# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.266347639262676*${_u_distance} variable latticeconst_converted equal 5.266347639262676*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000468016 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 146059.083903987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 146059.083903987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 146059.083903987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.23 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -179.69595 -179.69595 -320.89028 -320.89028 273.15 273.15 146059.08 146059.08 1032.5419 1032.5419 1000 -46.341368 -46.341368 -176.53353 -176.53353 251.86556 251.86556 202568.8 202568.8 1724.8298 1724.8298 Loop time of 28.8437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.012 hours/ns, 34.670 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.596 | 27.596 | 27.596 | 0.0 | 95.67 Neigh | 0.7034 | 0.7034 | 0.7034 | 0.0 | 2.44 Comm | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35503 | 0.35503 | 0.35503 | 0.0 | 1.23 Other | | 0.03916 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6511 ave 6511 max 6511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472620 ave 472620 max 472620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472620 Ave neighs/atom = 118.155 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -46.341368 -46.341368 -176.53353 -176.53353 251.86556 251.86556 202568.8 202568.8 1724.8298 1724.8298 2000 8.7467488 8.7467488 -132.88345 -132.88345 273.99323 273.99323 268620.06 268620.06 816.78787 816.78787 Loop time of 21.542 on 1 procs for 1000 steps with 4000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.421 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.209 | 20.209 | 20.209 | 0.0 | 93.81 Neigh | 0.61436 | 0.61436 | 0.61436 | 0.0 | 2.85 Comm | 0.16357 | 0.16357 | 0.16357 | 0.0 | 0.76 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47605 | 0.47605 | 0.47605 | 0.0 | 2.21 Other | | 0.07866 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353564 ave 353564 max 353564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353564 Ave neighs/atom = 88.391 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 8.7467488 8.7467488 -132.88345 -132.88345 273.99323 273.99323 268620.06 268620.06 816.78787 816.78787 3000 31.761844 31.761844 -107.62786 -107.62786 269.65884 269.65884 331924.22 331924.22 495.00908 495.00908 Loop time of 17.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.653 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.555 | 16.555 | 16.555 | 0.0 | 93.79 Neigh | 0.49611 | 0.49611 | 0.49611 | 0.0 | 2.81 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42325 | 0.42325 | 0.42325 | 0.0 | 2.40 Other | | 0.0579 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286014 ave 286014 max 286014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286014 Ave neighs/atom = 71.5035 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 31.761844 31.761844 -107.62786 -107.62786 269.65884 269.65884 331924.22 331924.22 495.00908 495.00908 4000 52.091351 52.091351 -89.359021 -89.359021 273.64534 273.64534 399639.12 399639.12 368.5001 368.5001 Loop time of 15.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 5.706 ns/day, 4.206 hours/ns, 66.045 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.217 | 14.217 | 14.217 | 0.0 | 93.90 Neigh | 0.40996 | 0.40996 | 0.40996 | 0.0 | 2.71 Comm | 0.096689 | 0.096689 | 0.096689 | 0.0 | 0.64 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37915 | 0.37915 | 0.37915 | 0.0 | 2.50 Other | | 0.03785 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4959 ave 4959 max 4959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235132 ave 235132 max 235132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235132 Ave neighs/atom = 58.783 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 52.091351 52.091351 -89.359021 -89.359021 273.64534 273.64534 399639.12 399639.12 368.5001 368.5001 5000 65.797218 65.797218 -74.781937 -74.781937 271.95991 271.95991 475739.33 475739.33 305.2534 305.2534 Loop time of 12.298 on 1 procs for 1000 steps with 4000 atoms Performance: 7.026 ns/day, 3.416 hours/ns, 81.314 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 92.82 Neigh | 0.3169 | 0.3169 | 0.3169 | 0.0 | 2.58 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 1.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41479 | 0.41479 | 0.41479 | 0.0 | 3.37 Other | | 0.01738 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4593 ave 4593 max 4593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198690 ave 198690 max 198690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198690 Ave neighs/atom = 49.6725 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.67333555257, Press = 303.42147797417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 65.797218 65.797218 -74.781937 -74.781937 271.95991 271.95991 475739.33 475739.33 305.2534 305.2534 6000 77.382179 77.382179 -63.953152 -63.953152 273.42278 273.42278 562883.6 562883.6 243.73212 243.73212 Loop time of 11.1578 on 1 procs for 1000 steps with 4000 atoms Performance: 7.743 ns/day, 3.099 hours/ns, 89.623 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 92.66 Neigh | 0.2797 | 0.2797 | 0.2797 | 0.0 | 2.51 Comm | 0.052208 | 0.052208 | 0.052208 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45902 | 0.45902 | 0.45902 | 0.0 | 4.11 Other | | 0.02807 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4316 ave 4316 max 4316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168282 ave 168282 max 168282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168282 Ave neighs/atom = 42.0705 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.153559652151, Press = 271.824151611722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 77.382179 77.382179 -63.953152 -63.953152 273.42278 273.42278 562883.6 562883.6 243.73212 243.73212 7000 87.31322 87.31322 -54.575508 -54.575508 274.49337 274.49337 665637.1 665637.1 204.50453 204.50453 Loop time of 10.1064 on 1 procs for 1000 steps with 4000 atoms Performance: 8.549 ns/day, 2.807 hours/ns, 98.947 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2459 | 9.2459 | 9.2459 | 0.0 | 91.49 Neigh | 0.37471 | 0.37471 | 0.37471 | 0.0 | 3.71 Comm | 0.030795 | 0.030795 | 0.030795 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43812 | 0.43812 | 0.43812 | 0.0 | 4.34 Other | | 0.01683 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143170 ave 143170 max 143170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143170 Ave neighs/atom = 35.7925 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.205481770505, Press = 250.969056969674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 87.31322 87.31322 -54.575508 -54.575508 274.49337 274.49337 665637.1 665637.1 204.50453 204.50453 8000 93.367026 93.367026 -45.934762 -45.934762 269.48875 269.48875 784900.81 784900.81 174.16188 174.16188 Loop time of 8.14972 on 1 procs for 1000 steps with 4000 atoms Performance: 10.602 ns/day, 2.264 hours/ns, 122.704 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3158 | 7.3158 | 7.3158 | 0.0 | 89.77 Neigh | 0.32859 | 0.32859 | 0.32859 | 0.0 | 4.03 Comm | 0.069228 | 0.069228 | 0.069228 | 0.0 | 0.85 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41917 | 0.41917 | 0.41917 | 0.0 | 5.14 Other | | 0.01685 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120768 ave 120768 max 120768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120768 Ave neighs/atom = 30.192 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.095657324094, Press = 231.276684426122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 93.367026 93.367026 -45.934762 -45.934762 269.48875 269.48875 784900.81 784900.81 174.16188 174.16188 9000 103.12563 103.12563 -39.34742 -39.34742 275.62378 275.62378 923128.23 923128.23 150.80387 150.80387 Loop time of 7.49232 on 1 procs for 1000 steps with 4000 atoms Performance: 11.532 ns/day, 2.081 hours/ns, 133.470 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5823 | 6.5823 | 6.5823 | 0.0 | 87.85 Neigh | 0.30158 | 0.30158 | 0.30158 | 0.0 | 4.03 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 1.43 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.44451 | 0.44451 | 0.44451 | 0.0 | 5.93 Other | | 0.05656 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3541 ave 3541 max 3541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103452 ave 103452 max 103452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103452 Ave neighs/atom = 25.863 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.125929464332, Press = 213.506236967808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 103.12563 103.12563 -39.34742 -39.34742 275.62378 275.62378 923128.23 923128.23 150.80387 150.80387 10000 107.68319 107.68319 -33.303446 -33.303446 272.74822 272.74822 1089368.4 1089368.4 133.72043 133.72043 Loop time of 6.90535 on 1 procs for 1000 steps with 4000 atoms Performance: 12.512 ns/day, 1.918 hours/ns, 144.815 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0164 | 6.0164 | 6.0164 | 0.0 | 87.13 Neigh | 0.27247 | 0.27247 | 0.27247 | 0.0 | 3.95 Comm | 0.045781 | 0.045781 | 0.045781 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51424 | 0.51424 | 0.51424 | 0.0 | 7.45 Other | | 0.05639 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87292 ave 87292 max 87292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87292 Ave neighs/atom = 21.823 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.126891329968, Press = 199.033258708885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 107.68319 107.68319 -33.303446 -33.303446 272.74822 272.74822 1089368.4 1089368.4 133.72043 133.72043 11000 112.2198 112.2198 -28.802339 -28.802339 272.81688 272.81688 1285741.5 1285741.5 109.9111 109.9111 Loop time of 6.11194 on 1 procs for 1000 steps with 4000 atoms Performance: 14.136 ns/day, 1.698 hours/ns, 163.614 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3903 | 5.3903 | 5.3903 | 0.0 | 88.19 Neigh | 0.22739 | 0.22739 | 0.22739 | 0.0 | 3.72 Comm | 0.044249 | 0.044249 | 0.044249 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41414 | 0.41414 | 0.41414 | 0.0 | 6.78 Other | | 0.03579 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74748 ave 74748 max 74748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74748 Ave neighs/atom = 18.687 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.295486062944, Press = 186.013270216633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 112.2198 112.2198 -28.802339 -28.802339 272.81688 272.81688 1285741.5 1285741.5 109.9111 109.9111 12000 117.38295 117.38295 -24.175359 -24.175359 273.85415 273.85415 1516369.7 1516369.7 93.692418 93.692418 Loop time of 4.54878 on 1 procs for 1000 steps with 4000 atoms Performance: 18.994 ns/day, 1.264 hours/ns, 219.839 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7698 | 3.7698 | 3.7698 | 0.0 | 82.87 Neigh | 0.26607 | 0.26607 | 0.26607 | 0.0 | 5.85 Comm | 0.063404 | 0.063404 | 0.063404 | 0.0 | 1.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43409 | 0.43409 | 0.43409 | 0.0 | 9.54 Other | | 0.01541 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63402 ave 63402 max 63402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63402 Ave neighs/atom = 15.8505 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.188545942582, Press = 174.142726090777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 117.38295 117.38295 -24.175359 -24.175359 273.85415 273.85415 1516369.7 1516369.7 93.692418 93.692418 13000 119.82746 119.82746 -21.098416 -21.098416 272.63066 272.63066 1786797.6 1786797.6 77.281087 77.281087 Loop time of 4.54016 on 1 procs for 1000 steps with 4000 atoms Performance: 19.030 ns/day, 1.261 hours/ns, 220.257 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7203 | 3.7203 | 3.7203 | 0.0 | 81.94 Neigh | 0.22285 | 0.22285 | 0.22285 | 0.0 | 4.91 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 2.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37949 | 0.37949 | 0.37949 | 0.0 | 8.36 Other | | 0.1153 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54130 ave 54130 max 54130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54130 Ave neighs/atom = 13.5325 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.085250017787, Press = 163.267943463825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 119.82746 119.82746 -21.098416 -21.098416 272.63066 272.63066 1786797.6 1786797.6 77.281087 77.281087 14000 124.11669 124.11669 -17.283804 -17.283804 273.54884 273.54884 2105004 2105004 70.901795 70.901795 Loop time of 4.13557 on 1 procs for 1000 steps with 4000 atoms Performance: 20.892 ns/day, 1.149 hours/ns, 241.805 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5397 | 3.5397 | 3.5397 | 0.0 | 85.59 Neigh | 0.1516 | 0.1516 | 0.1516 | 0.0 | 3.67 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40736 | 0.40736 | 0.40736 | 0.0 | 9.85 Other | | 0.01533 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 11.546 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.040876448758, Press = 153.405208308789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 124.11669 124.11669 -17.283804 -17.283804 273.54884 273.54884 2105004 2105004 70.901795 70.901795 15000 126.81722 126.81722 -14.627068 -14.627068 273.63357 273.63357 2482932.3 2482932.3 58.628017 58.628017 Loop time of 3.79194 on 1 procs for 1000 steps with 4000 atoms Performance: 22.785 ns/day, 1.053 hours/ns, 263.717 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0719 | 3.0719 | 3.0719 | 0.0 | 81.01 Neigh | 0.20071 | 0.20071 | 0.20071 | 0.0 | 5.29 Comm | 0.040733 | 0.040733 | 0.040733 | 0.0 | 1.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4433 | 0.4433 | 0.4433 | 0.0 | 11.69 Other | | 0.03526 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38706 ave 38706 max 38706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38706 Ave neighs/atom = 9.6765 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035602554043, Press = 144.502989128817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 126.81722 126.81722 -14.627068 -14.627068 273.63357 273.63357 2482932.3 2482932.3 58.628017 58.628017 16000 127.08307 127.08307 -12.72863 -12.72863 270.47521 270.47521 2928089 2928089 49.23063 49.23063 Loop time of 3.58846 on 1 procs for 1000 steps with 4000 atoms Performance: 24.077 ns/day, 0.997 hours/ns, 278.671 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7868 | 2.7868 | 2.7868 | 0.0 | 77.66 Neigh | 0.13764 | 0.13764 | 0.13764 | 0.0 | 3.84 Comm | 0.099529 | 0.099529 | 0.099529 | 0.0 | 2.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52955 | 0.52955 | 0.52955 | 0.0 | 14.76 Other | | 0.0349 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2263 ave 2263 max 2263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32974 ave 32974 max 32974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32974 Ave neighs/atom = 8.2435 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.025017457099, Press = 136.346026252319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.08307 127.08307 -12.72863 -12.72863 270.47521 270.47521 2928089 2928089 49.23063 49.23063 17000 126.49979 126.49979 -10.821328 -10.821328 265.65701 265.65701 3451047.5 3451047.5 41.487779 41.487779 Loop time of 3.37693 on 1 procs for 1000 steps with 4000 atoms Performance: 25.585 ns/day, 0.938 hours/ns, 296.127 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5049 | 2.5049 | 2.5049 | 0.0 | 74.18 Neigh | 0.23618 | 0.23618 | 0.23618 | 0.0 | 6.99 Comm | 0.054361 | 0.054361 | 0.054361 | 0.0 | 1.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50649 | 0.50649 | 0.50649 | 0.0 | 15.00 Other | | 0.07495 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28056 ave 28056 max 28056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28056 Ave neighs/atom = 7.014 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.947182768309, Press = 128.867573724265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 126.49979 126.49979 -10.821328 -10.821328 265.65701 265.65701 3451047.5 3451047.5 41.487779 41.487779 18000 131.27515 131.27515 -9.363833 -9.363833 272.07566 272.07566 4061196.6 4061196.6 36.196787 36.196787 Loop time of 3.10939 on 1 procs for 1000 steps with 4000 atoms Performance: 27.787 ns/day, 0.864 hours/ns, 321.606 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3886 | 2.3886 | 2.3886 | 0.0 | 76.82 Neigh | 0.13374 | 0.13374 | 0.13374 | 0.0 | 4.30 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 0.57 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.49471 | 0.49471 | 0.49471 | 0.0 | 15.91 Other | | 0.07458 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1987 ave 1987 max 1987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 6.038 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838810132596, Press = 121.987427991304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 131.27515 131.27515 -9.363833 -9.363833 272.07566 272.07566 4061196.6 4061196.6 36.196787 36.196787 19000 133.0653 133.0653 -7.6898581 -7.6898581 272.30039 272.30039 4784741.3 4784741.3 31.506238 31.506238 Loop time of 2.42443 on 1 procs for 1000 steps with 4000 atoms Performance: 35.637 ns/day, 0.673 hours/ns, 412.468 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7943 | 1.7943 | 1.7943 | 0.0 | 74.01 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 4.61 Comm | 0.08693 | 0.08693 | 0.08693 | 0.0 | 3.59 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37746 | 0.37746 | 0.37746 | 0.0 | 15.57 Other | | 0.05399 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1874 ave 1874 max 1874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20436 ave 20436 max 20436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20436 Ave neighs/atom = 5.109 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842762200897, Press = 115.700355777295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 133.0653 133.0653 -7.6898581 -7.6898581 272.30039 272.30039 4784741.3 4784741.3 31.506238 31.506238 20000 134.28934 134.28934 -6.7938534 -6.7938534 272.93501 272.93501 5636174.6 5636174.6 26.85224 26.85224 Loop time of 2.36016 on 1 procs for 1000 steps with 4000 atoms Performance: 36.608 ns/day, 0.656 hours/ns, 423.700 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8634 | 1.8634 | 1.8634 | 0.0 | 78.95 Neigh | 0.084457 | 0.084457 | 0.084457 | 0.0 | 3.58 Comm | 0.015662 | 0.015662 | 0.015662 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36304 | 0.36304 | 0.36304 | 0.0 | 15.38 Other | | 0.03355 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1788 ave 1788 max 1788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 4.346 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.897471856816, Press = 109.919384562112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.424 | 6.424 | 6.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 134.28934 134.28934 -6.7938534 -6.7938534 272.93501 272.93501 5636174.6 5636174.6 26.85224 26.85224 21000 133.65106 133.65106 -5.8932161 -5.8932161 269.95786 269.95786 6635257.7 6635257.7 22.048191 22.048191 Loop time of 1.92529 on 1 procs for 1000 steps with 4000 atoms Performance: 44.876 ns/day, 0.535 hours/ns, 519.402 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 73.96 Neigh | 0.06434 | 0.06434 | 0.06434 | 0.0 | 3.34 Comm | 0.054154 | 0.054154 | 0.054154 | 0.0 | 2.81 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.3693 | 0.3693 | 0.3693 | 0.0 | 19.18 Other | | 0.01357 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 3.6575 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911020307123, Press = 104.588403417652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 133.65106 133.65106 -5.8932161 -5.8932161 269.95786 269.95786 6635257.7 6635257.7 22.048191 22.048191 22000 135.31673 135.31673 -4.9663667 -4.9663667 271.38715 271.38715 7808362.7 7808362.7 18.983505 18.983505 Loop time of 2.20113 on 1 procs for 1000 steps with 4000 atoms Performance: 39.253 ns/day, 0.611 hours/ns, 454.312 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5106 | 1.5106 | 1.5106 | 0.0 | 68.63 Neigh | 0.16911 | 0.16911 | 0.16911 | 0.0 | 7.68 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 1.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46321 | 0.46321 | 0.46321 | 0.0 | 21.04 Other | | 0.03341 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12326 ave 12326 max 12326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12326 Ave neighs/atom = 3.0815 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894855205949, Press = 99.673831799194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 135.31673 135.31673 -4.9663667 -4.9663667 271.38715 271.38715 7808362.7 7808362.7 18.983505 18.983505 23000 136.87762 136.87762 -4.2793293 -4.2793293 273.0777 273.0777 9192067.5 9192067.5 16.161294 16.161294 Loop time of 2.09731 on 1 procs for 1000 steps with 4000 atoms Performance: 41.196 ns/day, 0.583 hours/ns, 476.801 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 70.10 Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 6.52 Comm | 0.03397 | 0.03397 | 0.03397 | 0.0 | 1.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44352 | 0.44352 | 0.44352 | 0.0 | 21.15 Other | | 0.01284 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1519 ave 1519 max 1519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10550 ave 10550 max 10550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10550 Ave neighs/atom = 2.6375 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.900908219677, Press = 95.1381273281124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 136.87762 136.87762 -4.2793293 -4.2793293 273.0777 273.0777 9192067.5 9192067.5 16.161294 16.161294 24000 138.03775 138.03775 -3.4235251 -3.4235251 273.66644 273.66644 10818770 10818770 13.827078 13.827078 Loop time of 1.90719 on 1 procs for 1000 steps with 4000 atoms Performance: 45.302 ns/day, 0.530 hours/ns, 524.331 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 62.84 Neigh | 0.14432 | 0.14432 | 0.14432 | 0.0 | 7.57 Comm | 0.033766 | 0.033766 | 0.033766 | 0.0 | 1.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48712 | 0.48712 | 0.48712 | 0.0 | 25.54 Other | | 0.04342 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8892 Ave neighs/atom = 2.223 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.978351770495, Press = 90.9408757289984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 138.03775 138.03775 -3.4235251 -3.4235251 273.66644 273.66644 10818770 10818770 13.827078 13.827078 25000 135.97211 135.97211 -2.904501 -2.904501 268.66623 268.66623 12722455 12722455 11.578841 11.578841 Loop time of 1.77337 on 1 procs for 1000 steps with 4000 atoms Performance: 48.721 ns/day, 0.493 hours/ns, 563.897 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99779 | 0.99779 | 0.99779 | 0.0 | 56.26 Neigh | 0.15279 | 0.15279 | 0.15279 | 0.0 | 8.62 Comm | 0.042996 | 0.042996 | 0.042996 | 0.0 | 2.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48674 | 0.48674 | 0.48674 | 0.0 | 27.45 Other | | 0.09304 | | | 5.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7538 ave 7538 max 7538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7538 Ave neighs/atom = 1.8845 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901501317262, Press = 87.0477680057198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.626 | 6.626 | 6.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 135.97211 135.97211 -2.904501 -2.904501 268.66623 268.66623 12722455 12722455 11.578841 11.578841 26000 138.38132 138.38132 -2.4567138 -2.4567138 272.46073 272.46073 14956001 14956001 9.924432 9.924432 Loop time of 1.89959 on 1 procs for 1000 steps with 4000 atoms Performance: 45.483 ns/day, 0.528 hours/ns, 526.429 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 67.06 Neigh | 0.082685 | 0.082685 | 0.082685 | 0.0 | 4.35 Comm | 0.023095 | 0.023095 | 0.023095 | 0.0 | 1.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40726 | 0.40726 | 0.40726 | 0.0 | 21.44 Other | | 0.1126 | | | 5.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1251 ave 1251 max 1251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6308 ave 6308 max 6308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6308 Ave neighs/atom = 1.577 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870430400095, Press = 83.4344144238437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.679 | 6.679 | 6.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.38132 138.38132 -2.4567138 -2.4567138 272.46073 272.46073 14956001 14956001 9.924432 9.924432 27000 138.72377 138.72377 -2.242139 -2.242139 272.70811 272.70811 17582538 17582538 8.5559783 8.5559783 Loop time of 1.56239 on 1 procs for 1000 steps with 4000 atoms Performance: 55.300 ns/day, 0.434 hours/ns, 640.046 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 69.09 Neigh | 0.061319 | 0.061319 | 0.061319 | 0.0 | 3.92 Comm | 0.012029 | 0.012029 | 0.012029 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37642 | 0.37642 | 0.37642 | 0.0 | 24.09 Other | | 0.03315 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1147 ave 1147 max 1147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.879150234082, Press = 80.0766326841877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 138.72377 138.72377 -2.242139 -2.242139 272.70811 272.70811 17582538 17582538 8.5559783 8.5559783 28000 139.82335 139.82335 -1.9056033 -1.9056033 274.18427 274.18427 20663894 20663894 7.3445662 7.3445662 Loop time of 1.78705 on 1 procs for 1000 steps with 4000 atoms Performance: 48.348 ns/day, 0.496 hours/ns, 559.580 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 61.56 Neigh | 0.10414 | 0.10414 | 0.10414 | 0.0 | 5.83 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 1.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48701 | 0.48701 | 0.48701 | 0.0 | 27.25 Other | | 0.06335 | | | 3.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4802 Ave neighs/atom = 1.2005 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.8943377711, Press = 76.9504299373534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.831 | 6.831 | 6.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 139.82335 139.82335 -1.9056033 -1.9056033 274.18427 274.18427 20663894 20663894 7.3445662 7.3445662 29000 141.80773 141.80773 -1.6628239 -1.6628239 277.55351 277.55351 24271819 24271819 6.2421985 6.2421985 Loop time of 1.56461 on 1 procs for 1000 steps with 4000 atoms Performance: 55.221 ns/day, 0.435 hours/ns, 639.135 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96461 | 0.96461 | 0.96461 | 0.0 | 61.65 Neigh | 0.15332 | 0.15332 | 0.15332 | 0.0 | 9.80 Comm | 0.011077 | 0.011077 | 0.011077 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39848 | 0.39848 | 0.39848 | 0.0 | 25.47 Other | | 0.03709 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4076 ave 4076 max 4076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4076 Ave neighs/atom = 1.019 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892715376283, Press = 74.0344077832475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.014 | 7.014 | 7.014 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.80773 141.80773 -1.6628239 -1.6628239 277.55351 277.55351 24271819 24271819 6.2421985 6.2421985 30000 138.79715 138.79715 -1.6315236 -1.6315236 271.6688 271.6688 28510284 28510284 5.2313477 5.2313477 Loop time of 1.46882 on 1 procs for 1000 steps with 4000 atoms Performance: 58.823 ns/day, 0.408 hours/ns, 680.819 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95585 | 0.95585 | 0.95585 | 0.0 | 65.08 Neigh | 0.12631 | 0.12631 | 0.12631 | 0.0 | 8.60 Comm | 0.010559 | 0.010559 | 0.010559 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3433 | 0.3433 | 0.3433 | 0.0 | 23.37 Other | | 0.03277 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3450 Ave neighs/atom = 0.8625 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89827400422, Press = 71.3120787650048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 138.79715 138.79715 -1.6315236 -1.6315236 271.6688 271.6688 28510284 28510284 5.2313477 5.2313477 31000 140.68373 140.68373 -1.0068612 -1.0068612 274.11005 274.11005 33477152 33477152 4.5225061 4.5225061 Loop time of 1.54693 on 1 procs for 1000 steps with 4000 atoms Performance: 55.852 ns/day, 0.430 hours/ns, 646.440 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9687 | 0.9687 | 0.9687 | 0.0 | 62.62 Neigh | 0.18285 | 0.18285 | 0.18285 | 0.0 | 11.82 Comm | 0.030272 | 0.030272 | 0.030272 | 0.0 | 1.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35255 | 0.35255 | 0.35255 | 0.0 | 22.79 Other | | 0.01254 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 883 ave 883 max 883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2904 Ave neighs/atom = 0.726 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904815692333, Press = 68.7664250747206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.184 | 7.184 | 7.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 140.68373 140.68373 -1.0068612 -1.0068612 274.11005 274.11005 33477152 33477152 4.5225061 4.5225061 32000 140.58571 140.58571 -1.0007878 -1.0007878 273.90867 273.90867 39291014 39291014 3.8299755 3.8299755 Loop time of 1.26924 on 1 procs for 1000 steps with 4000 atoms Performance: 68.072 ns/day, 0.353 hours/ns, 787.872 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78222 | 0.78222 | 0.78222 | 0.0 | 61.63 Neigh | 0.12449 | 0.12449 | 0.12449 | 0.0 | 9.81 Comm | 0.029727 | 0.029727 | 0.029727 | 0.0 | 2.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30051 | 0.30051 | 0.30051 | 0.0 | 23.68 Other | | 0.03226 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 841 ave 841 max 841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2406 ave 2406 max 2406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2406 Ave neighs/atom = 0.6015 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896442069551, Press = 66.3815781681318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.58571 140.58571 -1.0007878 -1.0007878 273.90867 273.90867 39291014 39291014 3.8299755 3.8299755 33000 140.34695 140.34695 -0.84293902 -0.84293902 273.14142 273.14142 46106837 46106837 3.2485489 3.2485489 Loop time of 1.32583 on 1 procs for 1000 steps with 4000 atoms Performance: 65.167 ns/day, 0.368 hours/ns, 754.246 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73391 | 0.73391 | 0.73391 | 0.0 | 55.36 Neigh | 0.13781 | 0.13781 | 0.13781 | 0.0 | 10.39 Comm | 0.0094721 | 0.0094721 | 0.0094721 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41265 | 0.41265 | 0.41265 | 0.0 | 31.12 Other | | 0.03195 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2042 ave 2042 max 2042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2042 Ave neighs/atom = 0.5105 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896388686197, Press = 64.1450048752167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.484 | 7.484 | 7.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.34695 140.34695 -0.84293902 -0.84293902 273.14142 273.14142 46106837 46106837 3.2485489 3.2485489 34000 142.86203 142.86203 -0.77045473 -0.77045473 277.86679 277.86679 54091358 54091358 2.8180892 2.8180892 Loop time of 1.48703 on 1 procs for 1000 steps with 4000 atoms Performance: 58.102 ns/day, 0.413 hours/ns, 672.482 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67072 | 0.67072 | 0.67072 | 0.0 | 45.10 Neigh | 0.17512 | 0.17512 | 0.17512 | 0.0 | 11.78 Comm | 0.030914 | 0.030914 | 0.030914 | 0.0 | 2.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5375 | 0.5375 | 0.5375 | 0.0 | 36.15 Other | | 0.07274 | | | 4.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 759 ave 759 max 759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1798 ave 1798 max 1798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1798 Ave neighs/atom = 0.4495 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912425622855, Press = 62.0442643996831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.714 | 7.714 | 7.714 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.86203 142.86203 -0.77045473 -0.77045473 277.86679 277.86679 54091358 54091358 2.8180892 2.8180892 35000 139.84718 139.84718 -0.76406112 -0.76406112 272.02198 272.02198 63426263 63426263 2.3720766 2.3720766 Loop time of 1.0726 on 1 procs for 1000 steps with 4000 atoms Performance: 80.552 ns/day, 0.298 hours/ns, 932.317 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58502 | 0.58502 | 0.58502 | 0.0 | 54.54 Neigh | 0.14628 | 0.14628 | 0.14628 | 0.0 | 13.64 Comm | 0.029184 | 0.029184 | 0.029184 | 0.0 | 2.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30035 | 0.30035 | 0.30035 | 0.0 | 28.00 Other | | 0.01174 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1526 ave 1526 max 1526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1526 Ave neighs/atom = 0.3815 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907931671106, Press = 60.0681336619087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.972 | 7.972 | 7.972 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.84718 139.84718 -0.76406112 -0.76406112 272.02198 272.02198 63426263 63426263 2.3720766 2.3720766 36000 138.07211 138.07211 -0.53835915 -0.53835915 268.15134 268.15134 74353491 74353491 1.9916637 1.9916637 Loop time of 1.25758 on 1 procs for 1000 steps with 4000 atoms Performance: 68.703 ns/day, 0.349 hours/ns, 795.176 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55041 | 0.55041 | 0.55041 | 0.0 | 43.77 Neigh | 0.16188 | 0.16188 | 0.16188 | 0.0 | 12.87 Comm | 0.049295 | 0.049295 | 0.049295 | 0.0 | 3.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44395 | 0.44395 | 0.44395 | 0.0 | 35.30 Other | | 0.05201 | | | 4.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346 Ave neighs/atom = 0.3365 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890811578706, Press = 58.2070644392051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.183 | 8.183 | 8.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 138.07211 138.07211 -0.53835915 -0.53835915 268.15134 268.15134 74353491 74353491 1.9916637 1.9916637 37000 140.82036 140.82036 -0.40742905 -0.40742905 273.21473 273.21473 87116467 87116467 1.7358285 1.7358285 Loop time of 1.09798 on 1 procs for 1000 steps with 4000 atoms Performance: 78.690 ns/day, 0.305 hours/ns, 910.766 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51683 | 0.51683 | 0.51683 | 0.0 | 47.07 Neigh | 0.23726 | 0.23726 | 0.23726 | 0.0 | 21.61 Comm | 0.0089519 | 0.0089519 | 0.0089519 | 0.0 | 0.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32319 | 0.32319 | 0.32319 | 0.0 | 29.44 Other | | 0.01171 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1132 ave 1132 max 1132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132 Ave neighs/atom = 0.283 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.881424006816, Press = 56.451899880889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.491 | 8.491 | 8.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.82036 140.82036 -0.40742905 -0.40742905 273.21473 273.21473 87116467 87116467 1.7358285 1.7358285 38000 140.67232 140.67232 -0.44043425 -0.44043425 272.99219 272.99219 1.0209128e+08 1.0209128e+08 1.4754436 1.4754436 Loop time of 1.27134 on 1 procs for 1000 steps with 4000 atoms Performance: 67.960 ns/day, 0.353 hours/ns, 786.573 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61795 | 0.61795 | 0.61795 | 0.0 | 48.61 Neigh | 0.23458 | 0.23458 | 0.23458 | 0.0 | 18.45 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 2.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37802 | 0.37802 | 0.37802 | 0.0 | 29.73 Other | | 0.01162 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1014 ave 1014 max 1014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014 Ave neighs/atom = 0.2535 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.889103040655, Press = 54.7946660652633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.92 | 8.92 | 8.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.67232 140.67232 -0.44043425 -0.44043425 272.99219 272.99219 1.0209128e+08 1.0209128e+08 1.4754436 1.4754436 39000 140.93386 140.93386 -0.33018177 -0.33018177 273.28487 273.28487 1.1960424e+08 1.1960424e+08 1.2601537 1.2601537 Loop time of 0.552975 on 1 procs for 1000 steps with 4000 atoms Performance: 156.246 ns/day, 0.154 hours/ns, 1808.400 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29569 | 0.29569 | 0.29569 | 0.0 | 53.47 Neigh | 0.082399 | 0.082399 | 0.082399 | 0.0 | 14.90 Comm | 0.0087435 | 0.0087435 | 0.0087435 | 0.0 | 1.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15454 | 0.15454 | 0.15454 | 0.0 | 27.95 Other | | 0.01158 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850 Ave neighs/atom = 0.2125 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90707761487, Press = 53.2277881892928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.299 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 140.93386 140.93386 -0.33018177 -0.33018177 273.28487 273.28487 1.1960424e+08 1.1960424e+08 1.2601537 1.2601537 40000 138.32679 138.32679 -0.24460349 -0.24460349 268.07576 268.07576 1.4005996e+08 1.4005996e+08 1.0575302 1.0575302 Loop time of 1.0306 on 1 procs for 1000 steps with 4000 atoms Performance: 83.835 ns/day, 0.286 hours/ns, 970.312 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41749 | 0.41749 | 0.41749 | 0.0 | 40.51 Neigh | 0.27137 | 0.27137 | 0.27137 | 0.0 | 26.33 Comm | 0.048527 | 0.048527 | 0.048527 | 0.0 | 4.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28219 | 0.28219 | 0.28219 | 0.0 | 27.38 Other | | 0.011 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716 ave 716 max 716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716 Ave neighs/atom = 0.179 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885779915287, Press = 51.7444317676557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.932 | 9.932 | 9.932 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 138.32679 138.32679 -0.24460349 -0.24460349 268.07576 268.07576 1.4005996e+08 1.4005996e+08 1.0575302 1.0575302 41000 140.63663 140.63663 -0.27759518 -0.27759518 272.60813 272.60813 1.6388146e+08 1.6388146e+08 0.91642202 0.91642202 Loop time of 1.02341 on 1 procs for 1000 steps with 4000 atoms Performance: 84.424 ns/day, 0.284 hours/ns, 977.125 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51586 | 0.51586 | 0.51586 | 0.0 | 50.41 Neigh | 0.19319 | 0.19319 | 0.19319 | 0.0 | 18.88 Comm | 0.0099344 | 0.0099344 | 0.0099344 | 0.0 | 0.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27332 | 0.27332 | 0.27332 | 0.0 | 26.71 Other | | 0.03108 | | | 3.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 501 ave 501 max 501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598 Ave neighs/atom = 0.1495 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 163881455.618544 A^3 has become larger than 146059083.903987 A^3. Aborting calculation. Total wall time: 0:03:29