diff --git a/examples/QUANTUM/PySCF/log.24Feb23.mixture.mm.1 b/examples/QUANTUM/PySCF/log.24Feb23.mixture.mm.1 deleted file mode 100644 index 8713842e08..0000000000 --- a/examples/QUANTUM/PySCF/log.24Feb23.mixture.mm.1 +++ /dev/null @@ -1,112 +0,0 @@ -LAMMPS (22 Dec 2022) -# mixture example - -units real -atom_style full - -pair_style lj/cut/coul/long 12 -pair_modify mix arithmetic - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -kspace_style pppm 1e-5 - -read_data data.mixture -Reading data file ... - orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 3081 atoms - reading velocities ... - 3081 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - reading bonds ... - 2055 bonds - reading angles ... - 1033 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.012 seconds - -neighbor 2.0 bin -neigh_modify delay 0 every 1 check yes - -# MM dynamics - -timestep 0.01 - -fix 1 all nve - -thermo_style custom step cpu temp ke evdwl ecoul epair emol elong pe etotal press - -thermo 10 -run 20 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:342) - G vector (1/distance) = 0.25751777 - grid = 24 24 24 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0020473396 - estimated relative force accuracy = 6.1655023e-06 - using double precision KISS FFT - 3d grid and FFT values/proc = 29791 13824 -Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 26.76 | 26.76 | 26.76 Mbytes - Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long PotEng TotEng Press - 0 0 0 0 2164.0602 35284.412 -12356.063 863.67442 -49804.536 -11492.389 -11492.389 -4362.0189 - 10 0.14354809 0.0049877709 0.0457922 2164.0602 35284.445 -12356.031 863.59574 -49804.536 -11492.435 -11492.389 -4360.2561 - 20 0.28788199 0.019888006 0.1825897 2164.0599 35284.545 -12355.932 863.36047 -49804.537 -11492.572 -11492.389 -4354.9791 -Loop time of 0.2879 on 1 procs for 20 steps with 3081 atoms - -Performance: 0.060 ns/day, 399.861 hours/ns, 69.469 timesteps/s, 214.033 katom-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 | 0.25532 | 0.25532 | 0.25532 | 0.0 | 88.69 -Bond | 0.00081079 | 0.00081079 | 0.00081079 | 0.0 | 0.28 -Kspace | 0.03016 | 0.03016 | 0.03016 | 0.0 | 10.48 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00095451 | 0.00095451 | 0.00095451 | 0.0 | 0.33 -Output | 4.579e-05 | 4.579e-05 | 4.579e-05 | 0.0 | 0.02 -Modify | 0.00029651 | 0.00029651 | 0.00029651 | 0.0 | 0.10 -Other | | 0.0003077 | | | 0.11 - -Nlocal: 3081 ave 3081 max 3081 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 17741 ave 17741 max 17741 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1771437 -Ave neighs/atom = 574.95521 -Ave special neighs/atom = 2.004544 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00