Bad : modifier in $ ($). NOTE: The module -- cuda/9.1 -- has been deprecated and will be removed during our next maintenance in January, 2020. A list of supported versions is available via the 'module avail' command. Please email crcsupport@nd.edu with questions or concerns. Loading lammps/22Aug18 Loading requirement: intel/18.0 ompi/3.0.0/intel/18.0 cuda/9.1 LAMMPS (22 Aug 2018) Reading restart file ... restart file = 22 Aug 2018, LAMMPS = 22 Aug 2018 restoring atom style full from restart orthogonal box = (-20.7775 -20.7775 -20.778) to (20.7775 20.7775 20.778) 2 by 3 by 4 MPI processor grid restoring pair style lj/cut/coul/long from restart restoring bond style harmonic from restart restoring angle style harmonic from restart restoring dihedral style charmm from restart restoring improper style cvff from restart 3228 atoms 2011 bonds 1018 angles 20 dihedrals 2 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0.8333 4 = max # of 1-2 neighbors 5 = max # of 1-3 neighbors 8 = max # of 1-4 neighbors 11 = max # of special neighbors Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1000 = # of frozen angles Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.241866 estimated absolute RMS force accuracy = 0.00342347 estimated relative force accuracy = 1.03097e-05 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 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 = 6 6 6 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/newton bin: standard Setting up Verlet run ... Unit style : real Current step : 4050 Time step : 2 Per MPI rank memory allocation (min/avg/max) = 30.42 | 30.55 | 30.83 Mbytes Step Temp E_pair E_mol PotEng KinEng TotEng Press Volume Enthalpy v_dens 4050 7.2451729 -2.8821658e+16 15.249152 -2.8821658e+16 48.09537 -2.8821658e+16 -2.334954e+167 71759.65 -2.4436248e+167 0.61131056 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:256) Last command: run 50000 # 100ps of runtime in NVT ramping up temp ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpiexec detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[23143,1],10] Exit code: 1 --------------------------------------------------------------------------