# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619543239474297*${_u_distance} variable latticeconst_converted equal 3.619543239474297*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6195432394743 Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1954 36.1954 36.1954) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478983 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Cu Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 comm_modify cutoff 12.7 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47419.9735477295 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47419.9735477295*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47419.9735477295 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.05 | 18.05 | 18.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13751.762 -13751.762 -13892.957 -13892.957 273.15 273.15 47419.974 47419.974 -1782.4452 -1782.4452 1000 -13601.536 -13601.536 -13749.42 -13749.42 286.09012 286.09012 47513.602 47513.602 -1279.1759 -1279.1759 Loop time of 582.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.778 hours/ns, 1.717 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.73 | 581.73 | 581.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22384 | 0.22384 | 0.22384 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41725 | 0.41725 | 0.41725 | 0.0 | 0.07 Other | | 0.02636 | | | 0.00 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13601.536 -13601.536 -13749.42 -13749.42 286.09012 286.09012 47513.602 47513.602 -1279.1759 -1279.1759 2000 -13611.642 -13611.642 -13751.019 -13751.019 269.63349 269.63349 47454.142 47454.142 367.34806 367.34806 Loop time of 605.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.274 hours/ns, 1.651 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.11 | 605.11 | 605.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23638 | 0.23638 | 0.23638 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36707 | 0.36707 | 0.36707 | 0.0 | 0.06 Other | | 0.07581 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16218 ave 16218 max 16218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514320 ave 514320 max 514320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514320 Ave neighs/atom = 128.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13611.642 -13611.642 -13751.019 -13751.019 269.63349 269.63349 47454.142 47454.142 367.34806 367.34806 3000 -13605.84 -13605.84 -13753.252 -13753.252 285.17966 285.17966 47453.974 47453.974 500.1538 500.1538 Loop time of 616.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.311 hours/ns, 1.621 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.18 | 616.18 | 616.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17607 | 0.17607 | 0.17607 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33632 | 0.33632 | 0.33632 | 0.0 | 0.05 Other | | 0.02561 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16183 ave 16183 max 16183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514042 ave 514042 max 514042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514042 Ave neighs/atom = 128.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13605.84 -13605.84 -13753.252 -13753.252 285.17966 285.17966 47453.974 47453.974 500.1538 500.1538 4000 -13610.326 -13610.326 -13749.158 -13749.158 268.57998 268.57998 47455.896 47455.896 246.33418 246.33418 Loop time of 613.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.478 hours/ns, 1.629 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.98 | 612.98 | 612.98 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33637 | 0.33637 | 0.33637 | 0.0 | 0.05 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.3138 | 0.3138 | 0.3138 | 0.0 | 0.05 Other | | 0.0857 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16191 ave 16191 max 16191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515390 ave 515390 max 515390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515390 Ave neighs/atom = 128.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13610.326 -13610.326 -13749.158 -13749.158 268.57998 268.57998 47455.896 47455.896 246.33418 246.33418 5000 -13607.599 -13607.599 -13748.331 -13748.331 272.25452 272.25452 47498.415 47498.415 -927.51862 -927.51862 Loop time of 677.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.286 hours/ns, 1.475 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 677.11 | 677.11 | 677.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25369 | 0.25369 | 0.25369 | 0.0 | 0.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.37612 | 0.37612 | 0.37612 | 0.0 | 0.06 Other | | 0.08566 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16004 ave 16004 max 16004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514794 ave 514794 max 514794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514794 Ave neighs/atom = 128.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.755028901543, Press = -344.359341598351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13607.599 -13607.599 -13748.331 -13748.331 272.25452 272.25452 47498.415 47498.415 -927.51862 -927.51862 6000 -13605.941 -13605.941 -13747.478 -13747.478 273.81307 273.81307 47533.472 47533.472 -1866.5797 -1866.5797 Loop time of 680.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.959 hours/ns, 1.470 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 679.56 | 679.56 | 679.56 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25559 | 0.25559 | 0.25559 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38607 | 0.38607 | 0.38607 | 0.0 | 0.06 Other | | 0.04523 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16141 ave 16141 max 16141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513982 ave 513982 max 513982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513982 Ave neighs/atom = 128.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.648231175178, Press = 13.8305106254204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13605.941 -13605.941 -13747.478 -13747.478 273.81307 273.81307 47533.472 47533.472 -1866.5797 -1866.5797 7000 -13611.232 -13611.232 -13750.625 -13750.625 269.66584 269.66584 47455.301 47455.301 309.87987 309.87987 Loop time of 670.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.328 hours/ns, 1.491 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.08 | 670.08 | 670.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33511 | 0.33511 | 0.33511 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32156 | 0.32156 | 0.32156 | 0.0 | 0.05 Other | | 0.04547 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16125 ave 16125 max 16125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513348 ave 513348 max 513348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513348 Ave neighs/atom = 128.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.205283790756, Press = 20.4279008124165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13611.232 -13611.232 -13750.625 -13750.625 269.66584 269.66584 47455.301 47455.301 309.87987 309.87987 8000 -13607.636 -13607.636 -13747.151 -13747.151 269.90035 269.90035 47449.441 47449.441 596.09302 596.09302 Loop time of 660.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.598 hours/ns, 1.513 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 660.26 | 660.26 | 660.26 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1956 | 0.1956 | 0.1956 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44164 | 0.44164 | 0.44164 | 0.0 | 0.07 Other | | 0.06202 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16206 ave 16206 max 16206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515082 ave 515082 max 515082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515082 Ave neighs/atom = 128.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.231633978113, Press = -1.61170724679219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13607.636 -13607.636 -13747.151 -13747.151 269.90035 269.90035 47449.441 47449.441 596.09302 596.09302 9000 -13611.125 -13611.125 -13752.105 -13752.105 272.73672 272.73672 47452.262 47452.262 408.60453 408.60453 Loop time of 775.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 215.461 hours/ns, 1.289 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 774.94 | 774.94 | 774.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25333 | 0.25333 | 0.25333 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42183 | 0.42183 | 0.42183 | 0.0 | 0.05 Other | | 0.04522 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16066 ave 16066 max 16066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514174 ave 514174 max 514174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514174 Ave neighs/atom = 128.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.938251753753, Press = -4.1165642816508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13611.125 -13611.125 -13752.105 -13752.105 272.73672 272.73672 47452.262 47452.262 408.60453 408.60453 10000 -13608.388 -13608.388 -13749.969 -13749.969 273.89645 273.89645 47476.622 47476.622 -263.48247 -263.48247 Loop time of 820.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.105 ns/day, 227.949 hours/ns, 1.219 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 819.6 | 819.6 | 819.6 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42801 | 0.42801 | 0.42801 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52112 | 0.52112 | 0.52112 | 0.0 | 0.06 Other | | 0.06534 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16136 ave 16136 max 16136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516032 ave 516032 max 516032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516032 Ave neighs/atom = 129.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.181715095499, Press = -3.94419991040136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13608.388 -13608.388 -13749.969 -13749.969 273.89645 273.89645 47476.622 47476.622 -263.48247 -263.48247 11000 -13606.67 -13606.67 -13750.864 -13750.864 278.95207 278.95207 47495.769 47495.769 -829.20465 -829.20465 Loop time of 797.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.108 ns/day, 221.583 hours/ns, 1.254 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 796.9 | 796.9 | 796.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33615 | 0.33615 | 0.33615 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40118 | 0.40118 | 0.40118 | 0.0 | 0.05 Other | | 0.0623 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16241 ave 16241 max 16241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514544 ave 514544 max 514544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514544 Ave neighs/atom = 128.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.010243409427, Press = 1.05957286234013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13606.67 -13606.67 -13750.864 -13750.864 278.95207 278.95207 47495.769 47495.769 -829.20465 -829.20465 12000 -13613.954 -13613.954 -13752.956 -13752.956 268.90967 268.90967 47445.466 47445.466 543.24403 543.24403 Loop time of 763.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.023 hours/ns, 1.310 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 762.5 | 762.5 | 762.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25801 | 0.25801 | 0.25801 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4804 | 0.4804 | 0.4804 | 0.0 | 0.06 Other | | 0.04505 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16131 ave 16131 max 16131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514808 ave 514808 max 514808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514808 Ave neighs/atom = 128.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911438049959, Press = 5.22463270548868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13613.954 -13613.954 -13752.956 -13752.956 268.90967 268.90967 47445.466 47445.466 543.24403 543.24403 13000 -13607.294 -13607.294 -13749.65 -13749.65 275.3968 275.3968 47412.216 47412.216 1658.872 1658.872 Loop time of 673.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.115 hours/ns, 1.485 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 673.06 | 673.06 | 673.06 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1835 | 0.1835 | 0.1835 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34073 | 0.34073 | 0.34073 | 0.0 | 0.05 Other | | 0.02496 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16135 ave 16135 max 16135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515950 ave 515950 max 515950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515950 Ave neighs/atom = 128.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.798867902383, Press = -0.723370221511538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13607.294 -13607.294 -13749.65 -13749.65 275.3968 275.3968 47412.216 47412.216 1658.872 1658.872 14000 -13603.968 -13603.968 -13747.327 -13747.327 277.33734 277.33734 47453.743 47453.743 535.91851 535.91851 Loop time of 651.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.896 hours/ns, 1.536 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.51 | 650.51 | 650.51 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28617 | 0.28617 | 0.28617 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 0.06 Other | | 0.04555 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16126 ave 16126 max 16126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515442 ave 515442 max 515442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515442 Ave neighs/atom = 128.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.884198249849, Press = -4.6054877588024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13603.968 -13603.968 -13747.327 -13747.327 277.33734 277.33734 47453.743 47453.743 535.91851 535.91851 15000 -13608.754 -13608.754 -13750.505 -13750.505 274.2278 274.2278 47495.465 47495.465 -848.51014 -848.51014 Loop time of 591.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.189 hours/ns, 1.692 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 590.55 | 590.55 | 590.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29141 | 0.29141 | 0.29141 | 0.0 | 0.05 Other | | 0.07527 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16150 ave 16150 max 16150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514330 ave 514330 max 514330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514330 Ave neighs/atom = 128.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.025018277368, Press = -2.98450636271282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13608.754 -13608.754 -13750.505 -13750.505 274.2278 274.2278 47495.465 47495.465 -848.51014 -848.51014 16000 -13609.233 -13609.233 -13749.935 -13749.935 272.19787 272.19787 47484.04 47484.04 -481.66258 -481.66258 Loop time of 670.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.250 hours/ns, 1.491 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.88 | 669.88 | 669.88 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22544 | 0.22544 | 0.22544 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36491 | 0.36491 | 0.36491 | 0.0 | 0.05 Other | | 0.02542 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16183 ave 16183 max 16183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514350 ave 514350 max 514350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514350 Ave neighs/atom = 128.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.135241279587, Press = -0.290874425315939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13609.233 -13609.233 -13749.935 -13749.935 272.19787 272.19787 47484.04 47484.04 -481.66258 -481.66258 17000 -13609.41 -13609.41 -13747.684 -13747.684 267.5022 267.5022 47465.939 47465.939 -15.774642 -15.774642 Loop time of 676.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 188.012 hours/ns, 1.477 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.08 | 676.08 | 676.08 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20881 | 0.20881 | 0.20881 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45299 | 0.45299 | 0.45299 | 0.0 | 0.07 Other | | 0.1059 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16202 ave 16202 max 16202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514482 ave 514482 max 514482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514482 Ave neighs/atom = 128.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.14769559526, Press = -0.276320633776353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13609.41 -13609.41 -13747.684 -13747.684 267.5022 267.5022 47465.939 47465.939 -15.774642 -15.774642 18000 -13603.613 -13603.613 -13749.343 -13749.343 281.92496 281.92496 47465.519 47465.519 189.811 189.811 Loop time of 643.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.886 hours/ns, 1.553 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.42 | 643.42 | 643.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17577 | 0.17577 | 0.17577 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 0.05 Other | | 0.08545 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16130 ave 16130 max 16130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514038 ave 514038 max 514038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514038 Ave neighs/atom = 128.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.211247891587, Press = -1.09260516804027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13603.613 -13603.613 -13749.343 -13749.343 281.92496 281.92496 47465.519 47465.519 189.811 189.811 19000 -13609.244 -13609.244 -13749.744 -13749.744 271.80709 271.80709 47477.011 47477.011 -303.29983 -303.29983 Loop time of 741.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.987 hours/ns, 1.349 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.81 | 740.81 | 740.81 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25405 | 0.25405 | 0.25405 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.42259 | 0.42259 | 0.42259 | 0.0 | 0.06 Other | | 0.06561 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16036 ave 16036 max 16036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514682 ave 514682 max 514682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514682 Ave neighs/atom = 128.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.283092544, Press = -2.85888268494675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13609.244 -13609.244 -13749.744 -13749.744 271.80709 271.80709 47477.011 47477.011 -303.29983 -303.29983 20000 -13605.425 -13605.425 -13746.628 -13746.628 273.16619 273.16619 47526.852 47526.852 -1656.9823 -1656.9823 Loop time of 616.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.343 hours/ns, 1.621 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.27 | 616.27 | 616.27 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3819 | 0.3819 | 0.3819 | 0.0 | 0.06 Other | | 0.02553 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16195 ave 16195 max 16195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514652 ave 514652 max 514652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514652 Ave neighs/atom = 128.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.238942403513, Press = -1.38577846285008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13605.425 -13605.425 -13746.628 -13746.628 273.16619 273.16619 47526.852 47526.852 -1656.9823 -1656.9823 21000 -13609.473 -13609.473 -13752.82 -13752.82 277.31513 277.31513 47487.276 47487.276 -573.36623 -573.36623 Loop time of 600.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.669 hours/ns, 1.667 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.55 | 599.55 | 599.55 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17521 | 0.17521 | 0.17521 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23904 | 0.23904 | 0.23904 | 0.0 | 0.04 Other | | 0.04539 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16159 ave 16159 max 16159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513028 ave 513028 max 513028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513028 Ave neighs/atom = 128.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.256683608165, Press = 2.47047711161804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13609.473 -13609.473 -13752.82 -13752.82 277.31513 277.31513 47487.276 47487.276 -573.36623 -573.36623 22000 -13609.365 -13609.365 -13750.179 -13750.179 272.41329 272.41329 47419.554 47419.554 1417.8424 1417.8424 Loop time of 758.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.696 hours/ns, 1.318 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 757.79 | 757.79 | 757.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37811 | 0.37811 | 0.37811 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27437 | 0.27437 | 0.27437 | 0.0 | 0.04 Other | | 0.06404 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16212 ave 16212 max 16212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514654 ave 514654 max 514654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514654 Ave neighs/atom = 128.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.253141859091, Press = 0.569173166310839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13609.365 -13609.365 -13750.179 -13750.179 272.41329 272.41329 47419.554 47419.554 1417.8424 1417.8424 23000 -13610.695 -13610.695 -13752.016 -13752.016 273.39468 273.39468 47447.105 47447.105 569.76388 569.76388 Loop time of 863.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.100 ns/day, 239.818 hours/ns, 1.158 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 862.25 | 862.25 | 862.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33793 | 0.33793 | 0.33793 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.59092 | 0.59092 | 0.59092 | 0.0 | 0.07 Other | | 0.1658 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16142 ave 16142 max 16142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515556 ave 515556 max 515556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515556 Ave neighs/atom = 128.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26384784868, Press = -1.54435795888496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13610.695 -13610.695 -13752.016 -13752.016 273.39468 273.39468 47447.105 47447.105 569.76388 569.76388 24000 -13606.194 -13606.194 -13747.901 -13747.901 274.14171 274.14171 47480.231 47480.231 -329.78966 -329.78966 Loop time of 840.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.471 hours/ns, 1.190 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 839.5 | 839.5 | 839.5 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39905 | 0.39905 | 0.39905 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50438 | 0.50438 | 0.50438 | 0.0 | 0.06 Other | | 0.09607 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16081 ave 16081 max 16081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514946 ave 514946 max 514946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514946 Ave neighs/atom = 128.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.329463169931, Press = -1.47850676675601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13606.194 -13606.194 -13747.901 -13747.901 274.14171 274.14171 47480.231 47480.231 -329.78966 -329.78966 25000 -13607.819 -13607.819 -13748.004 -13748.004 271.19795 271.19795 47489.504 47489.504 -626.64695 -626.64695 Loop time of 742.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.190 hours/ns, 1.347 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.48 | 741.48 | 741.48 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30257 | 0.30257 | 0.30257 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42157 | 0.42157 | 0.42157 | 0.0 | 0.06 Other | | 0.076 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16198 ave 16198 max 16198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514092 ave 514092 max 514092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514092 Ave neighs/atom = 128.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26357635707, Press = -0.822855322614603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13607.819 -13607.819 -13748.004 -13748.004 271.19795 271.19795 47489.504 47489.504 -626.64695 -626.64695 26000 -13613.95 -13613.95 -13752.973 -13752.973 268.94961 268.94961 47487.149 47487.149 -699.98139 -699.98139 Loop time of 741.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.843 hours/ns, 1.349 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.36 | 740.36 | 740.36 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21734 | 0.21734 | 0.21734 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40974 | 0.40974 | 0.40974 | 0.0 | 0.06 Other | | 0.04556 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16084 ave 16084 max 16084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513120 ave 513120 max 513120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513120 Ave neighs/atom = 128.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.223829563794, Press = 1.31426304929419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13613.95 -13613.95 -13752.973 -13752.973 268.94961 268.94961 47487.149 47487.149 -699.98139 -699.98139 27000 -13606.04 -13606.04 -13750.2 -13750.2 278.88822 278.88822 47407.364 47407.364 1855.7547 1855.7547 Loop time of 709.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.120 hours/ns, 1.409 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 708.73 | 708.73 | 708.73 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34551 | 0.34551 | 0.34551 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48968 | 0.48968 | 0.48968 | 0.0 | 0.07 Other | | 0.0662 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16033 ave 16033 max 16033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514584 ave 514584 max 514584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514584 Ave neighs/atom = 128.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.182353828067, Press = 1.71193759546072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13606.04 -13606.04 -13750.2 -13750.2 278.88822 278.88822 47407.364 47407.364 1855.7547 1855.7547 28000 -13612.944 -13612.944 -13751.517 -13751.517 268.08036 268.08036 47421.535 47421.535 1243.1042 1243.1042 Loop time of 645.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.268 hours/ns, 1.550 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.74 | 644.74 | 644.74 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 0.04 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.34422 | 0.34422 | 0.34422 | 0.0 | 0.05 Other | | 0.04567 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16195 ave 16195 max 16195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515648 ave 515648 max 515648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515648 Ave neighs/atom = 128.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.183725987187, Press = -1.31463460738768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13612.944 -13612.944 -13751.517 -13751.517 268.08036 268.08036 47421.535 47421.535 1243.1042 1243.1042 29000 -13607.569 -13607.569 -13750.389 -13750.389 276.29441 276.29441 47475.093 47475.093 -202.20585 -202.20585 Loop time of 616.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.253 hours/ns, 1.622 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.89 | 615.89 | 615.89 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21737 | 0.21737 | 0.21737 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3745 | 0.3745 | 0.3745 | 0.0 | 0.06 Other | | 0.02595 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16221 ave 16221 max 16221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515440 ave 515440 max 515440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515440 Ave neighs/atom = 128.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.161391078393, Press = -1.64340656936763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13607.569 -13607.569 -13750.389 -13750.389 276.29441 276.29441 47475.093 47475.093 -202.20585 -202.20585 30000 -13609.762 -13609.762 -13749.928 -13749.928 271.16126 271.16126 47498.171 47498.171 -906.27726 -906.27726 Loop time of 533.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.289 hours/ns, 1.873 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.35 | 533.35 | 533.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32298 | 0.32298 | 0.32298 | 0.0 | 0.06 Other | | 0.04566 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16255 ave 16255 max 16255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514572 ave 514572 max 514572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514572 Ave neighs/atom = 128.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.170952527692, Press = -0.687529024481739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13609.762 -13609.762 -13749.928 -13749.928 271.16126 271.16126 47498.171 47498.171 -906.27726 -906.27726 31000 -13610.836 -13610.836 -13748.841 -13748.841 266.97871 266.97871 47481.108 47481.108 -478.49335 -478.49335 Loop time of 571.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.834 hours/ns, 1.749 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 571.23 | 571.23 | 571.23 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23845 | 0.23845 | 0.23845 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30622 | 0.30622 | 0.30622 | 0.0 | 0.05 Other | | 0.02589 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16215 ave 16215 max 16215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514206 ave 514206 max 514206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514206 Ave neighs/atom = 128.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.166084729165, Press = 0.636993269149109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13610.836 -13610.836 -13748.841 -13748.841 266.97871 266.97871 47481.108 47481.108 -478.49335 -478.49335 32000 -13607.347 -13607.347 -13748.21 -13748.21 272.50775 272.50775 47403.279 47403.279 1962.442 1962.442 Loop time of 687.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.867 hours/ns, 1.455 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 686.28 | 686.28 | 686.28 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25825 | 0.25825 | 0.25825 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46604 | 0.46604 | 0.46604 | 0.0 | 0.07 Other | | 0.1194 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16070 ave 16070 max 16070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514678 ave 514678 max 514678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514678 Ave neighs/atom = 128.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.226057189089, Press = 1.22568803727689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13607.347 -13607.347 -13748.21 -13748.21 272.50775 272.50775 47403.279 47403.279 1962.442 1962.442 33000 -13606.278 -13606.278 -13746.878 -13746.878 272.00092 272.00092 47404.084 47404.084 1986.9048 1986.9048 Loop time of 667.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.548 hours/ns, 1.497 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 667.25 | 667.25 | 667.25 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25605 | 0.25605 | 0.25605 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36334 | 0.36334 | 0.36334 | 0.0 | 0.05 Other | | 0.1056 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16070 ave 16070 max 16070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515072 ave 515072 max 515072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515072 Ave neighs/atom = 128.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.243927148131, Press = -1.55717028940175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13606.278 -13606.278 -13746.878 -13746.878 272.00092 272.00092 47404.084 47404.084 1986.9048 1986.9048 34000 -13612.936 -13612.936 -13749.659 -13749.659 264.4994 264.4994 47480.639 47480.639 -458.79448 -458.79448 Loop time of 535.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 148.753 hours/ns, 1.867 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.07 | 535.07 | 535.07 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15622 | 0.15622 | 0.15622 | 0.0 | 0.03 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.24165 | 0.24165 | 0.24165 | 0.0 | 0.05 Other | | 0.04551 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16249 ave 16249 max 16249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514734 ave 514734 max 514734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514734 Ave neighs/atom = 128.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.193498048935, Press = -1.37915915065447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13612.936 -13612.936 -13749.659 -13749.659 264.4994 264.4994 47480.639 47480.639 -458.79448 -458.79448 35000 -13606.583 -13606.583 -13749.781 -13749.781 277.02539 277.02539 47495.884 47495.884 -726.41659 -726.41659 Loop time of 577.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.505 hours/ns, 1.731 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.29 | 577.29 | 577.29 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35445 | 0.35445 | 0.35445 | 0.0 | 0.06 Other | | 0.02553 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16126 ave 16126 max 16126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514290 ave 514290 max 514290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514290 Ave neighs/atom = 128.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.188401699244, Press = -0.368559032468912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13606.583 -13606.583 -13749.781 -13749.781 277.02539 277.02539 47495.884 47495.884 -726.41659 -726.41659 36000 -13610.674 -13610.674 -13749.201 -13749.201 267.99086 267.99086 47478.584 47478.584 -359.20078 -359.20078 Loop time of 759.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.994 hours/ns, 1.317 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 758.86 | 758.86 | 758.86 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23708 | 0.23708 | 0.23708 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43533 | 0.43533 | 0.43533 | 0.0 | 0.06 Other | | 0.04549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16067 ave 16067 max 16067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513656 ave 513656 max 513656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513656 Ave neighs/atom = 128.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.200308871215, Press = 0.285601122812458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13610.674 -13610.674 -13749.201 -13749.201 267.99086 267.99086 47478.584 47478.584 -359.20078 -359.20078 37000 -13605.316 -13605.316 -13747.478 -13747.478 275.02155 275.02155 47441.825 47441.825 835.91192 835.91192 Loop time of 840.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.412 hours/ns, 1.190 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 839.46 | 839.46 | 839.46 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3087 | 0.3087 | 0.3087 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44641 | 0.44641 | 0.44641 | 0.0 | 0.05 Other | | 0.06585 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16010 ave 16010 max 16010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514202 ave 514202 max 514202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514202 Ave neighs/atom = 128.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.261994115623, Press = 0.30304782695781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13605.316 -13605.316 -13747.478 -13747.478 275.02155 275.02155 47441.825 47441.825 835.91192 835.91192 38000 -13606.181 -13606.181 -13749.279 -13749.279 276.83426 276.83426 47427.962 47427.962 1275.034 1275.034 Loop time of 734.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 204.042 hours/ns, 1.361 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 733.76 | 733.76 | 733.76 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2771 | 0.2771 | 0.2771 | 0.0 | 0.04 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38495 | 0.38495 | 0.38495 | 0.0 | 0.05 Other | | 0.126 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16123 ave 16123 max 16123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514338 ave 514338 max 514338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514338 Ave neighs/atom = 128.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.294955460843, Press = -0.957693214040632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13606.181 -13606.181 -13749.279 -13749.279 276.83426 276.83426 47427.962 47427.962 1275.034 1275.034 39000 -13606.829 -13606.829 -13747.929 -13747.929 272.96585 272.96585 47489.23 47489.23 -565.70632 -565.70632 Loop time of 643.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.827 hours/ns, 1.553 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.09 | 643.09 | 643.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28068 | 0.28068 | 0.28068 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37615 | 0.37615 | 0.37615 | 0.0 | 0.06 Other | | 0.02651 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16363 ave 16363 max 16363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515174 ave 515174 max 515174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515174 Ave neighs/atom = 128.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.250108076599, Press = -1.63917186779141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13606.829 -13606.829 -13747.929 -13747.929 272.96585 272.96585 47489.23 47489.23 -565.70632 -565.70632 40000 -13610.859 -13610.859 -13752.614 -13752.614 274.23453 274.23453 47522.065 47522.065 -1614.6195 -1614.6195 Loop time of 675.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.676 hours/ns, 1.480 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.79 | 674.79 | 674.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27835 | 0.27835 | 0.27835 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54347 | 0.54347 | 0.54347 | 0.0 | 0.08 Other | | 0.02597 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16204 ave 16204 max 16204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513984 ave 513984 max 513984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513984 Ave neighs/atom = 128.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.259769251058, Press = -0.361581395573483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13610.859 -13610.859 -13752.614 -13752.614 274.23453 274.23453 47522.065 47522.065 -1614.6195 -1614.6195 41000 -13607.776 -13607.776 -13749.357 -13749.357 273.89679 273.89679 47476.467 47476.467 -211.73206 -211.73206 Loop time of 713.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.283 hours/ns, 1.401 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 713.12 | 713.12 | 713.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3344 | 0.3344 | 0.3344 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3021 | 0.3021 | 0.3021 | 0.0 | 0.04 Other | | 0.06615 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16027 ave 16027 max 16027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514224 ave 514224 max 514224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514224 Ave neighs/atom = 128.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.312851359619, Press = 0.669631040292922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13607.776 -13607.776 -13749.357 -13749.357 273.89679 273.89679 47476.467 47476.467 -211.73206 -211.73206 42000 -13610.604 -13610.604 -13751.134 -13751.134 271.86485 271.86485 47427.465 47427.465 1116.7081 1116.7081 Loop time of 679.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.844 hours/ns, 1.471 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 679.11 | 679.11 | 679.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23724 | 0.23724 | 0.23724 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36051 | 0.36051 | 0.36051 | 0.0 | 0.05 Other | | 0.1256 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15932 ave 15932 max 15932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514150 ave 514150 max 514150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514150 Ave neighs/atom = 128.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.3542149816, Press = 0.00343866182538274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13610.604 -13610.604 -13751.134 -13751.134 271.86485 271.86485 47427.465 47427.465 1116.7081 1116.7081 43000 -13608.801 -13608.801 -13751.873 -13751.873 276.7839 276.7839 47455.913 47455.913 374.83332 374.83332 Loop time of 684.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.055 hours/ns, 1.462 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 683.7 | 683.7 | 683.7 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17586 | 0.17586 | 0.17586 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29168 | 0.29168 | 0.29168 | 0.0 | 0.04 Other | | 0.02568 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16170 ave 16170 max 16170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515658 ave 515658 max 515658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515658 Ave neighs/atom = 128.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.351079618536, Press = -0.909262575760421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13608.801 -13608.801 -13751.873 -13751.873 276.7839 276.7839 47455.913 47455.913 374.83332 374.83332 44000 -13608.221 -13608.221 -13750.169 -13750.169 274.60796 274.60796 47481.484 47481.484 -413.83696 -413.83696 Loop time of 678.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.557 hours/ns, 1.473 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.01 | 678.01 | 678.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3174 | 0.3174 | 0.3174 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39167 | 0.39167 | 0.39167 | 0.0 | 0.06 Other | | 0.08578 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16296 ave 16296 max 16296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515396 ave 515396 max 515396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515396 Ave neighs/atom = 128.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.327755322778, Press = -0.640373548872264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13608.221 -13608.221 -13750.169 -13750.169 274.60796 274.60796 47481.484 47481.484 -413.83696 -413.83696 45000 -13610.803 -13610.803 -13750.908 -13750.908 271.04299 271.04299 47478.136 47478.136 -358.13154 -358.13154 Loop time of 791.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 219.878 hours/ns, 1.263 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.63 | 790.63 | 790.63 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29618 | 0.29618 | 0.29618 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53097 | 0.53097 | 0.53097 | 0.0 | 0.07 Other | | 0.1054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514424 ave 514424 max 514424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514424 Ave neighs/atom = 128.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.33573706636, Press = -0.219161780989188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13610.803 -13610.803 -13750.908 -13750.908 271.04299 271.04299 47478.136 47478.136 -358.13154 -358.13154 46000 -13604.998 -13604.998 -13749.818 -13749.818 280.16416 280.16416 47467.577 47467.577 93.453297 93.453297 Loop time of 780.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.730 hours/ns, 1.282 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 779.25 | 779.25 | 779.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29635 | 0.29635 | 0.29635 | 0.0 | 0.04 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.59878 | 0.59878 | 0.59878 | 0.0 | 0.08 Other | | 0.08545 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16090 ave 16090 max 16090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514702 ave 514702 max 514702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514702 Ave neighs/atom = 128.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.368159019557, Press = -0.288621635364594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13604.998 -13604.998 -13749.818 -13749.818 280.16416 280.16416 47467.577 47467.577 93.453297 93.453297 47000 -13607.983 -13607.983 -13751.468 -13751.468 277.58134 277.58134 47468.49 47468.49 37.328037 37.328037 Loop time of 690.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.890 hours/ns, 1.448 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 690.12 | 690.12 | 690.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.273 | 0.273 | 0.273 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28314 | 0.28314 | 0.28314 | 0.0 | 0.04 Other | | 0.1261 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16065 ave 16065 max 16065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514512 ave 514512 max 514512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514512 Ave neighs/atom = 128.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.386916131686, Press = -0.320010714468107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13607.983 -13607.983 -13751.468 -13751.468 277.58134 277.58134 47468.49 47468.49 37.328037 37.328037 48000 -13610.565 -13610.565 -13749.742 -13749.742 269.24822 269.24822 47462.763 47462.763 102.14941 102.14941 Loop time of 726.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.851 hours/ns, 1.376 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 725.76 | 725.76 | 725.76 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31679 | 0.31679 | 0.31679 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48181 | 0.48181 | 0.48181 | 0.0 | 0.07 Other | | 0.09967 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16199 ave 16199 max 16199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514550 ave 514550 max 514550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514550 Ave neighs/atom = 128.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.385559418765, Press = -0.298445417474266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13610.565 -13610.565 -13749.742 -13749.742 269.24822 269.24822 47462.763 47462.763 102.14941 102.14941 49000 -13608.125 -13608.125 -13748.213 -13748.213 271.00979 271.00979 47457.517 47457.517 346.23695 346.23695 Loop time of 709.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.054 hours/ns, 1.410 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 708.73 | 708.73 | 708.73 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32399 | 0.32399 | 0.32399 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31103 | 0.31103 | 0.31103 | 0.0 | 0.04 Other | | 0.02803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16206 ave 16206 max 16206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514342 ave 514342 max 514342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514342 Ave neighs/atom = 128.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.387236459783, Press = -0.427475217147036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13608.125 -13608.125 -13748.213 -13748.213 271.00979 271.00979 47457.517 47457.517 346.23695 346.23695 50000 -13609.29 -13609.29 -13750.027 -13750.027 272.26564 272.26564 47461.574 47461.574 170.8141 170.8141 Loop time of 654.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.755 hours/ns, 1.528 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 653.67 | 653.67 | 653.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31291 | 0.31291 | 0.31291 | 0.0 | 0.05 Other | | 0.04742 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16243 ave 16243 max 16243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514234 ave 514234 max 514234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514234 Ave neighs/atom = 128.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.336633159243, Press = -0.991715025243393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13609.29 -13609.29 -13750.027 -13750.027 272.26564 272.26564 47461.574 47461.574 170.8141 170.8141 51000 -13609.574 -13609.574 -13752.346 -13752.346 276.20076 276.20076 47517.464 47517.464 -1497.5282 -1497.5282 Loop time of 705.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.029 hours/ns, 1.417 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 704.98 | 704.98 | 704.98 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43552 | 0.43552 | 0.43552 | 0.0 | 0.06 Other | | 0.08727 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514212 ave 514212 max 514212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514212 Ave neighs/atom = 128.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.320273152061, Press = -0.890121320109967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13609.574 -13609.574 -13752.346 -13752.346 276.20076 276.20076 47517.464 47517.464 -1497.5282 -1497.5282 52000 -13609.354 -13609.354 -13749.892 -13749.892 271.87946 271.87946 47513.551 47513.551 -1384.0141 -1384.0141 Loop time of 714.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.430 hours/ns, 1.400 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 713.45 | 713.45 | 713.45 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34736 | 0.34736 | 0.34736 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50048 | 0.50048 | 0.50048 | 0.0 | 0.07 Other | | 0.04755 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15971 ave 15971 max 15971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514298 ave 514298 max 514298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514298 Ave neighs/atom = 128.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.274479431154, Press = 0.402158855774337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13609.354 -13609.354 -13749.892 -13749.892 271.87946 271.87946 47513.551 47513.551 -1384.0141 -1384.0141 53000 -13610.894 -13610.894 -13751.88 -13751.88 272.74644 272.74644 47434.122 47434.122 987.50581 987.50581 Loop time of 627.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.247 hours/ns, 1.594 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.62 | 626.62 | 626.62 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50577 | 0.50577 | 0.50577 | 0.0 | 0.08 Other | | 0.02678 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16177 ave 16177 max 16177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513752 ave 513752 max 513752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513752 Ave neighs/atom = 128.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.267687972501, Press = 0.518562643082753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13610.894 -13610.894 -13751.88 -13751.88 272.74644 272.74644 47434.122 47434.122 987.50581 987.50581 54000 -13604.543 -13604.543 -13749.44 -13749.44 280.31372 280.31372 47446.484 47446.484 716.82247 716.82247 Loop time of 545.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.599 hours/ns, 1.832 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.14 | 545.14 | 545.14 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26816 | 0.26816 | 0.26816 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.06 Other | | 0.046 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16283 ave 16283 max 16283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515692 ave 515692 max 515692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515692 Ave neighs/atom = 128.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.287950556125, Press = -0.513247669109984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13604.543 -13604.543 -13749.44 -13749.44 280.31372 280.31372 47446.484 47446.484 716.82247 716.82247 55000 -13611.525 -13611.525 -13752.476 -13752.476 272.68095 272.68095 47469.901 47469.901 -56.433057 -56.433057 Loop time of 618.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.710 hours/ns, 1.618 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.44 | 617.44 | 617.44 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36527 | 0.36527 | 0.36527 | 0.0 | 0.06 Other | | 0.06636 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16169 ave 16169 max 16169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514316 ave 514316 max 514316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514316 Ave neighs/atom = 128.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.277324146484, Press = -0.638987510006964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13611.525 -13611.525 -13752.476 -13752.476 272.68095 272.68095 47469.901 47469.901 -56.433057 -56.433057 56000 -13607.25 -13607.25 -13749.106 -13749.106 274.43041 274.43041 47489.095 47489.095 -593.56903 -593.56903 Loop time of 616.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.350 hours/ns, 1.621 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.32 | 616.32 | 616.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35463 | 0.35463 | 0.35463 | 0.0 | 0.06 Other | | 0.02645 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16135 ave 16135 max 16135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515168 ave 515168 max 515168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515168 Ave neighs/atom = 128.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265172824534, Press = -0.321768976981842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13607.25 -13607.25 -13749.106 -13749.106 274.43041 274.43041 47489.095 47489.095 -593.56903 -593.56903 57000 -13611.585 -13611.585 -13753.845 -13753.845 275.21273 275.21273 47464.973 47464.973 9.1017442 9.1017442 Loop time of 605.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.299 hours/ns, 1.650 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.29 | 605.29 | 605.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22389 | 0.22389 | 0.22389 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31388 | 0.31388 | 0.31388 | 0.0 | 0.05 Other | | 0.04641 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16126 ave 16126 max 16126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514232 ave 514232 max 514232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514232 Ave neighs/atom = 128.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 47468.0836766292 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0