working directory = /wrk/lnl5/vis_nemd/273K_125mol/2.0e-7 SLURM_SUBMIT_HOST = hercules.hpc.nist.gov SLURM_JOBID=153461 SLURM_JOB_NODELIST=h[310-311] SLURM_NNODES=2 SLURM_NTASKS=16 LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task LAMMPS (12 Dec 2018) using 2 OpenMP thread(s) per MPI task 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... Reading data file ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... triclinic box = (15.043 15.043 15.043) to (64.957 64.957 64.957) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 11125 atoms reading velocities ... 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... reading bonds ... reading bonds ... reading bonds ... reading bonds ... reading bonds ... 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 11000 bonds reading angles ... 11000 bonds reading angles ... 11000 bonds reading angles ... 11000 bonds reading angles ... reading bonds ... 11000 bonds reading angles ... 11000 bonds reading angles ... 11000 bonds reading angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11125 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 11000 bonds reading angles ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 6 = max angles/atom scanning dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 6 = max angles/atom scanning dihedrals ... 20750 angles reading dihedrals ... 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors reading bonds ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) Changing box ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ PPPM initialization ... reading bonds ... ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ reading bonds ... reading bonds ... 11000 bonds reading angles ... reading bonds ... 11000 bonds reading angles ... reading bonds ... 11000 bonds reading angles ... reading bonds ... 11000 bonds reading angles ... reading bonds ... 11000 bonds reading angles ... ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ 16 = max # of special neighbors Changing box ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) 11000 bonds reading angles ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 11000 bonds reading angles ... 11000 bonds reading angles ... 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 PPPM initialization ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 20750 angles reading dihedrals ... 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 28000 dihedrals reading impropers ... 500 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... 16 = max # of special neighbors Changing box ... 16 = max # of special neighbors 16 = max # of special neighbors 16 = max # of special neighbors 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 16 = max # of special neighbors Changing box ... Changing box ... Changing box ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) 16 = max # of special neighbors Changing box ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ 16 = max # of special neighbors Changing box ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ Changing box ... triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) PPPM initialization ... ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 triclinic box = (15.0269 15.043 15.043) to (64.9731 64.957 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.043) to (64.9731 64.9731 64.957) with tilt (0 0 0) triclinic box = (15.0269 15.0269 15.0269) to (64.9731 64.9731 64.9731) with tilt (0 0 0) ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 ------------------------------------------------------------ System volume is now 124596.76506881373643 A^3 Density equals to 0.88079879900000557225 g/cm3 ------------------------------------------------------------ PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 PPPM initialization ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.206888 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00208438 estimated relative force accuracy = 6.27704e-06 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard 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 = 8 8 8 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/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0 Per MPI rank memory allocation (min/avg/max) = 63.34 | 63.34 | 63.34 Mbytes Step Temp Press Pxy v_visc f_vave 0 273.00036 -1650.5777 61.8559 -31.337745 0