Tue Jul 27 16:25:37 CST 2021 LAMMPS (29 Oct 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Reading restart file ... restart file = 29 Oct 2020, LAMMPS = 29 Oct 2020 restoring atom style full from restart orthogonal box = (2.4694688 -0.5 -0.5) to (102.53053 35.360000 35.360000) 8 by 2 by 3 MPI processor grid restoring pair style lj/cut/tip4p/long from restart restoring bond style harmonic from restart restoring angle style harmonic from restart restoring dihedral style opls from restart restoring improper style cvff from restart 13032 atoms 9996 bonds 11396 angles 8320 dihedrals 20 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0.0 0.0 0.5 special bond factors coul: 0.0 0.0 0.5 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 16 = max # of special neighbors special bonds CPU = 0.007 seconds read_restart CPU = 0.019 seconds 460 atoms in group wax WARNING: No fixes defined, atoms won't move (src/verlet.cpp:54) PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/kspace.cpp:328) G vector (1/distance) = 0.3089593 grid = 50 24 24 stencil order = 5 estimated absolute RMS force accuracy = 0.033125284 estimated relative force accuracy = 9.9755808e-05 using double precision MKL FFT 3d grid and FFT values/proc = 3705 672 Unused restart file global fix info: fix style: npt, fix ID: 2 Unused restart file peratom fix info: fix style: STORE, fix ID: msdc_COMPUTE_STORE fix style: STORE, fix ID: msdw_COMPUTE_STORE fix style: STORE, fix ID: ch4chunk_COMPUTE_STORE fix style: STORE, fix ID: h2ochunk_COMPUTE_STORE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 18 7 7 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/cut/tip4p/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) compute aggregate/atom, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.59 | 15.31 | 16.12 Mbytes Step Temp Press Density PotEng TotEng Lx Ly Lz 0 207.83105 19244.195 0.8484684 -28117.319 -20044.55 102.56315 35.86 35.86 10000 208.27938 18654.986 0.84927766 -28209.722 -20119.54 102.46542 35.86 35.86 20000 203.81384 18821.591 0.8485911 -28331.949 -20415.221 102.54832 35.86 35.86 30000 204.94601 18426.306 0.84469631 -28081.431 -20120.726 103.02116 35.86 35.86 40000 208.08565 19155.044 0.85260505 -28102.85 -20020.192 102.06554 35.86 35.86 50000 207.72894 19321.311 0.84819898 -28120.863 -20052.062 102.59573 35.86 35.86 60000 208.27616 18523.88 0.84823451 -28149.136 -20059.078 102.59143 35.86 35.86 70000 209.17157 19301.509 0.84532288 -28318.206 -20193.368 102.9448 35.86 35.86 80000 204.40104 18393.996 0.84394289 -28243.65 -20304.114 103.11313 35.86 35.86 90000 207.27801 18564.224 0.84510175 -28154.623 -20103.337 102.97173 35.86 35.86 100000 207.07741 18490.255 0.84434709 -28002.679 -19959.185 103.06377 35.86 35.86 110000 205.35419 18591.206 0.84768185 -28062.097 -20085.538 102.65832 35.86 35.86 120000 205.39717 18657.888 0.84531226 -27957.519 -19979.29 102.94609 35.86 35.86 130000 206.75221 18368.827 0.84490078 -28067.875 -20037.013 102.99623 35.86 35.86 140000 206.74992 19066.804 0.84856083 -28187.861 -20157.087 102.55198 35.86 35.86 ERROR: Out of range atoms - cannot compute PPPM (src/KSPACE/pppm_tip4p.cpp:106) Last command: rerun npt_pro.lammpstrj dump x y z vx vy vz ix iy iz box yes Tue Jul 27 16:25:42 CST 2021