The following have been reloaded with a version change: 1) GCC/10.2.0 => GCC/10.3.0 2) GCCcore/10.2.0 => GCCcore/10.3.0 3) UCX/1.9.0-GCCcore-10.2.0 => UCX/1.10.0-GCCcore-10.3.0 4) binutils/2.35-GCCcore-10.2.0 => binutils/2.36.1-GCCcore-10.3.0 5) numactl/2.0.13-GCCcore-10.2.0 => numactl/2.0.14-GCCcore-10.3.0 6) zlib/1.2.11-GCCcore-10.2.0 => zlib/1.2.11-GCCcore-10.3.0 The following have been reloaded with a version change: 1) GCC/10.3.0 => GCC/9.3.0 2) GCCcore/10.3.0 => GCCcore/9.3.0 3) OpenMPI/4.1.1-GCC-10.3.0 => OpenMPI/4.0.3-GCC-9.3.0 4) UCX/1.10.0-GCCcore-10.3.0 => UCX/1.8.0-GCCcore-9.3.0 5) XZ/5.2.5-GCCcore-10.3.0 => XZ/5.2.5-GCCcore-9.3.0 6) binutils/2.36.1-GCCcore-10.3.0 => binutils/2.34-GCCcore-9.3.0 7) hwloc/2.4.1-GCCcore-10.3.0 => hwloc/2.2.0-GCCcore-9.3.0 8) libpciaccess/0.16-GCCcore-10.3.0 => libpciaccess/0.16-GCCcore-9.3.0 9) libxml2/2.9.10-GCCcore-10.3.0 => libxml2/2.9.10-GCCcore-9.3.0 10) numactl/2.0.14-GCCcore-10.3.0 => numactl/2.0.13-GCCcore-9.3.0 11) zlib/1.2.11-GCCcore-10.3.0 => zlib/1.2.11-GCCcore-9.3.0 LAMMPS (3 Mar 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 data file ... orthogonal box = (-0.5 -0.5 -0.5) to (0.5 0.5 0.5) 4 by 7 by 8 MPI processor grid reading atoms ... 2653 atoms scanning bonds ... 3 = max bonds/atom scanning angles ... 3 = max angles/atom reading bonds ... 2256 bonds reading angles ... 2574 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 3 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 18 = max # of 1-4 neighbors 18 = max # of special neighbors special bonds CPU = 0.0343345 secs read_data CPU = 0.0851148 secs 773 atoms in group carbon 600 atoms in group ox 1200 atoms in group hy 40 atoms in group na 40 atoms in group cl 0 atoms in group piston1 0 atoms in group piston2 0 atoms in group bothpistons 2653 atoms in group membrane1_atoms 2653 atoms in group totalmembrane 1453 atoms in group not_hy 0 atoms in group in_freemembrane_1zone 0 atoms in group membrane1_free 2653 atoms in group membrane1_rigid 1800 atoms in group water 1880 atoms in group saltwater 773 atoms in group notsaltwater 1880 atoms in group thermostat_target Setting atom values ... 600 settings made for charge Setting atom values ... 1200 settings made for charge Setting atom values ... 40 settings made for charge Setting atom values ... 40 settings made for charge Reading potential file CH.airebo_real with DATE: 2011-10-25 WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:485) WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:708) PPPM initialization ... extracting TIP4P info from pair style 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) = 0.306725 grid = 3 3 3 stencil order = 5 estimated absolute RMS force accuracy = 0.0034311 estimated relative force accuracy = 1.03326e-05 using double precision FFTW3 3d grid and FFT values/proc = 2197 3 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 15.3092 ghost atom cutoff = 15.3092 binsize = 7.6546, bins = 1 1 1 4 neighbor lists, perpetual/occasional/extra = 4 0 0 (1) pair lj/cut/tip4p/long, perpetual, skip from (3) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair airebo, perpetual, skip from (4) attributes: full, newton on, ghost pair build: skip/ghost stencil: none bin: none (3) neighbor class addition, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (4) neighbor class addition, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:936) Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun noticed that process rank 7 with PID 0 on node slurm-compute-h23a5-u14-svn1 exited on signal 9 (Killed). --------------------------------------------------------------------------