173776307e-03 1.8784164631755556e-03 + 23 -2.5997293519669897e-03 -3.3926375081639489e-03 1.8288830284142509e-03 + 24 1.1689404599044329e-03 -1.6701257754517325e-03 2.1428138286393884e-03 + 25 1.2027302640331447e-03 -1.2630861421197028e-03 2.1808987508669616e-03 + 26 1.6116362268908176e-03 -1.9337182438138503e-03 2.1377249582867175e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml index 3b13658e19..b7b074debd 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:12 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -13,38 +14,38 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -8.7531774769722489e+01 5.5811525017966304e+00 -5.5468297744356747e+01 -1.5316306343483370e+02 1.4641268097314367e+02 1.7263710089631324e+01 -global_scalar: 77.78983430293286 + -8.7531774640811420e+01 5.5811525750281774e+00 -5.5468297761715007e+01 -1.5316306336726905e+02 1.4641268095299071e+02 1.7263710083146290e+01 +global_scalar: 77.78983430422252 run_pos: ! |2 - 1 -4.6333219629007161e-01 2.7511450055070625e+00 -1.2865946102806269e-01 - 2 1.7937148390204793e-01 3.2800405238539234e+00 -8.8510337855738808e-01 - 3 -9.2104620265671233e-01 1.3941717929286011e+00 -6.2603796687145774e-01 - 4 -1.8960869879711328e+00 1.6675144043869761e+00 -1.3178544214440926e+00 - 5 -1.1426748052069362e+00 1.0535885915279550e+00 5.0562616550054784e-01 - 6 1.7070712623541162e-01 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2.3099360535752709e+00 -2.3017831004889393e+00 1.3305794265752642e+00 + 18 2.2091748313982826e+00 3.3564440703034535e+00 -3.8370878209026742e+00 + 19 1.5986312961681257e+00 2.9614993054929961e+00 -4.5778944294898185e+00 + 20 2.8405364052584243e+00 4.0335971973267473e+00 -4.2659151033808254e+00 + 21 5.2651527413064194e+00 -4.4761614287784965e+00 -3.9518304737405883e+00 + 22 4.7192922283808425e+00 -4.6119045776644754e+00 -4.8062296927145907e+00 + 23 6.1127575773332410e+00 -3.9811721092729444e+00 -4.2204729628712050e+00 + 24 2.1290800759971340e+00 3.5132841007987228e+00 3.5392070210919400e+00 + 25 1.3519459805793055e+00 3.6349473856926782e+00 2.8807586651545414e+00 + 26 2.6413474240255201e+00 4.3893648731792023e+00 3.6035699963154144e+00 + 27 -2.3204235087838274e+00 -4.7905434153262867e+00 2.3919287951699459e+00 + 28 -3.1811356909809412e+00 -4.4206486004512886e+00 1.8095625809318783e+00 + 29 -1.6019226098511883e+00 -3.9551927030796277e+00 2.5663248522877335e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 @@ -63,15 +64,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 7.2384391131466940e-04 -6.0015829212802722e-04 1.5957533238990559e-03 - 19 1.7583138222551384e-03 -3.0158245948490804e-03 2.0310435058142470e-03 - 20 -1.4153552732353322e-03 9.7835305930749246e-04 9.3881222516217474e-04 - 21 -2.7591188772323472e-03 -5.1180650802276303e-04 2.2758295071994400e-03 - 22 -3.2319732401280494e-03 -3.0809796427949646e-03 2.9861065768383484e-03 - 23 6.9767443123301817e-04 -8.1543313142268207e-03 -8.9929522742256325e-04 - 24 1.7345816999787505e-03 -1.8508160062822962e-03 1.0723416147087287e-03 - 25 3.2855417755407162e-03 -4.5284294762327620e-03 -1.2529299007822618e-03 - 26 -3.4004728795728936e-03 8.5952140737749613e-04 5.0505027847540665e-03 + 18 7.2384391137821785e-04 -6.0015829219183913e-04 1.5957533239005792e-03 + 19 1.7583138220942001e-03 -3.0158245949231362e-03 2.0310435058145879e-03 + 20 -1.4153552733289841e-03 9.7835305963750062e-04 9.3881222515317965e-04 + 21 -2.7591188784018856e-03 -5.1180651254767841e-04 2.2758295071625967e-03 + 22 -3.2319732438308327e-03 -3.0809796341686479e-03 2.9861065796802132e-03 + 23 6.9767443960831559e-04 -8.1543313047864312e-03 -8.9929523012053270e-04 + 24 1.7345816996818938e-03 -1.8508160077951139e-03 1.0723416139084840e-03 + 25 3.2855417748809557e-03 -4.5284294761711655e-03 -1.2529298997977286e-03 + 26 -3.4004728777299181e-03 8.5952141335802687e-04 5.0505027869618231e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml index b20d639fd4..0e8f18da7b 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:13 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,65 +15,65 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -1.4245356938011610e+03 -1.4496493316650424e+03 -3.6144360982532016e+03 8.4840626794792252e+02 2.0318336802442886e+02 -6.0622397695978805e+02 -global_scalar: 15.711521423178128 + -1.4245356938011316e+03 -1.4496493316650758e+03 -3.6144360982530934e+03 8.4840626794790273e+02 2.0318336802433893e+02 -6.0622397695991208e+02 +global_scalar: 15.711521423178162 run_pos: ! |2 - 1 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8.5878867884520984e-04 + 26 5.9865972692024294e-04 -7.6385263287079004e-04 8.4259943226842036e-04 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml index 839ac060a5..b0e52d3fea 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:13 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,8 +15,8 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -4.9200114774918006e+01 -2.6907707694141354e+01 -6.0080872444875970e+00 -2.5620425756344780e+01 -1.3450222538011893e+01 -1.4947348732785031e+00 -global_scalar: 18.340560167364448 + -4.9200114760030708e+01 -2.6907707699312748e+01 -6.0080872440179061e+00 -2.5620425767600064e+01 -1.3450222535184853e+01 -1.4947348700253382e+00 +global_scalar: 18.340560165889197 run_pos: ! |2 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 @@ -34,15 +35,15 @@ run_pos: ! |2 15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 - 18 2.1392027588270928e+00 3.0171068018423082e+00 -3.5144628518853867e+00 - 19 1.5366124996934336e+00 2.6286809834236959e+00 -4.2452547844313493e+00 - 20 2.7628161763597592e+00 3.6842251687468450e+00 -3.9370881219419189e+00 - 21 4.9036621348471368e+00 -4.0757648444604762e+00 -3.6192617654906609e+00 - 22 4.3655322292129357e+00 -4.2084949964269480e+00 -4.4622011117992786e+00 - 23 5.7380414790507261e+00 -3.5841969189265162e+00 -3.8827839828320116e+00 - 24 2.0701314764933532e+00 3.1499370533556008e+00 3.1565324853054118e+00 - 25 1.3030170721038390e+00 3.2711173927738786e+00 2.5081940917867680e+00 - 26 2.5776230784374867e+00 4.0127347067334345e+00 3.2182355136150917e+00 + 18 2.1392027588241729e+00 3.0171068018404634e+00 -3.5144628518858858e+00 + 19 1.5366124996944652e+00 2.6286809834366300e+00 -4.2452547844429631e+00 + 20 2.7628161763703827e+00 3.6842251687412753e+00 -3.9370881219283147e+00 + 21 4.9036621349084646e+00 -4.0757648444931904e+00 -3.6192617654848509e+00 + 22 4.3655322292057255e+00 -4.2084949967079632e+00 -4.4622011117106153e+00 + 23 5.7380414788131207e+00 -3.5841969185149058e+00 -3.8827839829438688e+00 + 24 2.0701314764430685e+00 3.1499370533656190e+00 3.1565324853444698e+00 + 25 1.3030170721374645e+00 3.2711173928413317e+00 2.5081940917372791e+00 + 26 2.5776230786045939e+00 4.0127347066259897e+00 3.2182355135086644e+00 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 @@ -64,15 +65,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 3.6149625094898067e-04 -3.1032459262177040e-04 8.1043030117471950e-04 - 19 8.5103884664914254e-04 -1.4572280597118469e-03 1.0163621287571445e-03 - 20 -6.5204659274939057e-04 4.3989037444674739e-04 4.9909839028631532e-04 - 21 -1.3888125888095134e-03 -3.1978049191290817e-04 1.1455681505629727e-03 - 22 -1.6084223473476296e-03 -1.5355394235202363e-03 1.4772010819351844e-03 - 23 2.6392672583440717e-04 -3.9375414417551127e-03 -3.6991583302200246e-04 - 24 8.6062827046548790e-04 -9.4179873487668705e-04 5.5396395555797203e-04 - 25 1.5933645478462865e-03 -2.2139156628290975e-03 -5.5078029723780941e-04 - 26 -1.5679561736454237e-03 3.5146224433513641e-04 2.4446924193838983e-03 + 18 3.6149625095571725e-04 -3.1032459263052550e-04 8.1043030117473349e-04 + 19 8.5103884662188244e-04 -1.4572280597071525e-03 1.0163621287543638e-03 + 20 -6.5204659274901945e-04 4.3989037447700791e-04 4.9909839028904252e-04 + 21 -1.3888125889514069e-03 -3.1978049248194420e-04 1.1455681505565557e-03 + 22 -1.6084223477996385e-03 -1.5355394224557757e-03 1.4772010822781041e-03 + 23 2.6392672685288674e-04 -3.9375414405480738e-03 -3.6991583333937880e-04 + 24 8.6062827042478370e-04 -9.4179873506334828e-04 5.5396395546095014e-04 + 25 1.5933645477524167e-03 -2.2139156628045932e-03 -5.5078029709943691e-04 + 26 -1.5679561733890424e-03 3.5146224505578228e-04 2.4446924196328459e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml index 854e8b4d45..0277d7991a 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:13 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,26 +15,26 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -1.3754817467882767e+03 -1.4228425246441275e+03 -3.6087196200592489e+03 8.7407043142559303e+02 2.1665316510426268e+02 -6.0480791467747542e+02 -global_scalar: 4.531423038570333 + -1.3754817467882813e+03 -1.4228425246442055e+03 -3.6087196200592184e+03 8.7407043142559792e+02 2.1665316510417179e+02 -6.0480791467761571e+02 +global_scalar: 4.531423038570381 run_pos: ! |2 - 1 -2.7899546859706881e-01 2.4731857340427750e+00 -1.7290667720866193e-01 - 2 3.0296221616781649e-01 2.9517129917211218e+00 -8.5798904365338713e-01 - 3 -6.9368802362172777e-01 1.2445115422148878e+00 -6.2281111185285920e-01 - 4 -1.5764879646739900e+00 1.4919714416721197e+00 -1.2492069413381908e+00 - 5 -8.9434512967965252e-01 9.3651699743522254e-01 4.0191726569953845e-01 - 6 2.9454439635066831e-01 2.2724545796942719e-01 -1.2845195052894431e+00 - 7 3.4049112905319934e-01 -9.4655677384814507e-03 -2.4634480019885556e+00 - 8 1.1644354555589707e+00 -4.8367776651303718e-01 -6.7663643931662931e-01 - 9 1.3781717822376129e+00 -2.5332509534954067e-01 2.6864954447021949e-01 - 10 2.0186368605646337e+00 -1.4285861423742481e+00 -9.6712491246329535e-01 - 11 1.7929137227202196e+00 -1.9875455388073511e+00 -1.8836565351901273e+00 - 12 3.0032775230343667e+00 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-6.7663643931661244e-01 + 9 1.3781717822376380e+00 -2.5332509534948033e-01 2.6864954447021760e-01 + 10 2.0186368605646310e+00 -1.4285861423742554e+00 -9.6712491246324517e-01 + 11 1.7929137227201968e+00 -1.9875455388074099e+00 -1.8836565351900401e+00 + 12 3.0032775230343471e+00 -4.8983022415926980e-01 -1.6190248016125621e+00 + 13 4.0448964161972807e+00 -9.0213155125594269e-01 -1.6385398398261892e+00 + 14 2.6035151245155976e+00 -4.0874995488530264e-01 -2.6555999073601715e+00 + 15 2.9761196776308503e+00 5.6287237451805949e-01 -1.2442626194416131e+00 + 16 2.6517373020764849e+00 -2.3957035509095892e+00 3.3389262134333686e-02 + 17 2.2311114923825035e+00 -2.1018393229879604e+00 1.1496088522769004e+00 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 @@ -47,23 +48,23 @@ run_pos: ! |2 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 4.7093296226164550e-04 2.6351124312060223e-04 -4.4905063547613568e-04 - 2 4.9594635271876775e-04 9.4561409237174846e-05 -5.4581325723053790e-04 - 3 3.3306088119081919e-04 2.3224949911015709e-04 -2.3659435306899653e-04 - 4 3.3692332940285361e-04 2.1926824120528752e-04 -2.4716611858555457e-04 - 5 3.3642541894622217e-04 4.1797578053944250e-04 -1.8011323945926332e-04 - 6 2.0926870695908031e-04 2.6449376032433555e-05 -1.0508922741401509e-04 - 7 1.4629046128363305e-04 -1.6873362379725323e-04 -6.8353900724087087e-05 - 8 1.5844098346817862e-04 3.7728756087615553e-05 -1.9162577392847385e-05 - 9 2.1299357198252531e-04 1.6917133003967874e-04 -6.3528006071188683e-05 - 10 5.4261569071251603e-05 -9.4655546204709643e-05 1.0511372702289179e-04 - 11 -3.2194218121513917e-05 -2.2025090185605342e-04 2.0300208519291412e-04 - 12 1.2640585449265036e-04 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-1.9162577392845779e-05 + 9 2.1299357198253474e-04 1.6917133003967807e-04 -6.3528006071197993e-05 + 10 5.4261569071247645e-05 -9.4655546204705848e-05 1.0511372702289633e-04 + 11 -3.2194218121526927e-05 -2.2025090185604412e-04 2.0300208519293052e-04 + 12 1.2640585449264128e-04 -2.9851081600947238e-04 -7.9476186245595616e-05 + 13 8.4523551795112752e-05 -4.0583140303608579e-04 -4.7550925831960783e-05 + 14 9.9954071734163598e-05 -4.2610809338915548e-04 -7.9255453072680826e-05 + 15 2.4417483202630842e-04 -2.3521005781668527e-04 -2.4875292755154548e-04 + 16 -9.0959360838764895e-06 3.7773746063197473e-06 2.4035204669042547e-04 + 17 5.7507084250817169e-05 2.2629200960630572e-04 2.0686926033795233e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml index 664921b147..1a017f0a6c 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:14 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,8 +15,8 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -4.9200114774918006e+01 -2.6907707694141354e+01 -6.0080872444875970e+00 -2.5620425756344780e+01 -1.3450222538011893e+01 -1.4947348732785031e+00 -global_scalar: 0.5007318719663203 + -4.9200114760030708e+01 -2.6907707699312748e+01 -6.0080872440179061e+00 -2.5620425767600064e+01 -1.3450222535184853e+01 -1.4947348700253382e+00 +global_scalar: 0.5007318719399354 run_pos: ! |2 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 @@ -34,15 +35,15 @@ run_pos: ! |2 15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 - 18 2.1392027588270928e+00 3.0171068018423082e+00 -3.5144628518853867e+00 - 19 1.5366124996934336e+00 2.6286809834236959e+00 -4.2452547844313493e+00 - 20 2.7628161763597592e+00 3.6842251687468450e+00 -3.9370881219419189e+00 - 21 4.9036621348471368e+00 -4.0757648444604762e+00 -3.6192617654906609e+00 - 22 4.3655322292129357e+00 -4.2084949964269480e+00 -4.4622011117992786e+00 - 23 5.7380414790507261e+00 -3.5841969189265162e+00 -3.8827839828320116e+00 - 24 2.0701314764933532e+00 3.1499370533556008e+00 3.1565324853054118e+00 - 25 1.3030170721038390e+00 3.2711173927738786e+00 2.5081940917867680e+00 - 26 2.5776230784374867e+00 4.0127347067334345e+00 3.2182355136150917e+00 + 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20 -6.5204659274901945e-04 4.3989037447700791e-04 4.9909839028904252e-04 + 21 -1.3888125889514069e-03 -3.1978049248194420e-04 1.1455681505565557e-03 + 22 -1.6084223477996385e-03 -1.5355394224557757e-03 1.4772010822781041e-03 + 23 2.6392672685288674e-04 -3.9375414405480738e-03 -3.6991583333937880e-04 + 24 8.6062827042478370e-04 -9.4179873506334828e-04 5.5396395546095014e-04 + 25 1.5933645477524167e-03 -2.2139156628045932e-03 -5.5078029709943691e-04 + 26 -1.5679561733890424e-03 3.5146224505578228e-04 2.4446924196328459e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml index a49508ca15..f15e2a3c7f 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 -epsilon: 5e-13 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:14 2024 +epsilon: 1e-12 skip_tests: prerequisites: ! | atom full @@ -13,26 +14,26 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -1.3123962047757550e+03 -1.3675423591710460e+03 -3.5468492999583855e+03 7.8271738572396373e+02 2.6480486115495069e+02 -7.6950536863736306e+02 -global_scalar: 68.08659647423171 + -1.3123962047758187e+03 -1.3675423591720764e+03 -3.5468492999580299e+03 7.8271738572394452e+02 2.6480486115379637e+02 -7.6950536863892899e+02 +global_scalar: 68.08659647424867 run_pos: ! |2 - 1 -2.7802951913990959e-01 2.4737132264311215e+00 -1.7381271738602289e-01 - 2 3.0397800832473609e-01 2.9519031941431444e+00 -8.5908822750267100e-01 - 3 -6.9299720296404743e-01 1.2449766685866726e+00 -6.2329294828335358e-01 - 4 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4.2166181631227780e-04 -1.6310415916636891e-03 -3.1740232809282303e-04 + 15 9.7471807923364706e-04 -8.9939841791107037e-04 -9.6757308853435780e-04 + 16 4.1534888650543531e-06 1.7705740203412426e-05 9.0753010117785768e-04 + 17 2.5969943716097897e-04 8.7075266710338634e-04 7.7887058799558893e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml index 6068993094..dab3d52a04 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:15 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -13,8 +14,8 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -1.4827261116680472e+02 -1.8411194349753309e+01 -1.0752762859308649e+02 -2.1814511477016276e+02 1.7027764307147623e+02 2.1058942244057214e+01 -global_scalar: 0.9532609554739606 + -1.4827261099624999e+02 -1.8411194282828326e+01 -1.0752762861573947e+02 -2.1814511471949461e+02 1.7027764305079162e+02 2.1058942246396320e+01 +global_scalar: 0.9532609552151339 run_pos: ! |2 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 @@ -33,15 +34,15 @@ run_pos: ! |2 15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 - 18 2.1395635672981443e+00 3.0168023048492310e+00 -3.5136606977867388e+00 - 19 1.5374727853253387e+00 2.6272080572819609e+00 -4.2442423140467360e+00 - 20 2.7621434607990372e+00 3.6846842324743214e+00 -3.9366036441030396e+00 - 21 4.9022821625125470e+00 -4.0760572704380627e+00 -3.6181235130909242e+00 - 22 4.3639257458824501e+00 -4.2100277325126187e+00 -4.4607219430080747e+00 - 23 5.7383384133351401e+00 -3.5881799317362106e+00 -3.8831848688588710e+00 - 24 2.0709922902331592e+00 3.1490053461169678e+00 3.1570777020268803e+00 - 25 1.3046262534530633e+00 3.2688902575528282e+00 2.5076144141701078e+00 - 26 2.5760050685080813e+00 4.0131166912605272e+00 3.2207051913215210e+00 + 18 2.1395635672857165e+00 3.0168023048413781e+00 -3.5136606977888540e+00 + 19 1.5374727853296883e+00 2.6272080573369379e+00 -4.2442423140961818e+00 + 20 2.7621434608442974e+00 3.6846842324506923e+00 -3.9366036440451500e+00 + 21 4.9022821627727593e+00 -4.0760572705753884e+00 -3.6181235130648650e+00 + 22 4.3639257458473608e+00 -4.2100277337137149e+00 -4.4607219426242057e+00 + 23 5.7383384123314833e+00 -3.5881799299869201e+00 -3.8831848693467652e+00 + 24 2.0709922900187268e+00 3.1490053461587983e+00 3.1570777021928031e+00 + 25 1.3046262535950772e+00 3.2688902578410239e+00 2.5076144139609013e+00 + 26 2.5760050692220648e+00 4.0131166908053464e+00 3.2207051908683750e+00 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 @@ -63,15 +64,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 7.8522439440007537e-04 -6.6826115062653757e-04 1.7528441282153480e-03 - 19 1.8628941719211862e-03 -3.1840047051916367e-03 2.2062694140207390e-03 - 20 -1.4430972531298200e-03 9.7564145841628493e-04 1.0686492192569898e-03 - 21 -3.0047717246574385e-03 -6.6139343888744974e-04 2.4784169377340712e-03 - 22 -3.4980341571643784e-03 -3.3380963325931002e-03 3.2191613979274040e-03 - 23 5.9333930569297746e-04 -8.6231086219834968e-03 -8.2692040355627789e-04 - 24 1.8727912311097641e-03 -2.0349136820274911e-03 1.1951471753018509e-03 - 25 3.4887365958745920e-03 -4.8232966889391266e-03 -1.2263764490291313e-03 - 26 -3.4770258010749858e-03 7.8662050223200905e-04 5.3381090661352298e-03 + 18 7.8522439447394326e-04 -6.6826115070004464e-04 1.7528441282176825e-03 + 19 1.8628941717384645e-03 -3.1840047052822556e-03 2.2062694140226819e-03 + 20 -1.4430972532419690e-03 9.7564145880034414e-04 1.0686492192457362e-03 + 21 -3.0047717260078453e-03 -6.6139344410253201e-04 2.4784169376928207e-03 + 22 -3.4980341614361554e-03 -3.3380963226435131e-03 3.2191614012082861e-03 + 23 5.9333931535562748e-04 -8.6231086111150188e-03 -8.2692040667271425e-04 + 24 1.8727912307694413e-03 -2.0349136837727452e-03 1.1951471743788897e-03 + 25 3.4887365951187166e-03 -4.8232966888750181e-03 -1.2263764478999317e-03 + 26 -3.4770257989604671e-03 7.8662050913487318e-04 5.3381090686904524e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml index 02acb437d9..5af45ebc1b 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:15 2024 epsilon: 7.5e-13 skip_tests: prerequisites: ! | @@ -14,26 +15,26 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -1.3754817466835989e+03 -1.4228425246166137e+03 -3.6087196201914348e+03 8.7407043149698916e+02 2.1665316519769885e+02 -6.0480791462033073e+02 -global_scalar: 4.531423038570297 + -1.3754817466835991e+03 -1.4228425246166084e+03 -3.6087196201914162e+03 8.7407043149699155e+02 2.1665316519769920e+02 -6.0480791462032153e+02 +global_scalar: 4.531423038570312 run_pos: ! |2 - 1 -2.7899546859693136e-01 2.4731857340428784e+00 -1.7290667720876285e-01 - 2 3.0296221616793728e-01 2.9517129917211546e+00 -8.5798904365355155e-01 - 3 -6.9368802362166204e-01 1.2445115422149751e+00 -6.2281111185285498e-01 - 4 -1.5764879646739487e+00 1.4919714416722010e+00 -1.2492069413381564e+00 - 5 -8.9434512967954416e-01 9.3651699743538730e-01 4.0191726569957442e-01 - 6 2.9454439635065910e-01 2.2724545796943096e-01 -1.2845195052894232e+00 - 7 3.4049112905311751e-01 -9.4655677385591108e-03 -2.4634480019885228e+00 - 8 1.1644354555589662e+00 -4.8367776651302724e-01 -6.7663643931660777e-01 - 9 1.3781717822376680e+00 -2.5332509534947545e-01 2.6864954447021416e-01 - 10 2.0186368605645764e+00 -1.4285861423742918e+00 -9.6712491246325605e-01 - 11 1.7929137227200918e+00 -1.9875455388074483e+00 -1.8836565351900385e+00 - 12 3.0032775230343125e+00 -4.8983022415935312e-01 -1.6190248016126132e+00 - 13 4.0448964161972283e+00 -9.0213155125606947e-01 -1.6385398398262669e+00 - 14 2.6035151245155355e+00 -4.0874995488538129e-01 -2.6555999073602123e+00 - 15 2.9761196776308694e+00 5.6287237451798222e-01 -1.2442626194416753e+00 - 16 2.6517373020764219e+00 -2.3957035509096407e+00 3.3389262134315700e-02 - 17 2.2311114923824857e+00 -2.1018393229879817e+00 1.1496088522768926e+00 + 1 -2.7899546859693225e-01 2.4731857340428771e+00 -1.7290667720876018e-01 + 2 3.0296221616793617e-01 2.9517129917211538e+00 -8.5798904365354822e-01 + 3 -6.9368802362166271e-01 1.2445115422149740e+00 -6.2281111185285387e-01 + 4 -1.5764879646739496e+00 1.4919714416722003e+00 -1.2492069413381550e+00 + 5 -8.9434512967954460e-01 9.3651699743538508e-01 4.0191726569957453e-01 + 6 2.9454439635065910e-01 2.2724545796943096e-01 -1.2845195052894227e+00 + 7 3.4049112905311785e-01 -9.4655677385578896e-03 -2.4634480019885232e+00 + 8 1.1644354555589664e+00 -4.8367776651302741e-01 -6.7663643931660822e-01 + 9 1.3781717822376678e+00 -2.5332509534947639e-01 2.6864954447021405e-01 + 10 2.0186368605645768e+00 -1.4285861423742912e+00 -9.6712491246325705e-01 + 11 1.7929137227200933e+00 -1.9875455388074468e+00 -1.8836565351900401e+00 + 12 3.0032775230343129e+00 -4.8983022415935129e-01 -1.6190248016126136e+00 + 13 4.0448964161972292e+00 -9.0213155125606781e-01 -1.6385398398262672e+00 + 14 2.6035151245155359e+00 -4.0874995488537874e-01 -2.6555999073602123e+00 + 15 2.9761196776308694e+00 5.6287237451798344e-01 -1.2442626194416739e+00 + 16 2.6517373020764223e+00 -2.3957035509096416e+00 3.3389262134313369e-02 + 17 2.2311114923824853e+00 -2.1018393229879830e+00 1.1496088522768906e+00 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 @@ -47,23 +48,23 @@ run_pos: ! |2 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 4.7093296226165759e-04 2.6351124312057290e-04 -4.4905063547614669e-04 - 2 4.9594635271877263e-04 9.4561409237138512e-05 -5.4581325723053421e-04 - 3 3.3306088119083101e-04 2.3224949911015481e-04 -2.3659435306900835e-04 - 4 3.3692332940286717e-04 2.1926824120529722e-04 -2.4716611858556465e-04 - 5 3.3642541894624077e-04 4.1797578053943724e-04 -1.8011323945929064e-04 - 6 2.0926870695908283e-04 2.6449376032441855e-05 -1.0508922741401397e-04 - 7 1.4629046128362884e-04 -1.6873362379723068e-04 -6.8353900724071325e-05 - 8 1.5844098346817943e-04 3.7728756087619084e-05 -1.9162577392849316e-05 - 9 2.1299357198253002e-04 1.6917133003966749e-04 -6.3528006071200284e-05 - 10 5.4261569071245856e-05 -9.4655546204698666e-05 1.0511372702289738e-04 - 11 -3.2194218121523431e-05 -2.2025090185602293e-04 2.0300208519292805e-04 - 12 1.2640585449263546e-04 -2.9851081600946745e-04 -7.9476186245575585e-05 - 13 8.4523551795102263e-05 -4.0583140303608199e-04 -4.7550925831931374e-05 - 14 9.9954071734163435e-05 -4.2610809338913835e-04 -7.9255453072661880e-05 - 15 2.4417483202629980e-04 -2.3521005781669047e-04 -2.4875292755152005e-04 - 16 -9.0959360838836724e-06 3.7773746063194780e-06 2.4035204669042463e-04 - 17 5.7507084250807628e-05 2.2629200960629336e-04 2.0686926033794547e-04 + 1 4.7093296226165726e-04 2.6351124312057366e-04 -4.4905063547614750e-04 + 2 4.9594635271877263e-04 9.4561409237139244e-05 -5.4581325723053519e-04 + 3 3.3306088119083079e-04 2.3224949911015511e-04 -2.3659435306900900e-04 + 4 3.3692332940286722e-04 2.1926824120529738e-04 -2.4716611858556574e-04 + 5 3.3642541894624012e-04 4.1797578053943767e-04 -1.8011323945929113e-04 + 6 2.0926870695908297e-04 2.6449376032441903e-05 -1.0508922741401427e-04 + 7 1.4629046128362941e-04 -1.6873362379723111e-04 -6.8353900724071745e-05 + 8 1.5844098346817935e-04 3.7728756087619165e-05 -1.9162577392849147e-05 + 9 2.1299357198252962e-04 1.6917133003966793e-04 -6.3528006071199972e-05 + 10 5.4261569071245965e-05 -9.4655546204698774e-05 1.0511372702289789e-04 + 11 -3.2194218121522970e-05 -2.2025090185602350e-04 2.0300208519292848e-04 + 12 1.2640585449263589e-04 -2.9851081600946756e-04 -7.9476186245575178e-05 + 13 8.4523551795102697e-05 -4.0583140303608210e-04 -4.7550925831930561e-05 + 14 9.9954071734164248e-05 -4.2610809338913878e-04 -7.9255453072661758e-05 + 15 2.4417483202630007e-04 -2.3521005781669015e-04 -2.4875292755151984e-04 + 16 -9.0959360838839976e-06 3.7773746063194848e-06 2.4035204669042588e-04 + 17 5.7507084250806896e-05 2.2629200960629374e-04 2.0686926033794661e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml index 92754f85f5..ed92a4e5a8 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:00 2022 +lammps_version: 7 Feb 2024 +tags: +date_generated: Thu Apr 4 21:27:15 2024 epsilon: 5e-13 skip_tests: prerequisites: ! | @@ -14,8 +15,8 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -4.9200116134789873e+01 -2.6907707565987707e+01 -6.0080860422278581e+00 -2.5620423972101300e+01 -1.3450224059983967e+01 -1.4947288487003760e+00 -global_scalar: 18.3405601674144 + -4.9200116134788615e+01 -2.6907707565987401e+01 -6.0080860422276308e+00 -2.5620423972100241e+01 -1.3450224059984270e+01 -1.4947288487006070e+00 +global_scalar: 18.340560167414402 run_pos: ! |2 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 @@ -34,15 +35,15 @@ run_pos: ! |2 15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 - 18 2.1392027588271301e+00 3.0171068018412779e+00 -3.5144628518856349e+00 - 19 1.5366124997074571e+00 2.6286809834111748e+00 -4.2452547844370221e+00 - 20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352554e+00 - 21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515904e+00 - 22 4.3655322291888483e+00 -4.2084949965552561e+00 -4.4622011117402334e+00 - 23 5.7380414793463101e+00 -3.5841969195032672e+00 -3.8827839830470219e+00 + 18 2.1392027588271301e+00 3.0171068018412783e+00 -3.5144628518856353e+00 + 19 1.5366124997074575e+00 2.6286809834111740e+00 -4.2452547844370221e+00 + 20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352558e+00 + 21 4.9036621347791236e+00 -4.0757648442838548e+00 -3.6192617654515908e+00 + 22 4.3655322291888474e+00 -4.2084949965552561e+00 -4.4622011117402343e+00 + 23 5.7380414793463110e+00 -3.5841969195032672e+00 -3.8827839830470219e+00 24 2.0701314765323930e+00 3.1499370533342330e+00 3.1565324852522938e+00 - 25 1.3030170721374779e+00 3.2711173927682249e+00 2.5081940917429768e+00 - 26 2.5776230782480045e+00 4.0127347068243875e+00 3.2182355138709275e+00 + 25 1.3030170721374787e+00 3.2711173927682244e+00 2.5081940917429759e+00 + 26 2.5776230782480041e+00 4.0127347068243884e+00 3.2182355138709284e+00 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 @@ -64,15 +65,15 @@ run_vel: ! |2 15 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