LAMMPS (3 Mar 2020) KOKKOS mode is enabled (src/KOKKOS/kokkos.cpp:85) will use up to 0 GPU(s) per node using 4 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.481 5.481 5.481 Created orthogonal box = (0 0 0) to (21.924 21.924 21.924) 4 by 5 by 5 MPI processor grid Created 256 atoms create_atoms CPU = 0.0200262 secs Lattice spacing in x,y,z = 5.481 5.481 5.481 Created 512 atoms create_atoms CPU = 0.000192706 secs 1 atoms in group del Deleted 1 atoms, new total = 767 256 atoms in group U 511 atoms in group O Setting atom values ... 256 settings made for charge Setting atom values ... 511 settings made for charge Ewald initialization ... WARNING: System is not charge neutral, net charge = 1.1104 (src/kspace.cpp:313) using 12-bit tables for long-range coulomb (src/kspace.cpp:332) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:353) G vector (1/distance) = 0.382769 estimated absolute RMS force accuracy = 5.48123e-06 estimated relative force accuracy = 3.80651e-07 KSpace vectors: actual max1d max3d = 2787 11 6083 kxmax kymax kzmax = 11 11 11 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 4 4 4 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair buck, perpetual attributes: full, newton off, kokkos_device pair build: full/bin/kk/device stencil: full/bin/3d bin: kk/device (2) pair morse, perpetual, copy from (1) attributes: full, newton off, kokkos_device pair build: copy/kk/device stencil: none bin: none (3) pair coul/long, perpetual, copy from (1) attributes: full, newton off, kokkos_device pair build: copy/kk/device stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28 | 28 | 28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1500 -9457.0733 0 -9308.5534 -17181.766 10538.029 25 1349.3511 -8975.6575 0 -8842.0539 146072.07 10544.842 50 1249.6759 -7366.2074 0 -7242.4729 569121.01 10774.066 75 1205.5667 -4272.7203 0 -4153.3532 1039436.2 11617.326 100 1187.6666 1420.0355 0 1537.6303 1453597.6 12842.11 125 1125.5398 6838.6763 0 6950.1197 1554166.7 14448.062 150 1139.6199 9185.2355 0 9298.073 1588959.5 16186.424 175 1150.569 10763.685 0 10877.606 1493221.1 18156.556 200 1206.9965 15627.966 0 15747.475 1424483 20345.618 225 1292.1683 17266.695 0 17394.637 1413294.3 22848.566 250 1382.0862 22669.189 0 22806.034 1418821.3 25794.586 275 1495.1455 27739.202 0 27887.241 1464739.3 29371.472 300 1661.6544 30334.085 0 30498.611 1457451.4 33734.885 325 1798.328 39291.445 0 39469.504 1362108.6 38999.892 350 1853.1191 42569.342 0 42752.825 1363492.8 45376.088 375 1879.3953 41873.85 0 42059.935 1257947.4 53140.249 400 1913.6858 46622.918 0 46812.399 1149240.1 62611.994 425 1954.448 50217.217 0 50410.733 963046.29 73757.37 450 2021.6275 24487.78 0 24687.948 -760872.3 85254.122 475 1987.518 76806.22 0 77003.011 967220.49 97618.175 500 1933.4518 50637.643 0 50829.08 108238.75 108649.17 525 2014.9846 80085.005 0 80284.515 767453.97 107148.01 550 1849.5874 82087.176 0 82270.309 746060.35 123749.15 575 1823.923 -33507.803 0 -33327.211 -1951485 136251.23 600 1853.1647 76713.133 0 76896.621 739819.78 133726.56 625 1581.8935 63505.056 0 63661.685 388152.94 157471.24 650 1549.0156 71258.405 0 71411.779 421310.58 179906.85 675 1666.1366 78458.014 0 78622.984 339028.84 211847.07 700 1748.208 93500.048 0 93673.144 438376.62 250240.25 725 1690.5104 100064.37 0 100231.75 377668.86 303333.5 750 2432.2087 -31653.624 0 -31412.803 -2372496.7 191845.37 775 6.6047281e-101 -1.2142066e+16 0 -1.2142066e+16 -4.0663779e+27 9.5680894e-06 ERROR: Non-numeric pressure - simulation unstable (src/fix_nh.cpp:1043) Last command: run 100000 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 70 PID 78289 RUNNING AT n71 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 71 PID 78291 RUNNING AT n71 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 72 PID 78292 RUNNING AT n71 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== 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