# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.868830233812332*${_u_distance} variable latticeconst_converted equal 2.868830233812332*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86883023381233 Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00032115 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23611.0090385845 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23611.0090385845*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23611.0090385845 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8195.4298 -8195.4298 -8260.8415 -8260.8415 253.15 253.15 23611.009 23611.009 2959.1056 2959.1056 1000 -8129.6315 -8129.6315 -8195.3588 -8195.3588 254.37138 254.37138 23827.353 23827.353 -3324.9212 -3324.9212 Loop time of 25.4132 on 1 procs for 1000 steps with 2000 atoms Performance: 3.400 ns/day, 7.059 hours/ns, 39.350 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.123 | 25.123 | 25.123 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 0.40 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.13289 | 0.13289 | 0.13289 | 0.0 | 0.52 Other | | 0.05548 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772000 ave 772000 max 772000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772000 Ave neighs/atom = 386 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8129.6315 -8129.6315 -8195.3588 -8195.3588 254.37138 254.37138 23827.353 23827.353 -3324.9212 -3324.9212 2000 -8127.6804 -8127.6804 -8193.7338 -8193.7338 255.63324 255.63324 23768.088 23768.088 1028.1519 1028.1519 Loop time of 25.6383 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.004 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.307 | 25.307 | 25.307 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 0.56 Other | | 0.01508 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754262 ave 754262 max 754262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754262 Ave neighs/atom = 377.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8127.6804 -8127.6804 -8193.7338 -8193.7338 255.63324 255.63324 23768.088 23768.088 1028.1519 1028.1519 3000 -8131.6693 -8131.6693 -8195.7723 -8195.7723 248.08531 248.08531 23778.913 23778.913 -111.61586 -111.61586 Loop time of 22.6459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.158 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.335 | 22.335 | 22.335 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.67 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.63 Other | | 0.01485 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758800 ave 758800 max 758800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758800 Ave neighs/atom = 379.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8131.6693 -8131.6693 -8195.7723 -8195.7723 248.08531 248.08531 23778.913 23778.913 -111.61586 -111.61586 4000 -8127.5424 -8127.5424 -8193.3021 -8193.3021 254.49716 254.49716 23795.736 23795.736 -899.88621 -899.88621 Loop time of 23.5779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.549 hours/ns, 42.413 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.346 | 23.346 | 23.346 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072257 | 0.072257 | 0.072257 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.44 Other | | 0.05503 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757676 ave 757676 max 757676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757676 Ave neighs/atom = 378.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8127.5424 -8127.5424 -8193.3021 -8193.3021 254.49716 254.49716 23795.736 23795.736 -899.88621 -899.88621 5000 -8130.983 -8130.983 -8195.8705 -8195.8705 251.12118 251.12118 23746.941 23746.941 2204.1722 2204.1722 Loop time of 23.027 on 1 procs for 1000 steps with 2000 atoms Performance: 3.752 ns/day, 6.396 hours/ns, 43.427 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.716 | 22.716 | 22.716 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18322 | 0.18322 | 0.18322 | 0.0 | 0.80 Other | | 0.01509 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755584 ave 755584 max 755584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755584 Ave neighs/atom = 377.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 248.978461509753, Press = -242.335463672877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8130.983 -8130.983 -8195.8705 -8195.8705 251.12118 251.12118 23746.941 23746.941 2204.1722 2204.1722 6000 -8128.7654 -8128.7654 -8192.7887 -8192.7887 247.77665 247.77665 23817.71 23817.71 -2406.0876 -2406.0876 Loop time of 25.2577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.592 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.93 | 24.93 | 24.93 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.66 Other | | 0.03511 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 759744 ave 759744 max 759744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759744 Ave neighs/atom = 379.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.224020843331, Press = -62.0442141959481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8128.7654 -8128.7654 -8192.7887 -8192.7887 247.77665 247.77665 23817.71 23817.71 -2406.0876 -2406.0876 7000 -8131.9689 -8131.9689 -8196.0804 -8196.0804 248.11817 248.11817 23751.742 23751.742 1768.0172 1768.0172 Loop time of 22.4611 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.239 hours/ns, 44.521 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.166 | 22.166 | 22.166 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.128 | 0.128 | 0.128 | 0.0 | 0.57 Other | | 0.0351 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754184 ave 754184 max 754184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754184 Ave neighs/atom = 377.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.589240170718, Press = 7.44024856443703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8131.9689 -8131.9689 -8196.0804 -8196.0804 248.11817 248.11817 23751.742 23751.742 1768.0172 1768.0172 8000 -8127.061 -8127.061 -8193.4406 -8193.4406 256.89596 256.89596 23793.034 23793.034 -658.90104 -658.90104 Loop time of 23.8146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.628 ns/day, 6.615 hours/ns, 41.991 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.531 | 23.531 | 23.531 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.63 Other | | 0.01543 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 759714 ave 759714 max 759714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759714 Ave neighs/atom = 379.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.048588930212, Press = -26.5375724981536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8127.061 -8127.061 -8193.4406 -8193.4406 256.89596 256.89596 23793.034 23793.034 -658.90104 -658.90104 9000 -8130.4564 -8130.4564 -8195.0664 -8195.0664 250.04743 250.04743 23783.17 23783.17 -222.55104 -222.55104 Loop time of 20.1996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.506 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.898 | 19.898 | 19.898 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.84 Other | | 0.01497 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756388 ave 756388 max 756388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756388 Ave neighs/atom = 378.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407955033291, Press = -3.36681300833699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8130.4564 -8130.4564 -8195.0664 -8195.0664 250.04743 250.04743 23783.17 23783.17 -222.55104 -222.55104 10000 -8125.2081 -8125.2081 -8194.0449 -8194.0449 266.40554 266.40554 23779.851 23779.851 300.27687 300.27687 Loop time of 22.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 3.818 ns/day, 6.286 hours/ns, 44.188 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.314 | 22.314 | 22.314 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093671 | 0.093671 | 0.093671 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1881 | 0.1881 | 0.1881 | 0.0 | 0.83 Other | | 0.035 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757710 ave 757710 max 757710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757710 Ave neighs/atom = 378.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.589750991147, Press = -7.68054923484382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8125.2081 -8125.2081 -8194.0449 -8194.0449 266.40554 266.40554 23779.851 23779.851 300.27687 300.27687 11000 -8129.7327 -8129.7327 -8194.5848 -8194.5848 250.98424 250.98424 23791.014 23791.014 -782.68251 -782.68251 Loop time of 22.3756 on 1 procs for 1000 steps with 2000 atoms Performance: 3.861 ns/day, 6.215 hours/ns, 44.691 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053588 | 0.053588 | 0.053588 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.086968 | 0.086968 | 0.086968 | 0.0 | 0.39 Other | | 0.03507 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757836 ave 757836 max 757836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757836 Ave neighs/atom = 378.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.732700576407, Press = -3.97236099685019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8129.7327 -8129.7327 -8194.5848 -8194.5848 250.98424 250.98424 23791.014 23791.014 -782.68251 -782.68251 12000 -8126.5126 -8126.5126 -8192.2525 -8192.2525 254.42029 254.42029 23764.37 23764.37 1457.2833 1457.2833 Loop time of 20.3685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.242 ns/day, 5.658 hours/ns, 49.095 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.113 | 20.113 | 20.113 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1323 | 0.1323 | 0.1323 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.53 Other | | 0.01518 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756858 ave 756858 max 756858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756858 Ave neighs/atom = 378.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.89109326146, Press = -6.44681841101853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8126.5126 -8126.5126 -8192.2525 -8192.2525 254.42029 254.42029 23764.37 23764.37 1457.2833 1457.2833 13000 -8130.8873 -8130.8873 -8196.1021 -8196.1021 252.38802 252.38802 23814.973 23814.973 -2623.3807 -2623.3807 Loop time of 23.2072 on 1 procs for 1000 steps with 2000 atoms Performance: 3.723 ns/day, 6.446 hours/ns, 43.090 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.953 | 22.953 | 22.953 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.57 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.46 Other | | 0.01477 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758522 ave 758522 max 758522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758522 Ave neighs/atom = 379.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.872341982418, Press = -4.68457732370133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8130.8873 -8130.8873 -8196.1021 -8196.1021 252.38802 252.38802 23814.973 23814.973 -2623.3807 -2623.3807 14000 -8126.2427 -8126.2427 -8194.0171 -8194.0171 262.29391 262.29391 23750.945 23750.945 2288.111 2288.111 Loop time of 21.2651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.063 ns/day, 5.907 hours/ns, 47.025 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.95 | 20.95 | 20.95 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.88 Other | | 0.05614 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755246 ave 755246 max 755246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755246 Ave neighs/atom = 377.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.094464874864, Press = -1.37117555215031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8126.2427 -8126.2427 -8194.0171 -8194.0171 262.29391 262.29391 23750.945 23750.945 2288.111 2288.111 15000 -8129.1309 -8129.1309 -8194.766 -8194.766 254.0146 254.0146 23808.086 23808.086 -1955.5649 -1955.5649 Loop time of 23.7776 on 1 procs for 1000 steps with 2000 atoms Performance: 3.634 ns/day, 6.605 hours/ns, 42.056 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.462 | 23.462 | 23.462 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091972 | 0.091972 | 0.091972 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 0.70 Other | | 0.05611 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760042 ave 760042 max 760042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760042 Ave neighs/atom = 380.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.963718608496, Press = -6.10567291527559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8129.1309 -8129.1309 -8194.766 -8194.766 254.0146 254.0146 23808.086 23808.086 -1955.5649 -1955.5649 16000 -8130.47 -8130.47 -8195.1649 -8195.1649 250.37617 250.37617 23768.075 23768.075 813.40278 813.40278 Loop time of 21.3357 on 1 procs for 1000 steps with 2000 atoms Performance: 4.050 ns/day, 5.927 hours/ns, 46.870 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.06 | 21.06 | 21.06 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09241 | 0.09241 | 0.09241 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 0.79 Other | | 0.01522 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755696 ave 755696 max 755696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755696 Ave neighs/atom = 377.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.831208459142, Press = -0.251649704104898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8130.47 -8130.47 -8195.1649 -8195.1649 250.37617 250.37617 23768.075 23768.075 813.40278 813.40278 17000 -8129.2477 -8129.2477 -8194.9181 -8194.9181 254.15154 254.15154 23783.925 23783.925 -250.29537 -250.29537 Loop time of 23.5953 on 1 procs for 1000 steps with 2000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.381 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.32 | 23.32 | 23.32 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.63 Other | | 0.01505 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758328 ave 758328 max 758328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758328 Ave neighs/atom = 379.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.591756514228, Press = -4.34062022699553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8129.2477 -8129.2477 -8194.9181 -8194.9181 254.15154 254.15154 23783.925 23783.925 -250.29537 -250.29537 18000 -8132.3061 -8132.3061 -8196.9305 -8196.9305 250.10292 250.10292 23782.095 23782.095 -460.04634 -460.04634 Loop time of 22.3311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.869 ns/day, 6.203 hours/ns, 44.781 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.004 | 22.004 | 22.004 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072412 | 0.072412 | 0.072412 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23943 | 0.23943 | 0.23943 | 0.0 | 1.07 Other | | 0.0149 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757640 ave 757640 max 757640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757640 Ave neighs/atom = 378.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.49810569749, Press = -2.3264024722237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8132.3061 -8132.3061 -8196.9305 -8196.9305 250.10292 250.10292 23782.095 23782.095 -460.04634 -460.04634 19000 -8127.7255 -8127.7255 -8193.8374 -8193.8374 255.85979 255.85979 23774.722 23774.722 609.30206 609.30206 Loop time of 22.7139 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.026 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.438 | 22.438 | 22.438 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.47 Other | | 0.03662 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757602 ave 757602 max 757602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757602 Ave neighs/atom = 378.801 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389750294515, Press = -2.55035805107157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8127.7255 -8127.7255 -8193.8374 -8193.8374 255.85979 255.85979 23774.722 23774.722 609.30206 609.30206 20000 -8130.4371 -8130.4371 -8194.9724 -8194.9724 249.75815 249.75815 23806.313 23806.313 -1893.3902 -1893.3902 Loop time of 22.4695 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.505 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.137 | 22.137 | 22.137 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091612 | 0.091612 | 0.091612 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22554 | 0.22554 | 0.22554 | 0.0 | 1.00 Other | | 0.01487 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757500 ave 757500 max 757500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757500 Ave neighs/atom = 378.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.501414347113, Press = -4.80895113263272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8130.4371 -8130.4371 -8194.9724 -8194.9724 249.75815 249.75815 23806.313 23806.313 -1893.3902 -1893.3902 21000 -8126.4248 -8126.4248 -8194.0864 -8194.0864 261.85726 261.85726 23759.179 23759.179 1695.0875 1695.0875 Loop time of 22.8706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.778 ns/day, 6.353 hours/ns, 43.724 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.618 | 22.618 | 22.618 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071537 | 0.071537 | 0.071537 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.64 Other | | 0.03482 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754932 ave 754932 max 754932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754932 Ave neighs/atom = 377.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.587618262744, Press = 1.8414666631338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8126.4248 -8126.4248 -8194.0864 -8194.0864 261.85726 261.85726 23759.179 23759.179 1695.0875 1695.0875 22000 -8130.2187 -8130.2187 -8194.6559 -8194.6559 249.37868 249.37868 23791.796 23791.796 -853.77964 -853.77964 Loop time of 25.8372 on 1 procs for 1000 steps with 2000 atoms Performance: 3.344 ns/day, 7.177 hours/ns, 38.704 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.564 | 25.564 | 25.564 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.43 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.56 Other | | 0.01494 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758516 ave 758516 max 758516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758516 Ave neighs/atom = 379.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.643518001216, Press = -5.75406008479608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8130.2187 -8130.2187 -8194.6559 -8194.6559 249.37868 249.37868 23791.796 23791.796 -853.77964 -853.77964 23000 -8129.3872 -8129.3872 -8194.802 -8194.802 253.16172 253.16172 23778.861 23778.861 146.74549 146.74549 Loop time of 27.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 3.197 ns/day, 7.508 hours/ns, 36.997 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.674 | 26.674 | 26.674 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2058 | 0.2058 | 0.2058 | 0.0 | 0.76 Other | | 0.03548 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756358 ave 756358 max 756358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756358 Ave neighs/atom = 378.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.621561057614, Press = -0.262674133857159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8129.3872 -8129.3872 -8194.802 -8194.802 253.16172 253.16172 23778.861 23778.861 146.74549 146.74549 24000 -8130.9296 -8130.9296 -8194.6685 -8194.6685 246.67631 246.67631 23770.205 23770.205 643.17586 643.17586 Loop time of 26.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.240 ns/day, 7.408 hours/ns, 37.497 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.336 | 26.336 | 26.336 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.61 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.58 Other | | 0.01509 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757570 ave 757570 max 757570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757570 Ave neighs/atom = 378.785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.451818970191, Press = -3.08508388468445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8130.9296 -8130.9296 -8194.6685 -8194.6685 246.67631 246.67631 23770.205 23770.205 643.17586 643.17586 25000 -8128.9333 -8128.9333 -8194.7914 -8194.7914 254.87763 254.87763 23788.66 23788.66 -551.00386 -551.00386 Loop time of 27.699 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.694 hours/ns, 36.102 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.42 | 27.42 | 27.42 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072245 | 0.072245 | 0.072245 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19162 | 0.19162 | 0.19162 | 0.0 | 0.69 Other | | 0.01507 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758336 ave 758336 max 758336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758336 Ave neighs/atom = 379.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432631281993, Press = -2.05157583296603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8128.9333 -8128.9333 -8194.7914 -8194.7914 254.87763 254.87763 23788.66 23788.66 -551.00386 -551.00386 26000 -8129.2814 -8129.2814 -8194.3684 -8194.3684 251.89336 251.89336 23778.706 23778.706 181.6862 181.6862 Loop time of 27.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 3.197 ns/day, 7.508 hours/ns, 36.997 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.544 | 26.544 | 26.544 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28769 | 0.28769 | 0.28769 | 0.0 | 1.06 Other | | 0.03495 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756488 ave 756488 max 756488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756488 Ave neighs/atom = 378.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.339918863177, Press = -1.59416673557793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8129.2814 -8129.2814 -8194.3684 -8194.3684 251.89336 251.89336 23778.706 23778.706 181.6862 181.6862 27000 -8129.9669 -8129.9669 -8194.7824 -8194.7824 250.8428 250.8428 23779.918 23779.918 31.901522 31.901522 Loop time of 25.1996 on 1 procs for 1000 steps with 2000 atoms Performance: 3.429 ns/day, 7.000 hours/ns, 39.683 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.906 | 24.906 | 24.906 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16589 | 0.16589 | 0.16589 | 0.0 | 0.66 Other | | 0.01509 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757632 ave 757632 max 757632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757632 Ave neighs/atom = 378.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.367244619561, Press = -2.22563195186218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8129.9669 -8129.9669 -8194.7824 -8194.7824 250.8428 250.8428 23779.918 23779.918 31.901522 31.901522 28000 -8126.6717 -8126.6717 -8194.1387 -8194.1387 261.10417 261.10417 23790.122 23790.122 -500.24715 -500.24715 Loop time of 21.6955 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.093 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.442 | 21.442 | 21.442 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051903 | 0.051903 | 0.051903 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18693 | 0.18693 | 0.18693 | 0.0 | 0.86 Other | | 0.01483 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757550 ave 757550 max 757550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757550 Ave neighs/atom = 378.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.354409375609, Press = -1.6651888918708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8126.6717 -8126.6717 -8194.1387 -8194.1387 261.10417 261.10417 23790.122 23790.122 -500.24715 -500.24715 29000 -8129.1282 -8129.1282 -8193.2489 -8193.2489 248.15363 248.15363 23765.345 23765.345 1236.5167 1236.5167 Loop time of 21.6359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.220 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.403 | 21.403 | 21.403 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072434 | 0.072434 | 0.072434 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.58 Other | | 0.03483 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756724 ave 756724 max 756724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756724 Ave neighs/atom = 378.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.319708707994, Press = -1.30698985107407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8129.1282 -8129.1282 -8193.2489 -8193.2489 248.15363 248.15363 23765.345 23765.345 1236.5167 1236.5167 30000 -8128.2288 -8128.2288 -8193.953 -8193.953 254.35963 254.35963 23795.023 23795.023 -907.84338 -907.84338 Loop time of 20.8841 on 1 procs for 1000 steps with 2000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.883 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.696 | 20.696 | 20.696 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071641 | 0.071641 | 0.071641 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10094 | 0.10094 | 0.10094 | 0.0 | 0.48 Other | | 0.01496 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758224 ave 758224 max 758224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758224 Ave neighs/atom = 379.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262752687638, Press = -3.34089746329445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8128.2288 -8128.2288 -8193.953 -8193.953 254.35963 254.35963 23795.023 23795.023 -907.84338 -907.84338 31000 -8127.7612 -8127.7612 -8194.438 -8194.438 258.04633 258.04633 23777.499 23777.499 311.78941 311.78941 Loop time of 17.8129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.850 ns/day, 4.948 hours/ns, 56.139 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.634 | 17.634 | 17.634 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052866 | 0.052866 | 0.052866 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.62 Other | | 0.01527 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756262 ave 756262 max 756262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756262 Ave neighs/atom = 378.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249563562398, Press = 0.230323153397233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8127.7612 -8127.7612 -8194.438 -8194.438 258.04633 258.04633 23777.499 23777.499 311.78941 311.78941 32000 -8128.1252 -8128.1252 -8193.4805 -8193.4805 252.932 252.932 23777.101 23777.101 412.36858 412.36858 Loop time of 22.0762 on 1 procs for 1000 steps with 2000 atoms Performance: 3.914 ns/day, 6.132 hours/ns, 45.298 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.88 | 21.88 | 21.88 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092135 | 0.092135 | 0.092135 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088871 | 0.088871 | 0.088871 | 0.0 | 0.40 Other | | 0.01527 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757500 ave 757500 max 757500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757500 Ave neighs/atom = 378.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.331167471591, Press = -4.69261696165791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8128.1252 -8128.1252 -8193.4805 -8193.4805 252.932 252.932 23777.101 23777.101 412.36858 412.36858 33000 -8129.5154 -8129.5154 -8195.0067 -8195.0067 253.45792 253.45792 23801.258 23801.258 -1438.505 -1438.505 Loop time of 23.985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.602 ns/day, 6.662 hours/ns, 41.693 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.61 | 23.61 | 23.61 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20788 | 0.20788 | 0.20788 | 0.0 | 0.87 Other | | 0.03478 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757388 ave 757388 max 757388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757388 Ave neighs/atom = 378.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.347678175954, Press = 0.344040866743163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8129.5154 -8129.5154 -8195.0067 -8195.0067 253.45792 253.45792 23801.258 23801.258 -1438.505 -1438.505 34000 -8127.7549 -8127.7549 -8193.2922 -8193.2922 253.63647 253.63647 23770.556 23770.556 957.77667 957.77667 Loop time of 22.4011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.223 hours/ns, 44.641 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.206 | 22.206 | 22.206 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052423 | 0.052423 | 0.052423 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.57 Other | | 0.01507 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756198 ave 756198 max 756198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756198 Ave neighs/atom = 378.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.369415464108, Press = -1.87445084880888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8127.7549 -8127.7549 -8193.2922 -8193.2922 253.63647 253.63647 23770.556 23770.556 957.77667 957.77667 35000 -8129.8207 -8129.8207 -8194.4216 -8194.4216 250.01207 250.01207 23789.91 23789.91 -679.82027 -679.82027 Loop time of 21.5836 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.995 hours/ns, 46.331 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.365 | 21.365 | 21.365 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073651 | 0.073651 | 0.073651 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10933 | 0.10933 | 0.10933 | 0.0 | 0.51 Other | | 0.03554 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758228 ave 758228 max 758228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758228 Ave neighs/atom = 379.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.350084955283, Press = -1.61425752939342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8129.8207 -8129.8207 -8194.4216 -8194.4216 250.01207 250.01207 23789.91 23789.91 -679.82027 -679.82027 36000 -8126.6315 -8126.6315 -8192.2792 -8192.2792 254.0635 254.0635 23770.462 23770.462 1068.7198 1068.7198 Loop time of 23.0166 on 1 procs for 1000 steps with 2000 atoms Performance: 3.754 ns/day, 6.393 hours/ns, 43.447 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.67 | 22.67 | 22.67 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.53 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.82 Other | | 0.03534 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757164 ave 757164 max 757164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757164 Ave neighs/atom = 378.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.385701835994, Press = -1.38586873507542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8126.6315 -8126.6315 -8192.2792 -8192.2792 254.0635 254.0635 23770.462 23770.462 1068.7198 1068.7198 37000 -8131.5589 -8131.5589 -8196.0233 -8196.0233 249.48388 249.48388 23805.734 23805.734 -1971.3588 -1971.3588 Loop time of 21.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.107 ns/day, 5.844 hours/ns, 47.530 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.783 | 20.783 | 20.783 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073073 | 0.073073 | 0.073073 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.80 Other | | 0.01503 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757906 ave 757906 max 757906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757906 Ave neighs/atom = 378.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.424847188156, Press = -3.12541940853242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8131.5589 -8131.5589 -8196.0233 -8196.0233 249.48388 249.48388 23805.734 23805.734 -1971.3588 -1971.3588 38000 -8129.5119 -8129.5119 -8194.9518 -8194.9518 253.25921 253.25921 23758.602 23758.602 1541.854 1541.854 Loop time of 20.948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.124 ns/day, 5.819 hours/ns, 47.737 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093247 | 0.093247 | 0.093247 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.71 Other | | 0.0355 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756048 ave 756048 max 756048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756048 Ave neighs/atom = 378.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.421970930808, Press = 0.884556402561365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8129.5119 -8129.5119 -8194.9518 -8194.9518 253.25921 253.25921 23758.602 23758.602 1541.854 1541.854 39000 -8127.6613 -8127.6613 -8194.3251 -8194.3251 257.99605 257.99605 23784.572 23784.572 -180.43253 -180.43253 Loop time of 22.0187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.416 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.762 | 21.762 | 21.762 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072815 | 0.072815 | 0.072815 | 0.0 | 0.33 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.67 Other | | 0.03522 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760184 ave 760184 max 760184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760184 Ave neighs/atom = 380.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.406408116504, Press = -3.27223295258112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8127.6613 -8127.6613 -8194.3251 -8194.3251 257.99605 257.99605 23784.572 23784.572 -180.43253 -180.43253 40000 -8130.8017 -8130.8017 -8195.4108 -8195.4108 250.04425 250.04425 23790.466 23790.466 -812.56422 -812.56422 Loop time of 21.937 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.094 hours/ns, 45.585 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.681 | 21.681 | 21.681 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072951 | 0.072951 | 0.072951 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.77 Other | | 0.01497 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757382 ave 757382 max 757382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757382 Ave neighs/atom = 378.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.380897714245, Press = -0.160458018761727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8130.8017 -8130.8017 -8195.4108 -8195.4108 250.04425 250.04425 23790.466 23790.466 -812.56422 -812.56422 41000 -8128.9361 -8128.9361 -8195.1668 -8195.1668 256.31945 256.31945 23763.662 23763.662 1175.3067 1175.3067 Loop time of 21.8677 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.730 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.67 Other | | 0.03584 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756772 ave 756772 max 756772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756772 Ave neighs/atom = 378.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.338307316204, Press = -1.98011899341226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8128.9361 -8128.9361 -8195.1668 -8195.1668 256.31945 256.31945 23763.662 23763.662 1175.3067 1175.3067 42000 -8126.8231 -8126.8231 -8194.1619 -8194.1619 260.60792 260.60792 23812.412 23812.412 -2070.4518 -2070.4518 Loop time of 22.0474 on 1 procs for 1000 steps with 2000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.357 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093163 | 0.093163 | 0.093163 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1782 | 0.1782 | 0.1782 | 0.0 | 0.81 Other | | 0.01676 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758322 ave 758322 max 758322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758322 Ave neighs/atom = 379.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.29377196608, Press = -0.960102403442453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8126.8231 -8126.8231 -8194.1619 -8194.1619 260.60792 260.60792 23812.412 23812.412 -2070.4518 -2070.4518 43000 -8128.3086 -8128.3086 -8194.3388 -8194.3388 255.54403 255.54403 23740.576 23740.576 2931.2437 2931.2437 Loop time of 26.6981 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.416 hours/ns, 37.456 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.409 | 26.409 | 26.409 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083074 | 0.083074 | 0.083074 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19025 | 0.19025 | 0.19025 | 0.0 | 0.71 Other | | 0.01556 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754802 ave 754802 max 754802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754802 Ave neighs/atom = 377.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.334733151149, Press = -0.751755725582207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8128.3086 -8128.3086 -8194.3388 -8194.3388 255.54403 255.54403 23740.576 23740.576 2931.2437 2931.2437 44000 -8127.3912 -8127.3912 -8193.823 -8193.823 257.09812 257.09812 23815.557 23815.557 -2303.4313 -2303.4313 Loop time of 26.1199 on 1 procs for 1000 steps with 2000 atoms Performance: 3.308 ns/day, 7.256 hours/ns, 38.285 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.829 | 25.829 | 25.829 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1412 | 0.1412 | 0.1412 | 0.0 | 0.54 Other | | 0.01523 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760052 ave 760052 max 760052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760052 Ave neighs/atom = 380.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.346153147876, Press = -2.19006349088597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8127.3912 -8127.3912 -8193.823 -8193.823 257.09812 257.09812 23815.557 23815.557 -2303.4313 -2303.4313 45000 -8132.705 -8132.705 -8195.7818 -8195.7818 244.1135 244.1135 23754.425 23754.425 1575.7016 1575.7016 Loop time of 27.4837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.634 hours/ns, 36.385 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.204 | 27.204 | 27.204 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.55 Other | | 0.01581 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754562 ave 754562 max 754562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754562 Ave neighs/atom = 377.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23780.6810574282 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0