# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.303000003099441*${_u_distance} variable latticeconst_converted equal 3.303000003099441*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30300000309944 Lattice spacing in x,y,z = 3.303 3.303 3.303 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.03 33.03 33.03) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00028801 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36035.0992284429 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0992284429/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0992284429/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0992284429/(1*1*${_u_distance}) variable V0_metal equal 36035.0992284429/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36035.0992284429*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36035.0992284429 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16109.42 -16109.42 -16180 -16180 273.15 273.15 36035.099 36035.099 2092.0549 2092.0549 1000 -16040.03 -16040.03 -16113.748 -16113.748 285.29598 285.29598 36206.367 36206.367 3389.3445 3389.3445 Loop time of 70.7353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.479 | 70.479 | 70.479 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045389 | 0.045389 | 0.045389 | 0.0 | 0.06 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17902 | 0.17902 | 0.17902 | 0.0 | 0.25 Other | | 0.03162 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16040.03 -16040.03 -16113.748 -16113.748 285.29598 285.29598 36206.367 36206.367 3389.3445 3389.3445 2000 -16038.348 -16038.348 -16109.046 -16109.046 273.6083 273.6083 36294.062 36294.062 -422.87636 -422.87636 Loop time of 66.2127 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.392 hours/ns, 15.103 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.905 | 65.905 | 65.905 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18928 | 0.18928 | 0.18928 | 0.0 | 0.29 Other | | 0.01177 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132613 ave 132613 max 132613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265226 ave 265226 max 265226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265226 Ave neighs/atom = 132.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16038.348 -16038.348 -16109.046 -16109.046 273.6083 273.6083 36294.062 36294.062 -422.87636 -422.87636 3000 -16042.909 -16042.909 -16109.464 -16109.464 257.57385 257.57385 36302.02 36302.02 -787.62233 -787.62233 Loop time of 66.1642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.379 hours/ns, 15.114 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.768 | 65.768 | 65.768 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23491 | 0.23491 | 0.23491 | 0.0 | 0.36 Other | | 0.03227 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132087 ave 132087 max 132087 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264174 ave 264174 max 264174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264174 Ave neighs/atom = 132.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16042.909 -16042.909 -16109.464 -16109.464 257.57385 257.57385 36302.02 36302.02 -787.62233 -787.62233 4000 -16041.187 -16041.187 -16111.01 -16111.01 270.22249 270.22249 36280.977 36280.977 -33.153672 -33.153672 Loop time of 75.315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.147 ns/day, 20.921 hours/ns, 13.278 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.988 | 74.988 | 74.988 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066233 | 0.066233 | 0.066233 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22942 | 0.22942 | 0.22942 | 0.0 | 0.30 Other | | 0.03178 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131853 ave 131853 max 131853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263706 ave 263706 max 263706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263706 Ave neighs/atom = 131.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16041.187 -16041.187 -16111.01 -16111.01 270.22249 270.22249 36280.977 36280.977 -33.153672 -33.153672 5000 -16039.708 -16039.708 -16109.9 -16109.9 271.64812 271.64812 36268.873 36268.873 739.55653 739.55653 Loop time of 81.4302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.620 hours/ns, 12.280 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.858 | 80.858 | 80.858 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41809 | 0.41809 | 0.41809 | 0.0 | 0.51 Other | | 0.04754 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132217 ave 132217 max 132217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264434 ave 264434 max 264434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264434 Ave neighs/atom = 132.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 277.921246399657, Press = 26.2908996878978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16039.708 -16039.708 -16109.9 -16109.9 271.64812 271.64812 36268.873 36268.873 739.55653 739.55653 6000 -16041.043 -16041.043 -16111.857 -16111.857 274.05698 274.05698 36324.413 36324.413 -2254.2669 -2254.2669 Loop time of 87.2491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.461 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.641 | 86.641 | 86.641 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3895 | 0.3895 | 0.3895 | 0.0 | 0.45 Other | | 0.09174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132247 ave 132247 max 132247 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264494 ave 264494 max 264494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264494 Ave neighs/atom = 132.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.241515165524, Press = 3.94038050238312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16041.043 -16041.043 -16111.857 -16111.857 274.05698 274.05698 36324.413 36324.413 -2254.2669 -2254.2669 7000 -16038.561 -16038.561 -16109.545 -16109.545 274.71403 274.71403 36272.235 36272.235 839.10368 839.10368 Loop time of 80.7036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.418 hours/ns, 12.391 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.277 | 80.277 | 80.277 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086629 | 0.086629 | 0.086629 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28882 | 0.28882 | 0.28882 | 0.0 | 0.36 Other | | 0.05154 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131979 ave 131979 max 131979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263958 ave 263958 max 263958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263958 Ave neighs/atom = 131.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.925287612847, Press = -25.6472704928667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16038.561 -16038.561 -16109.545 -16109.545 274.71403 274.71403 36272.235 36272.235 839.10368 839.10368 8000 -16041.448 -16041.448 -16110.958 -16110.958 269.01432 269.01432 36271.861 36271.861 360.15145 360.15145 Loop time of 73.3821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.177 ns/day, 20.384 hours/ns, 13.627 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.02 | 73.02 | 73.02 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090652 | 0.090652 | 0.090652 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25985 | 0.25985 | 0.25985 | 0.0 | 0.35 Other | | 0.01142 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132195 ave 132195 max 132195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264390 ave 264390 max 264390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264390 Ave neighs/atom = 132.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.625781086557, Press = -2.63940442417547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16041.448 -16041.448 -16110.958 -16110.958 269.01432 269.01432 36271.861 36271.861 360.15145 360.15145 9000 -16040.541 -16040.541 -16111.786 -16111.786 275.7271 275.7271 36308.321 36308.321 -1465.7231 -1465.7231 Loop time of 65.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.322 ns/day, 18.152 hours/ns, 15.303 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.169 | 65.169 | 65.169 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025545 | 0.025545 | 0.025545 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.19 Other | | 0.03151 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4222 ave 4222 max 4222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132192 ave 132192 max 132192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264384 ave 264384 max 264384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264384 Ave neighs/atom = 132.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.580770477678, Press = -9.4787630261346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16040.541 -16040.541 -16111.786 -16111.786 275.7271 275.7271 36308.321 36308.321 -1465.7231 -1465.7231 10000 -16040.947 -16040.947 -16111.149 -16111.149 271.69075 271.69075 36266.636 36266.636 678.19959 678.19959 Loop time of 76.9455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.374 hours/ns, 12.996 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.633 | 76.633 | 76.633 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045671 | 0.045671 | 0.045671 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23487 | 0.23487 | 0.23487 | 0.0 | 0.31 Other | | 0.03151 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132113 ave 132113 max 132113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264226 ave 264226 max 264226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264226 Ave neighs/atom = 132.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.754161204566, Press = -13.6563109908107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16040.947 -16040.947 -16111.149 -16111.149 271.69075 271.69075 36266.636 36266.636 678.19959 678.19959 11000 -16041.821 -16041.821 -16112.715 -16112.715 274.36963 274.36963 36281.525 36281.525 -301.65617 -301.65617 Loop time of 72.554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.191 ns/day, 20.154 hours/ns, 13.783 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.165 | 72.165 | 72.165 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27166 | 0.27166 | 0.27166 | 0.0 | 0.37 Other | | 0.01144 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132248 ave 132248 max 132248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264496 ave 264496 max 264496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264496 Ave neighs/atom = 132.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.815352794535, Press = -1.24223885493088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16041.821 -16041.821 -16112.715 -16112.715 274.36963 274.36963 36281.525 36281.525 -301.65617 -301.65617 12000 -16038.916 -16038.916 -16110.942 -16110.942 278.74907 278.74907 36291.713 36291.713 -395.21254 -395.21254 Loop time of 70.1591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.489 hours/ns, 14.253 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.816 | 69.816 | 69.816 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047106 | 0.047106 | 0.047106 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26445 | 0.26445 | 0.26445 | 0.0 | 0.38 Other | | 0.03152 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132135 ave 132135 max 132135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264270 ave 264270 max 264270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264270 Ave neighs/atom = 132.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.676035511214, Press = -7.48169460163122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16038.916 -16038.916 -16110.942 -16110.942 278.74907 278.74907 36291.713 36291.713 -395.21254 -395.21254 13000 -16042.223 -16042.223 -16111.743 -16111.743 269.05032 269.05032 36243.443 36243.443 1700.2636 1700.2636 Loop time of 66.8472 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.569 hours/ns, 14.959 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.498 | 66.498 | 66.498 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22283 | 0.22283 | 0.22283 | 0.0 | 0.33 Other | | 0.02428 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4296 ave 4296 max 4296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132125 ave 132125 max 132125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264250 ave 264250 max 264250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264250 Ave neighs/atom = 132.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.931086918653, Press = -0.990280135817455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16042.223 -16042.223 -16111.743 -16111.743 269.05032 269.05032 36243.443 36243.443 1700.2636 1700.2636 14000 -16041.049 -16041.049 -16112 -16112 274.58621 274.58621 36300.827 36300.827 -1202.6422 -1202.6422 Loop time of 68.7101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.257 ns/day, 19.086 hours/ns, 14.554 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.456 | 68.456 | 68.456 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045732 | 0.045732 | 0.045732 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.26 Other | | 0.0317 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4237 ave 4237 max 4237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132394 ave 132394 max 132394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264788 ave 264788 max 264788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264788 Ave neighs/atom = 132.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.697614553549, Press = 0.227933427417613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16041.049 -16041.049 -16112 -16112 274.58621 274.58621 36300.827 36300.827 -1202.6422 -1202.6422 15000 -16041.727 -16041.727 -16111.785 -16111.785 271.13488 271.13488 36269.76 36269.76 533.23921 533.23921 Loop time of 68.6404 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.067 hours/ns, 14.569 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.352 | 68.352 | 68.352 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025473 | 0.025473 | 0.025473 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 0.34 Other | | 0.03144 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132146 ave 132146 max 132146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264292 ave 264292 max 264292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264292 Ave neighs/atom = 132.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.604689313564, Press = -3.37119284801165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16041.727 -16041.727 -16111.785 -16111.785 271.13488 271.13488 36269.76 36269.76 533.23921 533.23921 16000 -16040.801 -16040.801 -16112.012 -16112.012 275.59528 275.59528 36275.245 36275.245 357.53416 357.53416 Loop time of 68.3523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.264 ns/day, 18.987 hours/ns, 14.630 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.023 | 68.023 | 68.023 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19203 | 0.19203 | 0.19203 | 0.0 | 0.28 Other | | 0.03144 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132185 ave 132185 max 132185 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264370 ave 264370 max 264370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264370 Ave neighs/atom = 132.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337495156282, Press = -3.85888395458066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16040.801 -16040.801 -16112.012 -16112.012 275.59528 275.59528 36275.245 36275.245 357.53416 357.53416 17000 -16042.464 -16042.464 -16111.922 -16111.922 268.80797 268.80797 36280.274 36280.274 130.05594 130.05594 Loop time of 78.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.904 hours/ns, 12.682 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.528 | 78.528 | 78.528 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086075 | 0.086075 | 0.086075 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22871 | 0.22871 | 0.22871 | 0.0 | 0.29 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132120 ave 132120 max 132120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264240 ave 264240 max 264240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264240 Ave neighs/atom = 132.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286323862849, Press = -3.50370482836377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16042.464 -16042.464 -16111.922 -16111.922 268.80797 268.80797 36280.274 36280.274 130.05594 130.05594 18000 -16039.207 -16039.207 -16111.823 -16111.823 281.03102 281.03102 36305.781 36305.781 -1317.17 -1317.17 Loop time of 85.4746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.743 hours/ns, 11.699 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.127 | 85.127 | 85.127 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046191 | 0.046191 | 0.046191 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23956 | 0.23956 | 0.23956 | 0.0 | 0.28 Other | | 0.06156 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132210 ave 132210 max 132210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264420 ave 264420 max 264420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264420 Ave neighs/atom = 132.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.30141588962, Press = -3.36999299375106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16039.207 -16039.207 -16111.823 -16111.823 281.03102 281.03102 36305.781 36305.781 -1317.17 -1317.17 19000 -16043.004 -16043.004 -16110.564 -16110.564 261.46402 261.46402 36309.621 36309.621 -1468.7734 -1468.7734 Loop time of 81.0436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.512 hours/ns, 12.339 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.549 | 80.549 | 80.549 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066409 | 0.066409 | 0.066409 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41694 | 0.41694 | 0.41694 | 0.0 | 0.51 Other | | 0.01146 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132037 ave 132037 max 132037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264074 ave 264074 max 264074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264074 Ave neighs/atom = 132.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.285724404468, Press = -3.61562549372682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16043.004 -16043.004 -16110.564 -16110.564 261.46402 261.46402 36309.621 36309.621 -1468.7734 -1468.7734 20000 -16035.921 -16035.921 -16109.348 -16109.348 284.17116 284.17116 36269.115 36269.115 1125.5071 1125.5071 Loop time of 76.0192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.137 ns/day, 21.116 hours/ns, 13.155 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.596 | 75.596 | 75.596 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.32 Other | | 0.07146 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131944 ave 131944 max 131944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263888 ave 263888 max 263888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263888 Ave neighs/atom = 131.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390994388455, Press = -0.509242068112114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16035.921 -16035.921 -16109.348 -16109.348 284.17116 284.17116 36269.115 36269.115 1125.5071 1125.5071 21000 -16043.286 -16043.286 -16113.372 -16113.372 271.24153 271.24153 36278.716 36278.716 -469.32456 -469.32456 Loop time of 67.857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.849 hours/ns, 14.737 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.313 | 67.313 | 67.313 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075596 | 0.075596 | 0.075596 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42555 | 0.42555 | 0.42555 | 0.0 | 0.63 Other | | 0.04275 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132135 ave 132135 max 132135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264270 ave 264270 max 264270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264270 Ave neighs/atom = 132.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412750978695, Press = -2.07568968256631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16043.286 -16043.286 -16113.372 -16113.372 271.24153 271.24153 36278.716 36278.716 -469.32456 -469.32456 22000 -16038.44 -16038.44 -16111.16 -16111.16 281.4334 281.4334 36256.795 36256.795 1378.6271 1378.6271 Loop time of 64.7148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.335 ns/day, 17.976 hours/ns, 15.452 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.43 | 64.43 | 64.43 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24751 | 0.24751 | 0.24751 | 0.0 | 0.38 Other | | 0.01151 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132218 ave 132218 max 132218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264436 ave 264436 max 264436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264436 Ave neighs/atom = 132.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416848088233, Press = -0.844618368385712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16038.44 -16038.44 -16111.16 -16111.16 281.4334 281.4334 36256.795 36256.795 1378.6271 1378.6271 23000 -16040.979 -16040.979 -16111.255 -16111.255 271.97321 271.97321 36315.271 36315.271 -1997.7601 -1997.7601 Loop time of 61.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.143 hours/ns, 16.204 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.465 | 61.465 | 61.465 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17183 | 0.17183 | 0.17183 | 0.0 | 0.28 Other | | 0.05142 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132271 ave 132271 max 132271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264542 ave 264542 max 264542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264542 Ave neighs/atom = 132.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.458973327883, Press = -0.939055010826626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16040.979 -16040.979 -16111.255 -16111.255 271.97321 271.97321 36315.271 36315.271 -1997.7601 -1997.7601 24000 -16037.676 -16037.676 -16108.992 -16108.992 276.00065 276.00065 36294.078 36294.078 -312.03609 -312.03609 Loop time of 63.8772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.744 hours/ns, 15.655 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.628 | 63.628 | 63.628 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086252 | 0.086252 | 0.086252 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.24 Other | | 0.01147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132021 ave 132021 max 132021 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264042 ave 264042 max 264042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264042 Ave neighs/atom = 132.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.600569995795, Press = -2.13324549356181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16037.676 -16037.676 -16108.992 -16108.992 276.00065 276.00065 36294.078 36294.078 -312.03609 -312.03609 25000 -16043.34 -16043.34 -16111.769 -16111.769 264.82421 264.82421 36278.017 36278.017 45.908167 45.908167 Loop time of 74.0681 on 1 procs for 1000 steps with 2000 atoms Performance: 1.166 ns/day, 20.574 hours/ns, 13.501 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.622 | 73.622 | 73.622 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24415 | 0.24415 | 0.24415 | 0.0 | 0.33 Other | | 0.05177 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131974 ave 131974 max 131974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263948 ave 263948 max 263948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263948 Ave neighs/atom = 131.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.573446887751, Press = -0.277302437457415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16043.34 -16043.34 -16111.769 -16111.769 264.82421 264.82421 36278.017 36278.017 45.908167 45.908167 26000 -16040.733 -16040.733 -16110.381 -16110.381 269.54445 269.54445 36285.618 36285.618 -67.851674 -67.851674 Loop time of 71.9078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.202 ns/day, 19.974 hours/ns, 13.907 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.516 | 71.516 | 71.516 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085778 | 0.085778 | 0.085778 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29406 | 0.29406 | 0.29406 | 0.0 | 0.41 Other | | 0.01165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4253 ave 4253 max 4253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132220 ave 132220 max 132220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264440 ave 264440 max 264440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264440 Ave neighs/atom = 132.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.458742823818, Press = 0.489493394800177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16040.733 -16040.733 -16110.381 -16110.381 269.54445 269.54445 36285.618 36285.618 -67.851674 -67.851674 27000 -16042.635 -16042.635 -16113.188 -16113.188 273.04553 273.04553 36273.813 36273.813 -120.51958 -120.51958 Loop time of 70.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.220 ns/day, 19.677 hours/ns, 14.117 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.435 | 70.435 | 70.435 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17397 | 0.17397 | 0.17397 | 0.0 | 0.25 Other | | 0.1016 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132150 ave 132150 max 132150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264300 ave 264300 max 264300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264300 Ave neighs/atom = 132.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.380411806152, Press = -1.21656153119168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16042.635 -16042.635 -16113.188 -16113.188 273.04553 273.04553 36273.813 36273.813 -120.51958 -120.51958 28000 -16040.851 -16040.851 -16111.188 -16111.188 272.21477 272.21477 36273.706 36273.706 376.73648 376.73648 Loop time of 71.3373 on 1 procs for 1000 steps with 2000 atoms Performance: 1.211 ns/day, 19.816 hours/ns, 14.018 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.916 | 70.916 | 70.916 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075616 | 0.075616 | 0.075616 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29451 | 0.29451 | 0.29451 | 0.0 | 0.41 Other | | 0.05166 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132254 ave 132254 max 132254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264508 ave 264508 max 264508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264508 Ave neighs/atom = 132.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.435275065057, Press = -1.15720083620391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16040.851 -16040.851 -16111.188 -16111.188 272.21477 272.21477 36273.706 36273.706 376.73648 376.73648 29000 -16040.044 -16040.044 -16112.05 -16112.05 278.67072 278.67072 36268.975 36268.975 248.05057 248.05057 Loop time of 67.7015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.806 hours/ns, 14.771 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.311 | 67.311 | 67.311 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24431 | 0.24431 | 0.24431 | 0.0 | 0.36 Other | | 0.01162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132226 ave 132226 max 132226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264452 ave 264452 max 264452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264452 Ave neighs/atom = 132.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.406930020144, Press = -0.978683758618088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16040.044 -16040.044 -16112.05 -16112.05 278.67072 278.67072 36268.975 36268.975 248.05057 248.05057 30000 -16043.769 -16043.769 -16112.587 -16112.587 266.33348 266.33348 36292.511 36292.511 -1029.9748 -1029.9748 Loop time of 66.2182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.102 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.948 | 65.948 | 65.948 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19354 | 0.19354 | 0.19354 | 0.0 | 0.29 Other | | 0.05152 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132255 ave 132255 max 132255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264510 ave 264510 max 264510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264510 Ave neighs/atom = 132.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286522841932, Press = 0.252560959848998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16043.769 -16043.769 -16112.587 -16112.587 266.33348 266.33348 36292.511 36292.511 -1029.9748 -1029.9748 31000 -16041.062 -16041.062 -16111.698 -16111.698 273.37064 273.37064 36310.498 36310.498 -1594.3444 -1594.3444 Loop time of 64.3572 on 1 procs for 1000 steps with 2000 atoms Performance: 1.343 ns/day, 17.877 hours/ns, 15.538 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.047 | 64.047 | 64.047 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045532 | 0.045532 | 0.045532 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25365 | 0.25365 | 0.25365 | 0.0 | 0.39 Other | | 0.01149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132176 ave 132176 max 132176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264352 ave 264352 max 264352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264352 Ave neighs/atom = 132.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.314210323576, Press = -2.95160601512836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16041.062 -16041.062 -16111.698 -16111.698 273.37064 273.37064 36310.498 36310.498 -1594.3444 -1594.3444 32000 -16038.883 -16038.883 -16111.56 -16111.56 281.26794 281.26794 36248.178 36248.178 1747.1371 1747.1371 Loop time of 65.4832 on 1 procs for 1000 steps with 2000 atoms Performance: 1.319 ns/day, 18.190 hours/ns, 15.271 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.212 | 65.212 | 65.212 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21398 | 0.21398 | 0.21398 | 0.0 | 0.33 Other | | 0.03144 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131970 ave 131970 max 131970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263940 ave 263940 max 263940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263940 Ave neighs/atom = 131.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.361590814895, Press = -1.13958482642572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16038.883 -16038.883 -16111.56 -16111.56 281.26794 281.26794 36248.178 36248.178 1747.1371 1747.1371 33000 -16041.715 -16041.715 -16111.36 -16111.36 269.53031 269.53031 36281.86 36281.86 -48.346804 -48.346804 Loop time of 74.0268 on 1 procs for 1000 steps with 2000 atoms Performance: 1.167 ns/day, 20.563 hours/ns, 13.509 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.674 | 73.674 | 73.674 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066198 | 0.066198 | 0.066198 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23468 | 0.23468 | 0.23468 | 0.0 | 0.32 Other | | 0.05144 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4292 ave 4292 max 4292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132433 ave 132433 max 132433 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264866 ave 264866 max 264866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264866 Ave neighs/atom = 132.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.369497862699, Press = 0.0681304613899239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16041.715 -16041.715 -16111.36 -16111.36 269.53031 269.53031 36281.86 36281.86 -48.346804 -48.346804 34000 -16038.334 -16038.334 -16110.212 -16110.212 278.17584 278.17584 36316.187 36316.187 -1653.4007 -1653.4007 Loop time of 72.8352 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.232 hours/ns, 13.730 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.464 | 72.464 | 72.464 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047135 | 0.047135 | 0.047135 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29282 | 0.29282 | 0.29282 | 0.0 | 0.40 Other | | 0.03157 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132150 ave 132150 max 132150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264300 ave 264300 max 264300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264300 Ave neighs/atom = 132.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355354951693, Press = -1.4362162216108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16038.334 -16038.334 -16110.212 -16110.212 278.17584 278.17584 36316.187 36316.187 -1653.4007 -1653.4007 35000 -16041.236 -16041.236 -16110.62 -16110.62 268.52212 268.52212 36256.51 36256.51 1248.273 1248.273 Loop time of 66.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.307 ns/day, 18.365 hours/ns, 15.126 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.823 | 65.823 | 65.823 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047977 | 0.047977 | 0.047977 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20937 | 0.20937 | 0.20937 | 0.0 | 0.32 Other | | 0.03178 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4253 ave 4253 max 4253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131914 ave 131914 max 131914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263828 ave 263828 max 263828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263828 Ave neighs/atom = 131.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341698451265, Press = -1.6176997419285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16041.236 -16041.236 -16110.62 -16110.62 268.52212 268.52212 36256.51 36256.51 1248.273 1248.273 36000 -16039.751 -16039.751 -16111.525 -16111.525 277.77293 277.77293 36291.042 36291.042 -459.07853 -459.07853 Loop time of 63.7253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.692 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.434 | 63.434 | 63.434 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065849 | 0.065849 | 0.065849 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.25 Other | | 0.06439 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132212 ave 132212 max 132212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264424 ave 264424 max 264424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264424 Ave neighs/atom = 132.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.317756949174, Press = -0.347351886698727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16039.751 -16039.751 -16111.525 -16111.525 277.77293 277.77293 36291.042 36291.042 -459.07853 -459.07853 37000 -16037.485 -16037.485 -16108.736 -16108.736 275.74802 275.74802 36274.209 36274.209 799.39149 799.39149 Loop time of 62.8403 on 1 procs for 1000 steps with 2000 atoms Performance: 1.375 ns/day, 17.456 hours/ns, 15.913 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.603 | 62.603 | 62.603 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045622 | 0.045622 | 0.045622 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.24 Other | | 0.04124 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132243 ave 132243 max 132243 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264486 ave 264486 max 264486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264486 Ave neighs/atom = 132.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337007310849, Press = -3.47002827272631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16037.485 -16037.485 -16108.736 -16108.736 275.74802 275.74802 36274.209 36274.209 799.39149 799.39149 38000 -16037.692 -16037.692 -16111.119 -16111.119 284.17007 284.17007 36244.21 36244.21 1991.027 1991.027 Loop time of 60.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.420 ns/day, 16.900 hours/ns, 16.436 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.527 | 60.527 | 60.527 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095765 | 0.095765 | 0.095765 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 0.34 Other | | 0.01142 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132027 ave 132027 max 132027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264054 ave 264054 max 264054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264054 Ave neighs/atom = 132.027 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.339885356719, Press = -1.61087146964628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16037.692 -16037.692 -16111.119 -16111.119 284.17007 284.17007 36244.21 36244.21 1991.027 1991.027 39000 -16043.049 -16043.049 -16110.822 -16110.822 262.28908 262.28908 36265.729 36265.729 752.89328 752.89328 Loop time of 60.2417 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.734 hours/ns, 16.600 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.975 | 59.975 | 59.975 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045744 | 0.045744 | 0.045744 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1898 | 0.1898 | 0.1898 | 0.0 | 0.32 Other | | 0.03125 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132289 ave 132289 max 132289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264578 ave 264578 max 264578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264578 Ave neighs/atom = 132.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374140951147, Press = -0.853472916774974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16043.049 -16043.049 -16110.822 -16110.822 262.28908 262.28908 36265.729 36265.729 752.89328 752.89328 40000 -16040.305 -16040.305 -16110.182 -16110.182 270.43035 270.43035 36318.982 36318.982 -1867.1309 -1867.1309 Loop time of 57.5113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.975 hours/ns, 17.388 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.285 | 57.285 | 57.285 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16974 | 0.16974 | 0.16974 | 0.0 | 0.30 Other | | 0.03124 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132242 ave 132242 max 132242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264484 ave 264484 max 264484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264484 Ave neighs/atom = 132.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.417783071072, Press = -0.424541114134529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16040.305 -16040.305 -16110.182 -16110.182 270.43035 270.43035 36318.982 36318.982 -1867.1309 -1867.1309 41000 -16039.947 -16039.947 -16109.838 -16109.838 270.4843 270.4843 36289.487 36289.487 -95.869163 -95.869163 Loop time of 57.9447 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.096 hours/ns, 17.258 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.727 | 57.727 | 57.727 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035423 | 0.035423 | 0.035423 | 0.0 | 0.06 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.26 Other | | 0.03136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131900 ave 131900 max 131900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263800 ave 263800 max 263800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263800 Ave neighs/atom = 131.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.421567351867, Press = -0.205940081737769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16039.947 -16039.947 -16109.838 -16109.838 270.4843 270.4843 36289.487 36289.487 -95.869163 -95.869163 42000 -16038.715 -16038.715 -16110.7 -16110.7 278.58974 278.58974 36253.632 36253.632 1497.0552 1497.0552 Loop time of 57.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.841 hours/ns, 17.535 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.74 | 56.74 | 56.74 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045666 | 0.045666 | 0.045666 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23027 | 0.23027 | 0.23027 | 0.0 | 0.40 Other | | 0.01137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132100 ave 132100 max 132100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264200 ave 264200 max 264200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264200 Ave neighs/atom = 132.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37774473801, Press = -1.07529329191315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16038.715 -16038.715 -16110.7 -16110.7 278.58974 278.58974 36253.632 36253.632 1497.0552 1497.0552 43000 -16041.307 -16041.307 -16112.735 -16112.735 276.43186 276.43186 36270.803 36270.803 304.85378 304.85378 Loop time of 58.2476 on 1 procs for 1000 steps with 2000 atoms Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.971 | 57.971 | 57.971 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055747 | 0.055747 | 0.055747 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1898 | 0.1898 | 0.1898 | 0.0 | 0.33 Other | | 0.03139 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132366 ave 132366 max 132366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264732 ave 264732 max 264732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264732 Ave neighs/atom = 132.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376445229354, Press = 0.132536159796158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16041.307 -16041.307 -16112.735 -16112.735 276.43186 276.43186 36270.803 36270.803 304.85378 304.85378 44000 -16037.16 -16037.16 -16109.116 -16109.116 278.47556 278.47556 36294.332 36294.332 -156.24268 -156.24268 Loop time of 57.4731 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.965 hours/ns, 17.399 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.146 | 57.146 | 57.146 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025493 | 0.025493 | 0.025493 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.37 Other | | 0.09141 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132303 ave 132303 max 132303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264606 ave 264606 max 264606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264606 Ave neighs/atom = 132.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41539994824, Press = -0.537338904341528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16037.16 -16037.16 -16109.116 -16109.116 278.47556 278.47556 36294.332 36294.332 -156.24268 -156.24268 45000 -16039.064 -16039.064 -16109.151 -16109.151 271.24457 271.24457 36284.434 36284.434 278.78716 278.78716 Loop time of 55.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 1.544 ns/day, 15.544 hours/ns, 17.871 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.729 | 55.729 | 55.729 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065566 | 0.065566 | 0.065566 | 0.0 | 0.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.23 Other | | 0.03142 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132066 ave 132066 max 132066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264132 ave 264132 max 264132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264132 Ave neighs/atom = 132.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.401505149178, Press = 0.343538079379839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16039.064 -16039.064 -16109.151 -16109.151 271.24457 271.24457 36284.434 36284.434 278.78716 278.78716 46000 -16042.09 -16042.09 -16112.777 -16112.777 273.56889 273.56889 36274.44 36274.44 104.65032 104.65032 Loop time of 64.9831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.051 hours/ns, 15.389 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.735 | 64.735 | 64.735 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065801 | 0.065801 | 0.065801 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17119 | 0.17119 | 0.17119 | 0.0 | 0.26 Other | | 0.01131 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132128 ave 132128 max 132128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264256 ave 264256 max 264256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264256 Ave neighs/atom = 132.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.450552655987, Press = -0.421430008315429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16042.09 -16042.09 -16112.777 -16112.777 273.56889 273.56889 36274.44 36274.44 104.65032 104.65032 47000 -16038.27 -16038.27 -16109.182 -16109.182 274.4362 274.4362 36307.667 36307.667 -1041.0246 -1041.0246 Loop time of 63.7355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.225 | 63.225 | 63.225 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35355 | 0.35355 | 0.35355 | 0.0 | 0.55 Other | | 0.03138 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132213 ave 132213 max 132213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264426 ave 264426 max 264426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264426 Ave neighs/atom = 132.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.46681851137, Press = -0.453632367183573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16038.27 -16038.27 -16109.182 -16109.182 274.4362 274.4362 36307.667 36307.667 -1041.0246 -1041.0246 48000 -16036.865 -16036.865 -16110.259 -16110.259 284.04223 284.04223 36291.082 36291.082 -366.28898 -366.28898 Loop time of 63.2638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.366 ns/day, 17.573 hours/ns, 15.807 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.986 | 62.986 | 62.986 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065939 | 0.065939 | 0.065939 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20038 | 0.20038 | 0.20038 | 0.0 | 0.32 Other | | 0.01147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131990 ave 131990 max 131990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263980 ave 263980 max 263980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263980 Ave neighs/atom = 131.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.455102708218, Press = -1.51302148507313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16036.865 -16036.865 -16110.259 -16110.259 284.04223 284.04223 36291.082 36291.082 -366.28898 -366.28898 49000 -16042.068 -16042.068 -16110.654 -16110.654 265.43608 265.43608 36287.553 36287.553 -302.58748 -302.58748 Loop time of 59.6502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.448 ns/day, 16.569 hours/ns, 16.764 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.411 | 59.411 | 59.411 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20116 | 0.20116 | 0.20116 | 0.0 | 0.34 Other | | 0.01149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132083 ave 132083 max 132083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264166 ave 264166 max 264166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264166 Ave neighs/atom = 132.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490285681664, Press = -1.52909036381414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16042.068 -16042.068 -16110.654 -16110.654 265.43608 265.43608 36287.553 36287.553 -302.58748 -302.58748 50000 -16036.761 -16036.761 -16108.713 -16108.713 278.46017 278.46017 36269.66 36269.66 1091.4477 1091.4477 Loop time of 59.789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.608 hours/ns, 16.725 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.501 | 59.501 | 59.501 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085617 | 0.085617 | 0.085617 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.29 Other | | 0.03149 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132120 ave 132120 max 132120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264240 ave 264240 max 264240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264240 Ave neighs/atom = 132.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.521421159729, Press = -0.527853058367764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16036.761 -16036.761 -16108.713 -16108.713 278.46017 278.46017 36269.66 36269.66 1091.4477 1091.4477 51000 -16038.96 -16038.96 -16111.164 -16111.164 279.43733 279.43733 36320.791 36320.791 -2066.0271 -2066.0271 Loop time of 58.3212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.481 ns/day, 16.200 hours/ns, 17.146 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.006 | 58.006 | 58.006 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17862 | 0.17862 | 0.17862 | 0.0 | 0.31 Other | | 0.03134 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132090 ave 132090 max 132090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264180 ave 264180 max 264180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264180 Ave neighs/atom = 132.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.518237731521, Press = -0.741369901413557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16038.96 -16038.96 -16111.164 -16111.164 279.43733 279.43733 36320.791 36320.791 -2066.0271 -2066.0271 52000 -16042.392 -16042.392 -16111.911 -16111.911 269.04542 269.04542 36286.556 36286.556 -416.20194 -416.20194 Loop time of 68.3811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.264 ns/day, 18.995 hours/ns, 14.624 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.153 | 68.153 | 68.153 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065965 | 0.065965 | 0.065965 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 0.19 Other | | 0.03136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131919 ave 131919 max 131919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263838 ave 263838 max 263838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263838 Ave neighs/atom = 131.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.484907080845, Press = -0.480067658385884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16042.392 -16042.392 -16111.911 -16111.911 269.04542 269.04542 36286.556 36286.556 -416.20194 -416.20194 53000 -16042.367 -16042.367 -16111.217 -16111.217 266.45595 266.45595 36301.173 36301.173 -990.05118 -990.05118 Loop time of 69.2547 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.237 hours/ns, 14.439 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.898 | 68.898 | 68.898 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085912 | 0.085912 | 0.085912 | 0.0 | 0.12 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.21938 | 0.21938 | 0.21938 | 0.0 | 0.32 Other | | 0.0515 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132072 ave 132072 max 132072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264144 ave 264144 max 264144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264144 Ave neighs/atom = 132.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.512384715705, Press = -0.61510758783402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16042.367 -16042.367 -16111.217 -16111.217 266.45595 266.45595 36301.173 36301.173 -990.05118 -990.05118 54000 -16040.506 -16040.506 -16110.511 -16110.511 270.92619 270.92619 36221.119 36221.119 3385.8199 3385.8199 Loop time of 63.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.368 ns/day, 17.540 hours/ns, 15.837 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.856 | 62.856 | 62.856 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085639 | 0.085639 | 0.085639 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17061 | 0.17061 | 0.17061 | 0.0 | 0.27 Other | | 0.03154 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132045 ave 132045 max 132045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264090 ave 264090 max 264090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264090 Ave neighs/atom = 132.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.478371096821, Press = -0.13043297807243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16040.506 -16040.506 -16110.511 -16110.511 270.92619 270.92619 36221.119 36221.119 3385.8199 3385.8199 55000 -16042.3 -16042.3 -16111.849 -16111.849 269.16375 269.16375 36260.99 36260.99 871.47642 871.47642 Loop time of 61.5429 on 1 procs for 1000 steps with 2000 atoms Performance: 1.404 ns/day, 17.095 hours/ns, 16.249 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.155 | 61.155 | 61.155 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23017 | 0.23017 | 0.23017 | 0.0 | 0.37 Other | | 0.0314 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4302 ave 4302 max 4302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132395 ave 132395 max 132395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264790 ave 264790 max 264790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264790 Ave neighs/atom = 132.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474424212906, Press = 0.0262962790760103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16042.3 -16042.3 -16111.849 -16111.849 269.16375 269.16375 36260.99 36260.99 871.47642 871.47642 56000 -16038.373 -16038.373 -16110.089 -16110.089 277.54632 277.54632 36256.606 36256.606 1308.8312 1308.8312 Loop time of 59.2412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.458 ns/day, 16.456 hours/ns, 16.880 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.962 | 58.962 | 58.962 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065873 | 0.065873 | 0.065873 | 0.0 | 0.11 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.31 Other | | 0.03139 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132260 ave 132260 max 132260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264520 ave 264520 max 264520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264520 Ave neighs/atom = 132.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.515922622701, Press = -0.400782715781181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16038.373 -16038.373 -16110.089 -16110.089 277.54632 277.54632 36256.606 36256.606 1308.8312 1308.8312 57000 -16037.862 -16037.862 -16111.794 -16111.794 286.12181 286.12181 36276.684 36276.684 101.44547 101.44547 Loop time of 60.3535 on 1 procs for 1000 steps with 2000 atoms Performance: 1.432 ns/day, 16.765 hours/ns, 16.569 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.036 | 60.036 | 60.036 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 0.08 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26014 | 0.26014 | 0.26014 | 0.0 | 0.43 Other | | 0.01145 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132219 ave 132219 max 132219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264438 ave 264438 max 264438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264438 Ave neighs/atom = 132.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.503779662667, Press = 0.123672087139702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16037.862 -16037.862 -16111.794 -16111.794 286.12181 286.12181 36276.684 36276.684 101.44547 101.44547 58000 -16041.593 -16041.593 -16109.804 -16109.804 263.98444 263.98444 36286.571 36286.571 -174.47757 -174.47757 Loop time of 57.4289 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.952 hours/ns, 17.413 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.201 | 57.201 | 57.201 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04569 | 0.04569 | 0.04569 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.26 Other | | 0.03129 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4302 ave 4302 max 4302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132043 ave 132043 max 132043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264086 ave 264086 max 264086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264086 Ave neighs/atom = 132.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.52057882498, Press = -1.33056388432513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16041.593 -16041.593 -16109.804 -16109.804 263.98444 263.98444 36286.571 36286.571 -174.47757 -174.47757 59000 -16042.278 -16042.278 -16112.649 -16112.649 272.34424 272.34424 36229.955 36229.955 2515.765 2515.765 Loop time of 48.3821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.786 ns/day, 13.439 hours/ns, 20.669 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.19 | 48.19 | 48.19 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048305 | 0.048305 | 0.048305 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1119 | 0.1119 | 0.1119 | 0.0 | 0.23 Other | | 0.03214 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132014 ave 132014 max 132014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264028 ave 264028 max 264028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264028 Ave neighs/atom = 132.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.505902312751, Press = 0.140563622074671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16042.278 -16042.278 -16112.649 -16112.649 272.34424 272.34424 36229.955 36229.955 2515.765 2515.765 60000 -16040.399 -16040.399 -16111.315 -16111.315 274.45111 274.45111 36330.626 36330.626 -2715.1275 -2715.1275 Loop time of 49.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.643 hours/ns, 20.361 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.904 | 48.904 | 48.904 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045482 | 0.045482 | 0.045482 | 0.0 | 0.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.31 Other | | 0.0112 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132403 ave 132403 max 132403 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264806 ave 264806 max 264806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264806 Ave neighs/atom = 132.403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.504597607106, Press = -0.755098444132132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16040.399 -16040.399 -16111.315 -16111.315 274.45111 274.45111 36330.626 36330.626 -2715.1275 -2715.1275 61000 -16037.001 -16037.001 -16109.085 -16109.085 278.97246 278.97246 36274.402 36274.402 751.87386 751.87386 Loop time of 47.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 1.810 ns/day, 13.263 hours/ns, 20.944 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.584 | 47.584 | 47.584 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041018 | 0.041018 | 0.041018 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.23 Other | | 0.01119 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131903 ave 131903 max 131903 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263806 ave 263806 max 263806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263806 Ave neighs/atom = 131.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.538320967491, Press = -0.142515318745699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16037.001 -16037.001 -16109.085 -16109.085 278.97246 278.97246 36274.402 36274.402 751.87386 751.87386 62000 -16041.044 -16041.044 -16111.905 -16111.905 274.24023 274.24023 36299.827 36299.827 -1185.9106 -1185.9106 Loop time of 43.6891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.978 ns/day, 12.136 hours/ns, 22.889 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.521 | 43.521 | 43.521 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.26 Other | | 0.03114 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132118 ave 132118 max 132118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264236 ave 264236 max 264236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264236 Ave neighs/atom = 132.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.5591883224, Press = -0.471933277274382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16041.044 -16041.044 -16111.905 -16111.905 274.24023 274.24023 36299.827 36299.827 -1185.9106 -1185.9106 63000 -16038.751 -16038.751 -16110.803 -16110.803 278.84802 278.84802 36266.578 36266.578 853.97756 853.97756 Loop time of 44.1285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.661 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.94 | 43.94 | 43.94 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025266 | 0.025266 | 0.025266 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.34 Other | | 0.0112 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132184 ave 132184 max 132184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264368 ave 264368 max 264368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264368 Ave neighs/atom = 132.184 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.539284076391, Press = -0.536882896807525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16038.751 -16038.751 -16110.803 -16110.803 278.84802 278.84802 36266.578 36266.578 853.97756 853.97756 64000 -16039.404 -16039.404 -16109.847 -16109.847 272.61963 272.61963 36271.709 36271.709 718.46338 718.46338 Loop time of 42.1242 on 1 procs for 1000 steps with 2000 atoms Performance: 2.051 ns/day, 11.701 hours/ns, 23.739 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.906 | 41.906 | 41.906 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044802 | 0.044802 | 0.044802 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.39 Other | | 0.01117 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132237 ave 132237 max 132237 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264474 ave 264474 max 264474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264474 Ave neighs/atom = 132.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.526580334693, Press = -0.300876028740535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16039.404 -16039.404 -16109.847 -16109.847 272.61963 272.61963 36271.709 36271.709 718.46338 718.46338 65000 -16040.917 -16040.917 -16113.849 -16113.849 282.25303 282.25303 36262.698 36262.698 480.57161 480.57161 Loop time of 41.993 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.665 hours/ns, 23.813 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.803 | 41.803 | 41.803 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 0.06 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.27 Other | | 0.052 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132147 ave 132147 max 132147 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264294 ave 264294 max 264294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264294 Ave neighs/atom = 132.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.535997984052, Press = -0.462226714711312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16040.917 -16040.917 -16113.849 -16113.849 282.25303 282.25303 36262.698 36262.698 480.57161 480.57161 66000 -16039.537 -16039.537 -16110.825 -16110.825 275.88963 275.88963 36261.469 36261.469 989.4692 989.4692 Loop time of 55.6146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.554 ns/day, 15.448 hours/ns, 17.981 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.323 | 55.323 | 55.323 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2124 | 0.2124 | 0.2124 | 0.0 | 0.38 Other | | 0.05269 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132425 ave 132425 max 132425 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264850 ave 264850 max 264850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264850 Ave neighs/atom = 132.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.514713544868, Press = -0.398224875381878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16039.537 -16039.537 -16110.825 -16110.825 275.88963 275.88963 36261.469 36261.469 989.4692 989.4692 67000 -16037.727 -16037.727 -16110.934 -16110.934 283.31771 283.31771 36300.844 36300.844 -1077.8838 -1077.8838 Loop time of 62.742 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.428 hours/ns, 15.938 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.514 | 62.514 | 62.514 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17038 | 0.17038 | 0.17038 | 0.0 | 0.27 Other | | 0.03142 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4319 ave 4319 max 4319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132171 ave 132171 max 132171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264342 ave 264342 max 264342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264342 Ave neighs/atom = 132.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513476308946, Press = -0.503116275276277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16037.727 -16037.727 -16110.934 -16110.934 283.31771 283.31771 36300.844 36300.844 -1077.8838 -1077.8838 68000 -16042.933 -16042.933 -16112.371 -16112.371 268.73279 268.73279 36256.895 36256.895 977.19829 977.19829 Loop time of 62.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.307 hours/ns, 16.050 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.928 | 61.928 | 61.928 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08602 | 0.08602 | 0.08602 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27969 | 0.27969 | 0.27969 | 0.0 | 0.45 Other | | 0.01143 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132061 ave 132061 max 132061 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264122 ave 264122 max 264122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264122 Ave neighs/atom = 132.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.48070010379, Press = -0.957880507195894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16042.933 -16042.933 -16112.371 -16112.371 268.73279 268.73279 36256.895 36256.895 977.19829 977.19829 69000 -16039.719 -16039.719 -16112.284 -16112.284 280.83267 280.83267 36248.646 36248.646 1543.9766 1543.9766 Loop time of 63.7198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.438 | 63.438 | 63.438 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24439 | 0.24439 | 0.24439 | 0.0 | 0.38 Other | | 0.0114 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132345 ave 132345 max 132345 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264690 ave 264690 max 264690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264690 Ave neighs/atom = 132.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.453708530567, Press = -0.554694554814853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16039.719 -16039.719 -16112.284 -16112.284 280.83267 280.83267 36248.646 36248.646 1543.9766 1543.9766 70000 -16037.865 -16037.865 -16109.831 -16109.831 278.51692 278.51692 36325.051 36325.051 -2236.4755 -2236.4755 Loop time of 62.3876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.385 ns/day, 17.330 hours/ns, 16.029 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.151 | 62.151 | 62.151 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.26 Other | | 0.05154 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4247 ave 4247 max 4247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132304 ave 132304 max 132304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264608 ave 264608 max 264608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264608 Ave neighs/atom = 132.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454960971402, Press = -0.936121503580219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16037.865 -16037.865 -16109.831 -16109.831 278.51692 278.51692 36325.051 36325.051 -2236.4755 -2236.4755 71000 -16041.847 -16041.847 -16111.709 -16111.709 270.37572 270.37572 36287.203 36287.203 -498.96185 -498.96185 Loop time of 60.6153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.425 ns/day, 16.838 hours/ns, 16.497 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.368 | 60.368 | 60.368 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18955 | 0.18955 | 0.18955 | 0.0 | 0.31 Other | | 0.01144 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131881 ave 131881 max 131881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263762 ave 263762 max 263762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263762 Ave neighs/atom = 131.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474826831631, Press = -1.0321254491249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16041.847 -16041.847 -16111.709 -16111.709 270.37572 270.37572 36287.203 36287.203 -498.96185 -498.96185 72000 -16039.684 -16039.684 -16109.114 -16109.114 268.69978 268.69978 36258.372 36258.372 1482.4915 1482.4915 Loop time of 53.6779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.610 ns/day, 14.911 hours/ns, 18.630 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.401 | 53.401 | 53.401 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045636 | 0.045636 | 0.045636 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20025 | 0.20025 | 0.20025 | 0.0 | 0.37 Other | | 0.03144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132105 ave 132105 max 132105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264210 ave 264210 max 264210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264210 Ave neighs/atom = 132.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.473930753847, Press = -0.357942882830987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16039.684 -16039.684 -16109.114 -16109.114 268.69978 268.69978 36258.372 36258.372 1482.4915 1482.4915 73000 -16041.259 -16041.259 -16111.119 -16111.119 270.36717 270.36717 36334.501 36334.501 -2883.3529 -2883.3529 Loop time of 48.4109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.785 ns/day, 13.447 hours/ns, 20.657 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.208 | 48.208 | 48.208 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040471 | 0.040471 | 0.040471 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.27 Other | | 0.03155 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132240 ave 132240 max 132240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264480 ave 264480 max 264480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264480 Ave neighs/atom = 132.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.468248114539, Press = -0.19096013246524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16041.259 -16041.259 -16111.119 -16111.119 270.36717 270.36717 36334.501 36334.501 -2883.3529 -2883.3529 74000 -16038.446 -16038.446 -16108.514 -16108.514 271.17143 271.17143 36289.184 36289.184 -166.24433 -166.24433 Loop time of 49.1228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.645 hours/ns, 20.357 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.895 | 48.895 | 48.895 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065512 | 0.065512 | 0.065512 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.31 Other | | 0.01121 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131815 ave 131815 max 131815 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263630 ave 263630 max 263630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263630 Ave neighs/atom = 131.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.506290698945, Press = -0.776670219799208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16038.446 -16038.446 -16108.514 -16108.514 271.17143 271.17143 36289.184 36289.184 -166.24433 -166.24433 75000 -16040.912 -16040.912 -16110.013 -16110.013 267.42838 267.42838 36302.41 36302.41 -941.27174 -941.27174 Loop time of 49.874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.051 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.666 | 49.666 | 49.666 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17048 | 0.17048 | 0.17048 | 0.0 | 0.34 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4253 ave 4253 max 4253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131966 ave 131966 max 131966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263932 ave 263932 max 263932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263932 Ave neighs/atom = 131.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.498851215938, Press = -0.206004990060084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16040.912 -16040.912 -16110.013 -16110.013 267.42838 267.42838 36302.41 36302.41 -941.27174 -941.27174 76000 -16040.576 -16040.576 -16111.578 -16111.578 274.78381 274.78381 36296.282 36296.282 -864.52372 -864.52372 Loop time of 47.4557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.821 ns/day, 13.182 hours/ns, 21.072 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.238 | 47.238 | 47.238 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045536 | 0.045536 | 0.045536 | 0.0 | 0.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.34 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132066 ave 132066 max 132066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264132 ave 264132 max 264132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264132 Ave neighs/atom = 132.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.488100639917, Press = -0.401936142595633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16040.576 -16040.576 -16111.578 -16111.578 274.78381 274.78381 36296.282 36296.282 -864.52372 -864.52372 77000 -16041.727 -16041.727 -16111.247 -16111.247 269.04929 269.04929 36282.474 36282.474 -102.31575 -102.31575 Loop time of 46.9922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.839 ns/day, 13.053 hours/ns, 21.280 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.765 | 46.765 | 46.765 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085636 | 0.085636 | 0.085636 | 0.0 | 0.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.23 Other | | 0.03134 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132020 ave 132020 max 132020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264040 ave 264040 max 264040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264040 Ave neighs/atom = 132.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.471747076514, Press = -0.302074681173953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16041.727 -16041.727 -16111.247 -16111.247 269.04929 269.04929 36282.474 36282.474 -102.31575 -102.31575 78000 -16039.683 -16039.683 -16110.912 -16110.912 275.66306 275.66306 36269.637 36269.637 529.12943 529.12943 Loop time of 45.5287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.647 hours/ns, 21.964 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.341 | 45.341 | 45.341 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13074 | 0.13074 | 0.13074 | 0.0 | 0.29 Other | | 0.03145 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132090 ave 132090 max 132090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264180 ave 264180 max 264180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264180 Ave neighs/atom = 132.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432340521261, Press = -0.454114514575441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16039.683 -16039.683 -16110.912 -16110.912 275.66306 275.66306 36269.637 36269.637 529.12943 529.12943 79000 -16043.198 -16043.198 -16112.512 -16112.512 268.2534 268.2534 36238.179 36238.179 1933.6458 1933.6458 Loop time of 40.069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.156 ns/day, 11.130 hours/ns, 24.957 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.852 | 39.852 | 39.852 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075416 | 0.075416 | 0.075416 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.28 Other | | 0.03125 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132163 ave 132163 max 132163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264326 ave 264326 max 264326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264326 Ave neighs/atom = 132.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.415236537368, Press = -0.786922579352562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16043.198 -16043.198 -16112.512 -16112.512 268.2534 268.2534 36238.179 36238.179 1933.6458 1933.6458 80000 -16038.929 -16038.929 -16109.869 -16109.869 274.5449 274.5449 36275.782 36275.782 421.56607 421.56607 Loop time of 45.54 on 1 procs for 1000 steps with 2000 atoms Performance: 1.897 ns/day, 12.650 hours/ns, 21.959 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.298 | 45.298 | 45.298 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055525 | 0.055525 | 0.055525 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 0.38 Other | | 0.01532 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132369 ave 132369 max 132369 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264738 ave 264738 max 264738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264738 Ave neighs/atom = 132.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41323654104, Press = -0.484506307189099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16038.929 -16038.929 -16109.869 -16109.869 274.5449 274.5449 36275.782 36275.782 421.56607 421.56607 81000 -16042.642 -16042.642 -16112.989 -16112.989 272.25038 272.25038 36270.671 36270.671 104.01457 104.01457 Loop time of 43.4717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.075 hours/ns, 23.003 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.304 | 43.304 | 43.304 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.26 Other | | 0.03127 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4249 ave 4249 max 4249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132123 ave 132123 max 132123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264246 ave 264246 max 264246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264246 Ave neighs/atom = 132.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390690217007, Press = -0.217063053481311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16042.642 -16042.642 -16112.989 -16112.989 272.25038 272.25038 36270.671 36270.671 104.01457 104.01457 82000 -16039.326 -16039.326 -16111.52 -16111.52 279.40023 279.40023 36269.732 36269.732 546.22422 546.22422 Loop time of 43.7926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.165 hours/ns, 22.835 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.565 | 43.565 | 43.565 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.44 Other | | 0.01128 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132341 ave 132341 max 132341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264682 ave 264682 max 264682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264682 Ave neighs/atom = 132.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400269998992, Press = -0.783123946229216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16039.326 -16039.326 -16111.52 -16111.52 279.40023 279.40023 36269.732 36269.732 546.22422 546.22422 83000 -16040.164 -16040.164 -16111.997 -16111.997 278.00432 278.00432 36284.876 36284.876 -388.82115 -388.82115 Loop time of 38.7103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.753 hours/ns, 25.833 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.483 | 38.483 | 38.483 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.17082 | 0.17082 | 0.17082 | 0.0 | 0.44 Other | | 0.01123 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132236 ave 132236 max 132236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264472 ave 264472 max 264472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264472 Ave neighs/atom = 132.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.360676280533, Press = -0.255250200843996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16040.164 -16040.164 -16111.997 -16111.997 278.00432 278.00432 36284.876 36284.876 -388.82115 -388.82115 84000 -16042.23 -16042.23 -16110.15 -16110.15 262.8574 262.8574 36296.953 36296.953 -799.59603 -799.59603 Loop time of 40.873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.354 hours/ns, 24.466 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.691 | 40.691 | 40.691 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 0.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.32 Other | | 0.02536 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132166 ave 132166 max 132166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264332 ave 264332 max 264332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264332 Ave neighs/atom = 132.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.344046283945, Press = -0.326147667616921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16042.23 -16042.23 -16110.15 -16110.15 262.8574 262.8574 36296.953 36296.953 -799.59603 -799.59603 85000 -16039.53 -16039.53 -16110.521 -16110.521 274.74021 274.74021 36286.142 36286.142 -152.74988 -152.74988 Loop time of 40.5427 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.262 hours/ns, 24.665 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.375 | 40.375 | 40.375 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02533 | 0.02533 | 0.02533 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13082 | 0.13082 | 0.13082 | 0.0 | 0.32 Other | | 0.01149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132166 ave 132166 max 132166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264332 ave 264332 max 264332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264332 Ave neighs/atom = 132.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332269286221, Press = -0.640608451357474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16039.53 -16039.53 -16110.521 -16110.521 274.74021 274.74021 36286.142 36286.142 -152.74988 -152.74988 86000 -16041.043 -16041.043 -16112.53 -16112.53 276.66092 276.66092 36289.059 36289.059 -671.43961 -671.43961 Loop time of 43.755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.975 ns/day, 12.154 hours/ns, 22.855 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.472 | 43.472 | 43.472 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065543 | 0.065543 | 0.065543 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18628 | 0.18628 | 0.18628 | 0.0 | 0.43 Other | | 0.03132 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132117 ave 132117 max 132117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264234 ave 264234 max 264234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264234 Ave neighs/atom = 132.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.324486416522, Press = -0.678343536819295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16041.043 -16041.043 -16112.53 -16112.53 276.66092 276.66092 36289.059 36289.059 -671.43961 -671.43961 87000 -16043.189 -16043.189 -16113.657 -16113.657 272.71786 272.71786 36286.031 36286.031 -702.46485 -702.46485 Loop time of 55.1755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.566 ns/day, 15.327 hours/ns, 18.124 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.89 | 54.89 | 54.89 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046203 | 0.046203 | 0.046203 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.34 Other | | 0.05135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132133 ave 132133 max 132133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264266 ave 264266 max 264266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264266 Ave neighs/atom = 132.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.306298399822, Press = -0.561715136780447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16043.189 -16043.189 -16113.657 -16113.657 272.71786 272.71786 36286.031 36286.031 -702.46485 -702.46485 88000 -16041.895 -16041.895 -16111.186 -16111.186 268.16185 268.16185 36243.468 36243.468 1910.9674 1910.9674 Loop time of 49.2612 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.684 hours/ns, 20.300 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.037 | 49.037 | 49.037 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18675 | 0.18675 | 0.18675 | 0.0 | 0.38 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132268 ave 132268 max 132268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264536 ave 264536 max 264536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264536 Ave neighs/atom = 132.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286746309348, Press = -0.341211317253642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16041.895 -16041.895 -16111.186 -16111.186 268.16185 268.16185 36243.468 36243.468 1910.9674 1910.9674 89000 -16038.421 -16038.421 -16110.133 -16110.133 277.53211 277.53211 36334.998 36334.998 -2563.0334 -2563.0334 Loop time of 42.7665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.880 hours/ns, 23.383 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.581 | 42.581 | 42.581 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046017 | 0.046017 | 0.046017 | 0.0 | 0.11 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.30 Other | | 0.01135 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132417 ave 132417 max 132417 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264834 ave 264834 max 264834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264834 Ave neighs/atom = 132.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.314660738327, Press = -0.286561309470534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16038.421 -16038.421 -16110.133 -16110.133 277.53211 277.53211 36334.998 36334.998 -2563.0334 -2563.0334 90000 -16043.695 -16043.695 -16113.47 -16113.47 270.0333 270.0333 36259.938 36259.938 608.03869 608.03869 Loop time of 46.9293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.036 hours/ns, 21.309 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.743 | 46.743 | 46.743 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.31 Other | | 0.01116 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131756 ave 131756 max 131756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263512 ave 263512 max 263512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263512 Ave neighs/atom = 131.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.290991055042, Press = -0.515858148576731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16043.695 -16043.695 -16113.47 -16113.47 270.0333 270.0333 36259.938 36259.938 608.03869 608.03869 91000 -16039.661 -16039.661 -16111.551 -16111.551 278.22338 278.22338 36274.589 36274.589 312.99453 312.99453 Loop time of 41.263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.462 hours/ns, 24.235 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.064 | 41.064 | 41.064 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041306 | 0.041306 | 0.041306 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.35 Other | | 0.01127 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132394 ave 132394 max 132394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264788 ave 264788 max 264788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264788 Ave neighs/atom = 132.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.27207098879, Press = -0.381715723788674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16039.661 -16039.661 -16111.551 -16111.551 278.22338 278.22338 36274.589 36274.589 312.99453 312.99453 92000 -16037.51 -16037.51 -16109.926 -16109.926 280.25551 280.25551 36291.418 36291.418 -220.84651 -220.84651 Loop time of 44.4524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.348 hours/ns, 22.496 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.268 | 44.268 | 44.268 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065733 | 0.065733 | 0.065733 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.24 Other | | 0.01132 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132099 ave 132099 max 132099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264198 ave 264198 max 264198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264198 Ave neighs/atom = 132.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305667755788, Press = -0.828416203485122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16037.51 -16037.51 -16109.926 -16109.926 280.25551 280.25551 36291.418 36291.418 -220.84651 -220.84651 93000 -16040.45 -16040.45 -16112.492 -16112.492 278.80946 278.80946 36248.939 36248.939 1440.6963 1440.6963 Loop time of 42.0272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.674 hours/ns, 23.794 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.839 | 41.839 | 41.839 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 0.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.26 Other | | 0.05133 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131939 ave 131939 max 131939 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263878 ave 263878 max 263878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263878 Ave neighs/atom = 131.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.310228116673, Press = -0.312788239439454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16040.45 -16040.45 -16112.492 -16112.492 278.80946 278.80946 36248.939 36248.939 1440.6963 1440.6963 94000 -16037.924 -16037.924 -16108.487 -16108.487 273.08623 273.08623 36296.691 36296.691 -384.51328 -384.51328 Loop time of 41.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 2.068 ns/day, 11.605 hours/ns, 23.935 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.575 | 41.575 | 41.575 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.40 Other | | 0.01116 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132417 ave 132417 max 132417 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264834 ave 264834 max 264834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264834 Ave neighs/atom = 132.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.334737751869, Press = -0.689853558583602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16037.924 -16037.924 -16108.487 -16108.487 273.08623 273.08623 36296.691 36296.691 -384.51328 -384.51328 95000 -16039.617 -16039.617 -16110.368 -16110.368 273.81415 273.81415 36277.936 36277.936 331.16028 331.16028 Loop time of 42.6139 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.837 hours/ns, 23.467 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.388 | 42.388 | 42.388 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066139 | 0.066139 | 0.066139 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.35 Other | | 0.01143 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131949 ave 131949 max 131949 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263898 ave 263898 max 263898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263898 Ave neighs/atom = 131.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 36280.54494605 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0