# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.666074258089072*${_u_distance} variable latticeconst_converted equal 5.666074258089072*1 lattice fcc ${latticeconst_converted} lattice fcc 5.66607425808907 Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0104949 secs variable mass_converted equal 232.0381*${_u_mass} variable mass_converted equal 232.0381*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Th mass 1 ${mass_converted} mass 1 232.0381 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 181905.900235895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 181905.900235895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 181905.900235895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -76862.577 -76862.577 -77024.448 -77024.448 313.15 313.15 181905.9 181905.9 950.59736 950.59736 1000 -76693.527 -76693.527 -76860.126 -76860.126 322.29677 322.29677 182068.26 182068.26 3656.6067 3656.6067 Loop time of 53.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.827 hours/ns, 18.735 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.625 | 52.625 | 52.625 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.326 | 0.326 | 0.326 | 0.0 | 0.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37817 | 0.37817 | 0.37817 | 0.0 | 0.71 Other | | 0.04604 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -76693.527 -76693.527 -76860.126 -76860.126 322.29677 322.29677 182068.26 182068.26 3656.6067 3656.6067 2000 -76700.921 -76700.921 -76862.903 -76862.903 313.3648 313.3648 182223.94 182223.94 -1196.843 -1196.843 Loop time of 56.3601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.656 hours/ns, 17.743 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.542 | 55.542 | 55.542 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31338 | 0.31338 | 0.31338 | 0.0 | 0.56 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4385 | 0.4385 | 0.4385 | 0.0 | 0.78 Other | | 0.06589 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15928e+06 ave 3.15928e+06 max 3.15928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159278 Ave neighs/atom = 789.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -76700.921 -76700.921 -76862.903 -76862.903 313.3648 313.3648 182223.94 182223.94 -1196.843 -1196.843 3000 -76701.834 -76701.834 -76863.5 -76863.5 312.75235 312.75235 182207.22 182207.22 -721.38725 -721.38725 Loop time of 56.7825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.773 hours/ns, 17.611 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.201 | 56.201 | 56.201 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18077 | 0.18077 | 0.18077 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34485 | 0.34485 | 0.34485 | 0.0 | 0.61 Other | | 0.05591 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15918e+06 ave 3.15918e+06 max 3.15918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159180 Ave neighs/atom = 789.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -76701.834 -76701.834 -76863.5 -76863.5 312.75235 312.75235 182207.22 182207.22 -721.38725 -721.38725 4000 -76697.223 -76697.223 -76857.894 -76857.894 310.82888 310.82888 182222.18 182222.18 -926.98574 -926.98574 Loop time of 56.9181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.811 hours/ns, 17.569 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.182 | 56.182 | 56.182 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24204 | 0.24204 | 0.24204 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4182 | 0.4182 | 0.4182 | 0.0 | 0.73 Other | | 0.07585 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15911e+06 ave 3.15911e+06 max 3.15911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159108 Ave neighs/atom = 789.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -76697.223 -76697.223 -76857.894 -76857.894 310.82888 310.82888 182222.18 182222.18 -926.98574 -926.98574 5000 -76703.069 -76703.069 -76865.215 -76865.215 313.68118 313.68118 182202.37 182202.37 -629.68987 -629.68987 Loop time of 56.8628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.795 hours/ns, 17.586 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.996 | 55.996 | 55.996 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32238 | 0.32238 | 0.32238 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39809 | 0.39809 | 0.39809 | 0.0 | 0.70 Other | | 0.1459 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.159e+06 ave 3.159e+06 max 3.159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158996 Ave neighs/atom = 789.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.417902404493, Press = -67.2161839166108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -76703.069 -76703.069 -76865.215 -76865.215 313.68118 313.68118 182202.37 182202.37 -629.68987 -629.68987 6000 -76697.274 -76697.274 -76855.939 -76855.939 306.94859 306.94859 182168.88 182168.88 778.16863 778.16863 Loop time of 54.1526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.042 hours/ns, 18.466 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.438 | 53.438 | 53.438 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19104 | 0.19104 | 0.19104 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.4433 | 0.4433 | 0.4433 | 0.0 | 0.82 Other | | 0.07983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15929e+06 ave 3.15929e+06 max 3.15929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159286 Ave neighs/atom = 789.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.969096568887, Press = 17.8612755490564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -76697.274 -76697.274 -76855.939 -76855.939 306.94859 306.94859 182168.88 182168.88 778.16863 778.16863 7000 -76702.499 -76702.499 -76860.69 -76860.69 306.03257 306.03257 182179.8 182179.8 230.14763 230.14763 Loop time of 54.752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.209 hours/ns, 18.264 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.112 | 54.112 | 54.112 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23175 | 0.23175 | 0.23175 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38232 | 0.38232 | 0.38232 | 0.0 | 0.70 Other | | 0.02622 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15921e+06 ave 3.15921e+06 max 3.15921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159206 Ave neighs/atom = 789.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.834907307849, Press = 15.5739607381633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -76702.499 -76702.499 -76860.69 -76860.69 306.03257 306.03257 182179.8 182179.8 230.14763 230.14763 8000 -76700.007 -76700.007 -76866.009 -76866.009 321.142 321.142 182160.97 182160.97 588.84952 588.84952 Loop time of 55.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.283 hours/ns, 18.175 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.27 | 54.27 | 54.27 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30188 | 0.30188 | 0.30188 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40242 | 0.40242 | 0.40242 | 0.0 | 0.73 Other | | 0.04574 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15926e+06 ave 3.15926e+06 max 3.15926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159260 Ave neighs/atom = 789.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.936791714693, Press = 6.08841433021615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -76700.007 -76700.007 -76866.009 -76866.009 321.142 321.142 182160.97 182160.97 588.84952 588.84952 9000 -76702.987 -76702.987 -76868.444 -76868.444 320.08684 320.08684 182173.51 182173.51 86.806183 86.806183 Loop time of 54.237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.066 hours/ns, 18.438 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.486 | 53.486 | 53.486 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30192 | 0.30192 | 0.30192 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36327 | 0.36327 | 0.36327 | 0.0 | 0.67 Other | | 0.08609 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15928e+06 ave 3.15928e+06 max 3.15928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159284 Ave neighs/atom = 789.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.151945333879, Press = 3.82649502933586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -76702.987 -76702.987 -76868.444 -76868.444 320.08684 320.08684 182173.51 182173.51 86.806183 86.806183 10000 -76695.624 -76695.624 -76855.862 -76855.862 309.99094 309.99094 182221.08 182221.08 -789.68327 -789.68327 Loop time of 54.2595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.072 hours/ns, 18.430 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.528 | 53.528 | 53.528 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19666 | 0.19666 | 0.19666 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48851 | 0.48851 | 0.48851 | 0.0 | 0.90 Other | | 0.04625 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15918e+06 ave 3.15918e+06 max 3.15918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159176 Ave neighs/atom = 789.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.159830872825, Press = 1.97933804374629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -76695.624 -76695.624 -76855.862 -76855.862 309.99094 309.99094 182221.08 182221.08 -789.68327 -789.68327 11000 -76702.257 -76702.257 -76866.573 -76866.573 317.8807 317.8807 182218.55 182218.55 -1187.8341 -1187.8341 Loop time of 54.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.056 hours/ns, 18.450 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.651 | 53.651 | 53.651 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21655 | 0.21655 | 0.21655 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26592 | 0.26592 | 0.26592 | 0.0 | 0.49 Other | | 0.06616 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15906e+06 ave 3.15906e+06 max 3.15906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159058 Ave neighs/atom = 789.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.369204980317, Press = 3.43169907561827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -76702.257 -76702.257 -76866.573 -76866.573 317.8807 317.8807 182218.55 182218.55 -1187.8341 -1187.8341 12000 -76695.889 -76695.889 -76856.824 -76856.824 311.33934 311.33934 182288.03 182288.03 -2839.2834 -2839.2834 Loop time of 54.0025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.001 hours/ns, 18.518 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.41 | 53.41 | 53.41 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18282 | 0.18282 | 0.18282 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36384 | 0.36384 | 0.36384 | 0.0 | 0.67 Other | | 0.04605 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15917e+06 ave 3.15917e+06 max 3.15917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159174 Ave neighs/atom = 789.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.564350324799, Press = 2.55372806880461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -76695.889 -76695.889 -76856.824 -76856.824 311.33934 311.33934 182288.03 182288.03 -2839.2834 -2839.2834 13000 -76702.037 -76702.037 -76863.915 -76863.915 313.16484 313.16484 182188.25 182188.25 -146.10642 -146.10642 Loop time of 54.2259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.063 hours/ns, 18.441 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.624 | 53.624 | 53.624 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25296 | 0.25296 | 0.25296 | 0.0 | 0.47 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.30339 | 0.30339 | 0.30339 | 0.0 | 0.56 Other | | 0.04587 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15876e+06 ave 3.15876e+06 max 3.15876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158756 Ave neighs/atom = 789.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.516152611426, Press = 4.0050916538294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -76702.037 -76702.037 -76863.915 -76863.915 313.16484 313.16484 182188.25 182188.25 -146.10642 -146.10642 14000 -76705.071 -76705.071 -76859.78 -76859.78 299.29462 299.29462 182240.8 182240.8 -1604.2253 -1604.2253 Loop time of 55.1932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.331 hours/ns, 18.118 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.48 | 54.48 | 54.48 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34399 | 0.34399 | 0.34399 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34332 | 0.34332 | 0.34332 | 0.0 | 0.62 Other | | 0.02623 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15925e+06 ave 3.15925e+06 max 3.15925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159252 Ave neighs/atom = 789.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.489732140344, Press = 2.32300133031771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -76705.071 -76705.071 -76859.78 -76859.78 299.29462 299.29462 182240.8 182240.8 -1604.2253 -1604.2253 15000 -76701.727 -76701.727 -76866.321 -76866.321 318.41808 318.41808 182188.19 182188.19 -238.80165 -238.80165 Loop time of 52.2059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.502 hours/ns, 19.155 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.575 | 51.575 | 51.575 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18206 | 0.18206 | 0.18206 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38322 | 0.38322 | 0.38322 | 0.0 | 0.73 Other | | 0.06609 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15898e+06 ave 3.15898e+06 max 3.15898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158984 Ave neighs/atom = 789.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209346959934, Press = 1.131745588396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -76701.727 -76701.727 -76866.321 -76866.321 318.41808 318.41808 182188.19 182188.19 -238.80165 -238.80165 16000 -76702.014 -76702.014 -76863.172 -76863.172 311.77068 311.77068 182142.93 182142.93 1237.4337 1237.4337 Loop time of 53.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.846 hours/ns, 18.711 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.805 | 52.805 | 52.805 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18177 | 0.18177 | 0.18177 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39302 | 0.39302 | 0.39302 | 0.0 | 0.74 Other | | 0.0661 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1593e+06 ave 3.1593e+06 max 3.1593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159296 Ave neighs/atom = 789.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.17200097509, Press = 1.94042767129015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -76702.014 -76702.014 -76863.172 -76863.172 311.77068 311.77068 182142.93 182142.93 1237.4337 1237.4337 17000 -76700.23 -76700.23 -76863.753 -76863.753 316.34746 316.34746 182247.76 182247.76 -1932.3976 -1932.3976 Loop time of 50.4393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.011 hours/ns, 19.826 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.677 | 49.677 | 49.677 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25169 | 0.25169 | 0.25169 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44429 | 0.44429 | 0.44429 | 0.0 | 0.88 Other | | 0.06604 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15932e+06 ave 3.15932e+06 max 3.15932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159318 Ave neighs/atom = 789.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.973420085912, Press = 0.279035713694485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -76700.23 -76700.23 -76863.753 -76863.753 316.34746 316.34746 182247.76 182247.76 -1932.3976 -1932.3976 18000 -76702.218 -76702.218 -76862.138 -76862.138 309.37573 309.37573 182205.32 182205.32 -596.78842 -596.78842 Loop time of 50.5745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.048 hours/ns, 19.773 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.73 | 49.73 | 49.73 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28278 | 0.28278 | 0.28278 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47589 | 0.47589 | 0.47589 | 0.0 | 0.94 Other | | 0.08615 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159118 Ave neighs/atom = 789.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.949721470915, Press = -0.142727013708065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -76702.218 -76702.218 -76862.138 -76862.138 309.37573 309.37573 182205.32 182205.32 -596.78842 -596.78842 19000 -76692.623 -76692.623 -76862.923 -76862.923 329.45628 329.45628 182210.99 182210.99 -747.33811 -747.33811 Loop time of 51.5842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.329 hours/ns, 19.386 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.816 | 50.816 | 50.816 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31929 | 0.31929 | 0.31929 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34262 | 0.34262 | 0.34262 | 0.0 | 0.66 Other | | 0.1059 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15908e+06 ave 3.15908e+06 max 3.15908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159080 Ave neighs/atom = 789.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066433527572, Press = 1.09670170287405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -76692.623 -76692.623 -76862.923 -76862.923 329.45628 329.45628 182210.99 182210.99 -747.33811 -747.33811 20000 -76702.644 -76702.644 -76868.028 -76868.028 319.94537 319.94537 182211.32 182211.32 -1021.2663 -1021.2663 Loop time of 49.9104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.366 | 49.366 | 49.366 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18204 | 0.18204 | 0.18204 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31708 | 0.31708 | 0.31708 | 0.0 | 0.64 Other | | 0.04579 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15932e+06 ave 3.15932e+06 max 3.15932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159316 Ave neighs/atom = 789.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.107639565154, Press = 1.04358990242163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -76702.644 -76702.644 -76868.028 -76868.028 319.94537 319.94537 182211.32 182211.32 -1021.2663 -1021.2663 21000 -76700.485 -76700.485 -76861.403 -76861.403 311.30709 311.30709 182201.88 182201.88 -457.21436 -457.21436 Loop time of 55.2709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.353 hours/ns, 18.093 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.604 | 54.604 | 54.604 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21812 | 0.21812 | 0.21812 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40264 | 0.40264 | 0.40264 | 0.0 | 0.73 Other | | 0.04592 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15924e+06 ave 3.15924e+06 max 3.15924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159240 Ave neighs/atom = 789.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.072734956528, Press = 0.74865038689677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -76700.485 -76700.485 -76861.403 -76861.403 311.30709 311.30709 182201.88 182201.88 -457.21436 -457.21436 22000 -76694.924 -76694.924 -76858.577 -76858.577 316.59671 316.59671 182181.68 182181.68 291.21519 291.21519 Loop time of 59.5825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.551 hours/ns, 16.783 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.771 | 58.771 | 58.771 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50193 | 0.50193 | 0.50193 | 0.0 | 0.84 Other | | 0.06669 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15921e+06 ave 3.15921e+06 max 3.15921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159206 Ave neighs/atom = 789.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.040039486727, Press = 1.05880471310054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -76694.924 -76694.924 -76858.577 -76858.577 316.59671 316.59671 182181.68 182181.68 291.21519 291.21519 23000 -76700.679 -76700.679 -76863.612 -76863.612 315.20384 315.20384 182131.76 182131.76 1579.0341 1579.0341 Loop time of 55.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.347 hours/ns, 18.099 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.476 | 54.476 | 54.476 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2851 | 0.2851 | 0.2851 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 0.77 Other | | 0.06654 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159096 Ave neighs/atom = 789.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.131358067201, Press = 1.39254606729572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -76700.679 -76700.679 -76863.612 -76863.612 315.20384 315.20384 182131.76 182131.76 1579.0341 1579.0341 24000 -76697.344 -76697.344 -76860.254 -76860.254 315.16138 315.16138 182143.32 182143.32 1378.7773 1378.7773 Loop time of 55.5249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.424 hours/ns, 18.010 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.837 | 54.837 | 54.837 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26256 | 0.26256 | 0.26256 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39952 | 0.39952 | 0.39952 | 0.0 | 0.72 Other | | 0.02592 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15936e+06 ave 3.15936e+06 max 3.15936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159362 Ave neighs/atom = 789.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.152092297705, Press = 0.785332685267669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -76697.344 -76697.344 -76860.254 -76860.254 315.16138 315.16138 182143.32 182143.32 1378.7773 1378.7773 25000 -76702.639 -76702.639 -76868.296 -76868.296 320.47521 320.47521 182123.08 182123.08 1635.2166 1635.2166 Loop time of 58.7806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.328 hours/ns, 17.012 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.043 | 58.043 | 58.043 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5297 | 0.5297 | 0.5297 | 0.0 | 0.90 Other | | 0.02604 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15923e+06 ave 3.15923e+06 max 3.15923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159234 Ave neighs/atom = 789.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.176774532417, Press = 1.07808931417557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -76702.639 -76702.639 -76868.296 -76868.296 320.47521 320.47521 182123.08 182123.08 1635.2166 1635.2166 26000 -76696.394 -76696.394 -76862.509 -76862.509 321.36108 321.36108 182134.3 182134.3 1568.5051 1568.5051 Loop time of 56.3584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.655 hours/ns, 17.744 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.53 | 55.53 | 55.53 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51956 | 0.51956 | 0.51956 | 0.0 | 0.92 Other | | 0.1477 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15936e+06 ave 3.15936e+06 max 3.15936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159362 Ave neighs/atom = 789.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219173839507, Press = 0.85062665232892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -76696.394 -76696.394 -76862.509 -76862.509 321.36108 321.36108 182134.3 182134.3 1568.5051 1568.5051 27000 -76699.941 -76699.941 -76862.502 -76862.502 314.48366 314.48366 182138.56 182138.56 1409.9626 1409.9626 Loop time of 54.5159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.343 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.807 | 53.807 | 53.807 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20193 | 0.20193 | 0.20193 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43111 | 0.43111 | 0.43111 | 0.0 | 0.79 Other | | 0.07589 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15932e+06 ave 3.15932e+06 max 3.15932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159324 Ave neighs/atom = 789.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.191097201569, Press = 0.647567893338297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -76699.941 -76699.941 -76862.502 -76862.502 314.48366 314.48366 182138.56 182138.56 1409.9626 1409.9626 28000 -76705.919 -76705.919 -76867.023 -76867.023 311.66695 311.66695 182167.9 182167.9 306.57949 306.57949 Loop time of 53.9915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 14.998 hours/ns, 18.521 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.243 | 53.243 | 53.243 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32206 | 0.32206 | 0.32206 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37058 | 0.37058 | 0.37058 | 0.0 | 0.69 Other | | 0.05555 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15913e+06 ave 3.15913e+06 max 3.15913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159126 Ave neighs/atom = 789.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.156518541234, Press = 0.574403822608281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -76705.919 -76705.919 -76867.023 -76867.023 311.66695 311.66695 182167.9 182167.9 306.57949 306.57949 29000 -76697.137 -76697.137 -76862.218 -76862.218 319.36163 319.36163 182221.23 182221.23 -1056.1494 -1056.1494 Loop time of 45.2091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.558 hours/ns, 22.119 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.669 | 44.669 | 44.669 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34233 | 0.34233 | 0.34233 | 0.0 | 0.76 Other | | 0.0659 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15933e+06 ave 3.15933e+06 max 3.15933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159326 Ave neighs/atom = 789.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.132642553209, Press = 0.944418861148735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -76697.137 -76697.137 -76862.218 -76862.218 319.36163 319.36163 182221.23 182221.23 -1056.1494 -1056.1494 30000 -76696.215 -76696.215 -76858.191 -76858.191 313.35495 313.35495 182245.6 182245.6 -1620.8459 -1620.8459 Loop time of 44.6643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.407 hours/ns, 22.389 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.093 | 44.093 | 44.093 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2427 | 0.2427 | 0.2427 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28273 | 0.28273 | 0.28273 | 0.0 | 0.63 Other | | 0.04628 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15917e+06 ave 3.15917e+06 max 3.15917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159168 Ave neighs/atom = 789.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.162109022068, Press = 0.531902267968847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -76696.215 -76696.215 -76858.191 -76858.191 313.35495 313.35495 182245.6 182245.6 -1620.8459 -1620.8459 31000 -76702.283 -76702.283 -76862.149 -76862.149 309.27137 309.27137 182219.77 182219.77 -1031.6598 -1031.6598 Loop time of 44.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.594 | 43.594 | 43.594 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28235 | 0.28235 | 0.28235 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24327 | 0.24327 | 0.24327 | 0.0 | 0.55 Other | | 0.02609 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15912e+06 ave 3.15912e+06 max 3.15912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159124 Ave neighs/atom = 789.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.149820769616, Press = 0.292180173998684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -76702.283 -76702.283 -76862.149 -76862.149 309.27137 309.27137 182219.77 182219.77 -1031.6598 -1031.6598 32000 -76704.295 -76704.295 -76865.348 -76865.348 311.56804 311.56804 182241.32 182241.32 -1826.1585 -1826.1585 Loop time of 44.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.486 hours/ns, 22.248 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.367 | 44.367 | 44.367 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24264 | 0.24264 | 0.24264 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27225 | 0.27225 | 0.27225 | 0.0 | 0.61 Other | | 0.0663 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1591e+06 ave 3.1591e+06 max 3.1591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159104 Ave neighs/atom = 789.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.147630437636, Press = 0.678435886470648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -76704.295 -76704.295 -76865.348 -76865.348 311.56804 311.56804 182241.32 182241.32 -1826.1585 -1826.1585 33000 -76697.186 -76697.186 -76862.428 -76862.428 319.67319 319.67319 182278.86 182278.86 -2804.1062 -2804.1062 Loop time of 49.4775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.744 hours/ns, 20.211 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.757 | 48.757 | 48.757 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31124 | 0.31124 | 0.31124 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3836 | 0.3836 | 0.3836 | 0.0 | 0.78 Other | | 0.02593 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15905e+06 ave 3.15905e+06 max 3.15905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159046 Ave neighs/atom = 789.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.11456281707, Press = 0.295694858603136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -76697.186 -76697.186 -76862.428 -76862.428 319.67319 319.67319 182278.86 182278.86 -2804.1062 -2804.1062 34000 -76703.919 -76703.919 -76863.573 -76863.573 308.86101 308.86101 182239.94 182239.94 -1708.3041 -1708.3041 Loop time of 50.0797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.911 hours/ns, 19.968 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.328 | 49.328 | 49.328 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34196 | 0.34196 | 0.34196 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34358 | 0.34358 | 0.34358 | 0.0 | 0.69 Other | | 0.06604 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.159e+06 ave 3.159e+06 max 3.159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159002 Ave neighs/atom = 789.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.113946681071, Press = 0.329572444639699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -76703.919 -76703.919 -76863.573 -76863.573 308.86101 308.86101 182239.94 182239.94 -1708.3041 -1708.3041 35000 -76696.806 -76696.806 -76862.668 -76862.668 320.87203 320.87203 182195.29 182195.29 -270.28675 -270.28675 Loop time of 47.5814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.217 hours/ns, 21.017 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.926 | 46.926 | 46.926 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20133 | 0.20133 | 0.20133 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40848 | 0.40848 | 0.40848 | 0.0 | 0.86 Other | | 0.04577 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15918e+06 ave 3.15918e+06 max 3.15918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159180 Ave neighs/atom = 789.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.090517890857, Press = 0.818975186685721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -76696.806 -76696.806 -76862.668 -76862.668 320.87203 320.87203 182195.29 182195.29 -270.28675 -270.28675 36000 -76699.628 -76699.628 -76860.139 -76860.139 310.52019 310.52019 182138.71 182138.71 1500.8206 1500.8206 Loop time of 48.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.449 hours/ns, 20.654 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.765 | 47.765 | 47.765 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20134 | 0.20134 | 0.20134 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40301 | 0.40301 | 0.40301 | 0.0 | 0.83 Other | | 0.04625 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15928e+06 ave 3.15928e+06 max 3.15928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159282 Ave neighs/atom = 789.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.0794368458, Press = 1.11178096387246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -76699.628 -76699.628 -76860.139 -76860.139 310.52019 310.52019 182138.71 182138.71 1500.8206 1500.8206 37000 -76703.085 -76703.085 -76864.737 -76864.737 312.72766 312.72766 182192.13 182192.13 -306.91576 -306.91576 Loop time of 48.7352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.538 hours/ns, 20.519 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.015 | 48.015 | 48.015 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22133 | 0.22133 | 0.22133 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43343 | 0.43343 | 0.43343 | 0.0 | 0.89 Other | | 0.06583 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15929e+06 ave 3.15929e+06 max 3.15929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159294 Ave neighs/atom = 789.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.082853491812, Press = 0.544852661090355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -76703.085 -76703.085 -76864.737 -76864.737 312.72766 312.72766 182192.13 182192.13 -306.91576 -306.91576 38000 -76698.313 -76698.313 -76864.218 -76864.218 320.95596 320.95596 182255.94 182255.94 -2195.5921 -2195.5921 Loop time of 48.4327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.701 | 47.701 | 47.701 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3216 | 0.3216 | 0.3216 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36367 | 0.36367 | 0.36367 | 0.0 | 0.75 Other | | 0.04604 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15918e+06 ave 3.15918e+06 max 3.15918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159178 Ave neighs/atom = 789.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 182186.087930455 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0