# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.318260610103607*${_u_distance} variable latticeconst_converted equal 3.318260610103607*1 lattice bcc ${latticeconst_converted} lattice bcc 3.31826061010361 Lattice spacing in x,y,z = 3.31826 3.31826 3.31826 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.1826 33.1826 33.1826) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000290155 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36536.8813749086 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*1*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36536.8813749086*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36536.8813749086 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 70.338328 70.338328 -0.24118132 -0.24118132 273.15 273.15 36536.881 36536.881 2063.3272 2063.3272 1000 143.11984 143.11984 73.155346 73.155346 270.76983 270.76983 36850.782 36850.782 -536.19783 -536.19783 Loop time of 902.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 250.583 hours/ns, 1.109 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 901.51 | 901.51 | 901.51 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.44968 | 0.44968 | 0.44968 | 0.0 | 0.05 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 143.11984 143.11984 73.155346 73.155346 270.76983 270.76983 36850.782 36850.782 -536.19783 -536.19783 2000 142.54075 142.54075 70.988677 70.988677 276.91391 276.91391 36908.578 36908.578 -3977.6087 -3977.6087 Loop time of 894.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 248.601 hours/ns, 1.117 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 894.71 | 894.71 | 894.71 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 0.00 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.01 Other | | 0.1009 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124186 ave 124186 max 124186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124186 Ave neighs/atom = 62.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 142.54075 142.54075 70.988677 70.988677 276.91391 276.91391 36908.578 36908.578 -3977.6087 -3977.6087 3000 140.65416 140.65416 70.925323 70.925323 269.85779 269.85779 36816.518 36816.518 821.01015 821.01015 Loop time of 886.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.167 hours/ns, 1.128 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 885.64 | 885.64 | 885.64 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24322 | 0.24322 | 0.24322 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30886 | 0.30886 | 0.30886 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124180 ave 124180 max 124180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124180 Ave neighs/atom = 62.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 140.65416 140.65416 70.925323 70.925323 269.85779 269.85779 36816.518 36816.518 821.01015 821.01015 4000 140.41465 140.41465 74.622974 74.622974 254.62057 254.62057 36787.553 36787.553 2810.767 2810.767 Loop time of 887.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.605 hours/ns, 1.126 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 887.42 | 887.42 | 887.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053459 | 0.053459 | 0.053459 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29847 | 0.29847 | 0.29847 | 0.0 | 0.03 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3881 ave 3881 max 3881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124538 ave 124538 max 124538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124538 Ave neighs/atom = 62.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 140.41465 140.41465 74.622974 74.622974 254.62057 254.62057 36787.553 36787.553 2810.767 2810.767 5000 141.35991 141.35991 69.246636 69.246636 279.08582 279.08582 36832.981 36832.981 -256.27213 -256.27213 Loop time of 960.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.090 ns/day, 266.731 hours/ns, 1.041 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 959.77 | 959.77 | 959.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053354 | 0.053354 | 0.053354 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34921 | 0.34921 | 0.34921 | 0.0 | 0.04 Other | | 0.06088 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124388 ave 124388 max 124388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124388 Ave neighs/atom = 62.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.365909938137, Press = -42.9156630723526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 141.35991 141.35991 69.246636 69.246636 279.08582 279.08582 36832.981 36832.981 -256.27213 -256.27213 6000 144.09317 144.09317 73.34543 73.34543 273.80109 273.80109 36853.982 36853.982 -506.4704 -506.4704 Loop time of 967.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.089 ns/day, 268.696 hours/ns, 1.034 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 966.97 | 966.97 | 966.97 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05298 | 0.05298 | 0.05298 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 0.03 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124366 ave 124366 max 124366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124366 Ave neighs/atom = 62.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.188681440793, Press = 57.6989605423926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 144.09317 144.09317 73.34543 73.34543 273.80109 273.80109 36853.982 36853.982 -506.4704 -506.4704 7000 145.08403 145.08403 66.934032 66.934032 302.44859 302.44859 36752.612 36752.612 4037.9248 4037.9248 Loop time of 911.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 253.225 hours/ns, 1.097 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 911.27 | 911.27 | 911.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22243 | 0.22243 | 0.22243 | 0.0 | 0.02 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124386 ave 124386 max 124386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124386 Ave neighs/atom = 62.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.203456400018, Press = -7.86387422185236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 145.08403 145.08403 66.934032 66.934032 302.44859 302.44859 36752.612 36752.612 4037.9248 4037.9248 8000 142.21741 142.21741 71.330141 71.330141 274.34105 274.34105 36810.13 36810.13 1440.1805 1440.1805 Loop time of 919.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 255.377 hours/ns, 1.088 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 919.11 | 919.11 | 919.11 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083875 | 0.083875 | 0.083875 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.02 Other | | 0.01086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3883 ave 3883 max 3883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124802 ave 124802 max 124802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124802 Ave neighs/atom = 62.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.00721351271, Press = 1.74713081154824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 142.21741 142.21741 71.330141 71.330141 274.34105 274.34105 36810.13 36810.13 1440.1805 1440.1805 9000 141.73816 141.73816 72.411666 72.411666 268.30071 268.30071 36841.765 36841.765 8.474072 8.474072 Loop time of 926.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 257.484 hours/ns, 1.079 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.47 | 926.47 | 926.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093596 | 0.093596 | 0.093596 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31257 | 0.31257 | 0.31257 | 0.0 | 0.03 Other | | 0.07083 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3876 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124472 ave 124472 max 124472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124472 Ave neighs/atom = 62.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.786404706777, Press = -8.71270707580907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 141.73816 141.73816 72.411666 72.411666 268.30071 268.30071 36841.765 36841.765 8.474072 8.474072 10000 138.97231 138.97231 69.913714 69.913714 267.26391 267.26391 36812.848 36812.848 915.39898 915.39898 Loop time of 941.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 261.627 hours/ns, 1.062 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 941.43 | 941.43 | 941.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19348 | 0.19348 | 0.19348 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.22242 | 0.22242 | 0.22242 | 0.0 | 0.02 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124262 ave 124262 max 124262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124262 Ave neighs/atom = 62.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845437222307, Press = -3.17454887956432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 138.97231 138.97231 69.913714 69.913714 267.26391 267.26391 36812.848 36812.848 915.39898 915.39898 11000 144.64032 144.64032 72.993586 72.993586 277.28026 277.28026 36866.585 36866.585 -1296.8103 -1296.8103 Loop time of 876.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.099 ns/day, 243.588 hours/ns, 1.140 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 876.49 | 876.49 | 876.49 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043002 | 0.043002 | 0.043002 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 0.04 Other | | 0.05761 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124472 ave 124472 max 124472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124472 Ave neighs/atom = 62.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.816062282843, Press = 1.8673933881363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 144.64032 144.64032 72.993586 72.993586 277.28026 277.28026 36866.585 36866.585 -1296.8103 -1296.8103 12000 142.55345 142.55345 70.098005 70.098005 280.41008 280.41008 36849.883 36849.883 -937.21124 -937.21124 Loop time of 896.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 249.091 hours/ns, 1.115 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 896.08 | 896.08 | 896.08 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1826 | 0.1826 | 0.1826 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38983 | 0.38983 | 0.38983 | 0.0 | 0.04 Other | | 0.071 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124300 ave 124300 max 124300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124300 Ave neighs/atom = 62.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.063790756685, Press = 4.73091532973767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 142.55345 142.55345 70.098005 70.098005 280.41008 280.41008 36849.883 36849.883 -937.21124 -937.21124 13000 142.10131 142.10131 67.499464 67.499464 288.71687 288.71687 36772.187 36772.187 3021.0209 3021.0209 Loop time of 711.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 197.593 hours/ns, 1.406 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.97 | 710.97 | 710.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31345 | 0.31345 | 0.31345 | 0.0 | 0.04 Other | | 0.03096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124434 ave 124434 max 124434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124434 Ave neighs/atom = 62.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.014104597987, Press = 5.41299330162665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 142.10131 142.10131 67.499464 67.499464 288.71687 288.71687 36772.187 36772.187 3021.0209 3021.0209 14000 142.32801 142.32801 68.162038 68.162038 287.02996 287.02996 36840.453 36840.453 -562.19932 -562.19932 Loop time of 521.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.957 hours/ns, 1.916 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.66 | 521.66 | 521.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124622 ave 124622 max 124622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124622 Ave neighs/atom = 62.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.118436219035, Press = 2.29130818906582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 142.32801 142.32801 68.162038 68.162038 287.02996 287.02996 36840.453 36840.453 -562.19932 -562.19932 15000 141.90577 141.90577 70.934637 70.934637 274.66562 274.66562 36819.911 36819.911 939.3087 939.3087 Loop time of 523.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.421 hours/ns, 1.910 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.28 | 523.28 | 523.28 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043462 | 0.043462 | 0.043462 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 0.03 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124414 ave 124414 max 124414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124414 Ave neighs/atom = 62.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.206420056057, Press = -0.680781036919083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 141.90577 141.90577 70.934637 70.934637 274.66562 274.66562 36819.911 36819.911 939.3087 939.3087 16000 140.86295 140.86295 72.300126 72.300126 265.34521 265.34521 36875.474 36875.474 -2003.6776 -2003.6776 Loop time of 526.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.261 hours/ns, 1.899 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.28 | 526.28 | 526.28 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073288 | 0.073288 | 0.073288 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17695 | 0.17695 | 0.17695 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124442 ave 124442 max 124442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124442 Ave neighs/atom = 62.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.14906874098, Press = -0.4190456722684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 140.86295 140.86295 72.300126 72.300126 265.34521 265.34521 36875.474 36875.474 -2003.6776 -2003.6776 17000 142.07934 142.07934 72.162642 72.162642 270.58484 270.58484 36824.82 36824.82 714.65418 714.65418 Loop time of 526.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.332 hours/ns, 1.898 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.52 | 526.52 | 526.52 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043625 | 0.043625 | 0.043625 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22443 | 0.22443 | 0.22443 | 0.0 | 0.04 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124172 ave 124172 max 124172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124172 Ave neighs/atom = 62.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.041885168663, Press = 4.30748645381928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 142.07934 142.07934 72.162642 72.162642 270.58484 270.58484 36824.82 36824.82 714.65418 714.65418 18000 139.78112 139.78112 71.049883 71.049883 265.99699 265.99699 36849.586 36849.586 -700.22393 -700.22393 Loop time of 525.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.852 hours/ns, 1.905 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.85 | 524.85 | 524.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18205 | 0.18205 | 0.18205 | 0.0 | 0.03 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124392 ave 124392 max 124392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124392 Ave neighs/atom = 62.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.981584170248, Press = -2.05953088587201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 139.78112 139.78112 71.049883 71.049883 265.99699 265.99699 36849.586 36849.586 -700.22393 -700.22393 19000 142.48285 142.48285 71.344325 71.344325 275.31345 275.31345 36847.998 36847.998 -560.39862 -560.39862 Loop time of 516.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.488 hours/ns, 1.936 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.26 | 516.26 | 516.26 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063188 | 0.063188 | 0.063188 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 0.04 Other | | 0.02931 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124408 ave 124408 max 124408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124408 Ave neighs/atom = 62.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.950523476632, Press = -1.71234142981545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 142.48285 142.48285 71.344325 71.344325 275.31345 275.31345 36847.998 36847.998 -560.39862 -560.39862 20000 139.65583 139.65583 68.415112 68.415112 275.70895 275.70895 36796.583 36796.583 1724.1993 1724.1993 Loop time of 528.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.715 hours/ns, 1.893 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.88 | 527.88 | 527.88 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2449 | 0.2449 | 0.2449 | 0.0 | 0.05 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124358 ave 124358 max 124358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124358 Ave neighs/atom = 62.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.988945080995, Press = 4.53304251116944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 139.65583 139.65583 68.415112 68.415112 275.70895 275.70895 36796.583 36796.583 1724.1993 1724.1993 21000 144.51957 144.51957 72.741717 72.741717 277.7877 277.7877 36861.76 36861.76 -1041.5778 -1041.5778 Loop time of 519.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.278 hours/ns, 1.925 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.17 | 519.17 | 519.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023034 | 0.023034 | 0.023034 | 0.0 | 0.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.20238 | 0.20238 | 0.20238 | 0.0 | 0.04 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124528 ave 124528 max 124528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124528 Ave neighs/atom = 62.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.061200543213, Press = -2.78326962578312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 144.51957 144.51957 72.741717 72.741717 277.7877 277.7877 36861.76 36861.76 -1041.5778 -1041.5778 22000 142.36965 142.36965 72.21785 72.21785 271.4947 271.4947 36896.151 36896.151 -2997.083 -2997.083 Loop time of 524.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.662 hours/ns, 1.907 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.21 | 524.21 | 524.21 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023151 | 0.023151 | 0.023151 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14224 | 0.14224 | 0.14224 | 0.0 | 0.03 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124352 ave 124352 max 124352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124352 Ave neighs/atom = 62.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.09267632995, Press = -0.46869016338744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 142.36965 142.36965 72.21785 72.21785 271.4947 271.4947 36896.151 36896.151 -2997.083 -2997.083 23000 139.99926 139.99926 71.187994 71.187994 266.30672 266.30672 36829.793 36829.793 265.58906 265.58906 Loop time of 522.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.145 hours/ns, 1.914 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.26 | 522.26 | 522.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062989 | 0.062989 | 0.062989 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18343 | 0.18343 | 0.18343 | 0.0 | 0.04 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124198 ave 124198 max 124198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124198 Ave neighs/atom = 62.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.077514705895, Press = 2.51834443426968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 139.99926 139.99926 71.187994 71.187994 266.30672 266.30672 36829.793 36829.793 265.58906 265.58906 24000 142.67458 142.67458 72.378308 72.378308 272.05383 272.05383 36876.912 36876.912 -1837.7394 -1837.7394 Loop time of 524.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.704 hours/ns, 1.906 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.29 | 524.29 | 524.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043213 | 0.043213 | 0.043213 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.03 Other | | 0.05208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124370 ave 124370 max 124370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124370 Ave neighs/atom = 62.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.938467610222, Press = 1.84703892051542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 142.67458 142.67458 72.378308 72.378308 272.05383 272.05383 36876.912 36876.912 -1837.7394 -1837.7394 25000 139.91093 139.91093 71.081836 71.081836 266.3757 266.3757 36840.622 36840.622 -259.48766 -259.48766 Loop time of 522.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.094 hours/ns, 1.914 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.09 | 522.09 | 522.09 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042958 | 0.042958 | 0.042958 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17352 | 0.17352 | 0.17352 | 0.0 | 0.03 Other | | 0.03067 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124126 ave 124126 max 124126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124126 Ave neighs/atom = 62.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.935868456541, Press = 0.199213076961016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 139.91093 139.91093 71.081836 71.081836 266.3757 266.3757 36840.622 36840.622 -259.48766 -259.48766 26000 141.88859 141.88859 71.72812 71.72812 271.52826 271.52826 36845.14 36845.14 -350.9506 -350.9506 Loop time of 498.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.506 hours/ns, 2.006 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.36 | 498.36 | 498.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23191 | 0.23191 | 0.23191 | 0.0 | 0.05 Other | | 0.01058 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124398 ave 124398 max 124398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124398 Ave neighs/atom = 62.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965008309871, Press = 1.48311162663903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.88859 141.88859 71.72812 71.72812 271.52826 271.52826 36845.14 36845.14 -350.9506 -350.9506 27000 140.00805 140.00805 71.599407 71.599407 264.74851 264.74851 36785.861 36785.861 2782.1 2782.1 Loop time of 502.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.688 hours/ns, 1.989 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.6 | 502.6 | 502.6 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 0.04 Other | | 0.03086 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124246 ave 124246 max 124246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124246 Ave neighs/atom = 62.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.927034044975, Press = 0.952953178941726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.00805 140.00805 71.599407 71.599407 264.74851 264.74851 36785.861 36785.861 2782.1 2782.1 28000 141.70334 141.70334 70.681234 70.681234 274.8629 274.8629 36814.858 36814.858 1186.7183 1186.7183 Loop time of 499.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.733 hours/ns, 2.002 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.26 | 499.26 | 499.26 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043303 | 0.043303 | 0.043303 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 0.02 Other | | 0.01084 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124588 ave 124588 max 124588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124588 Ave neighs/atom = 62.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.95783549291, Press = -0.628783952119733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 141.70334 141.70334 70.681234 70.681234 274.8629 274.8629 36814.858 36814.858 1186.7183 1186.7183 29000 142.0878 142.0878 70.042273 70.042273 278.82363 278.82363 36873.768 36873.768 -1991.0347 -1991.0347 Loop time of 498.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.500 hours/ns, 2.006 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.36 | 498.36 | 498.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043395 | 0.043395 | 0.043395 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.04 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3877 ave 3877 max 3877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124362 ave 124362 max 124362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124362 Ave neighs/atom = 62.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.948259500363, Press = 0.221597635262486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 142.0878 142.0878 70.042273 70.042273 278.82363 278.82363 36873.768 36873.768 -1991.0347 -1991.0347 30000 141.12615 141.12615 70.900818 70.900818 271.77928 271.77928 36827.77 36827.77 566.97992 566.97992 Loop time of 497.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.271 hours/ns, 2.009 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.44 | 497.44 | 497.44 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043054 | 0.043054 | 0.043054 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24241 | 0.24241 | 0.24241 | 0.0 | 0.05 Other | | 0.05072 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124256 ave 124256 max 124256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124256 Ave neighs/atom = 62.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842110692423, Press = 1.23673081760852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 141.12615 141.12615 70.900818 70.900818 271.77928 271.77928 36827.77 36827.77 566.97992 566.97992 31000 144.22012 144.22012 71.708821 71.708821 280.62624 280.62624 36787.269 36787.269 2930.8432 2930.8432 Loop time of 497.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.238 hours/ns, 2.009 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.48 | 497.48 | 497.48 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043555 | 0.043555 | 0.043555 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.02 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3871 ave 3871 max 3871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124410 ave 124410 max 124410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124410 Ave neighs/atom = 62.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.852174800855, Press = 0.0414514959318719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 144.22012 144.22012 71.708821 71.708821 280.62624 280.62624 36787.269 36787.269 2930.8432 2930.8432 32000 141.96261 141.96261 72.967671 72.967671 267.01754 267.01754 36887.232 36887.232 -2439.8981 -2439.8981 Loop time of 493.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.968 hours/ns, 2.028 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.93 | 492.93 | 492.93 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043207 | 0.043207 | 0.043207 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.02 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124534 ave 124534 max 124534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124534 Ave neighs/atom = 62.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.820246370632, Press = -0.0607853810725626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 141.96261 141.96261 72.967671 72.967671 267.01754 267.01754 36887.232 36887.232 -2439.8981 -2439.8981 33000 141.10287 141.10287 70.2957 70.2957 274.03107 274.03107 36845.259 36845.259 -686.38252 -686.38252 Loop time of 474.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.750 hours/ns, 2.108 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.1 | 474.1 | 474.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124232 ave 124232 max 124232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124232 Ave neighs/atom = 62.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.895869834411, Press = -0.663744058387831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.10287 141.10287 70.2957 70.2957 274.03107 274.03107 36845.259 36845.259 -686.38252 -686.38252 34000 144.67655 144.67655 73.237672 73.237672 276.47585 276.47585 36833.563 36833.563 589.31703 589.31703 Loop time of 472.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.183 ns/day, 131.261 hours/ns, 2.116 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.29 | 472.29 | 472.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042955 | 0.042955 | 0.042955 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.03 Other | | 0.0608 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124324 ave 124324 max 124324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124324 Ave neighs/atom = 62.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.919794429259, Press = 1.18923766452897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 144.67655 144.67655 73.237672 73.237672 276.47585 276.47585 36833.563 36833.563 589.31703 589.31703 35000 141.20434 141.20434 69.42882 69.42882 277.7787 277.7787 36806.232 36806.232 1335.8526 1335.8526 Loop time of 477.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.656 hours/ns, 2.094 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.37 | 477.37 | 477.37 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.03 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124320 ave 124320 max 124320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124320 Ave neighs/atom = 62.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.9938789259, Press = -1.23331342242846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 141.20434 141.20434 69.42882 69.42882 277.7787 277.7787 36806.232 36806.232 1335.8526 1335.8526 36000 142.26438 142.26438 69.690845 69.690845 280.86707 280.86707 36849.996 36849.996 -788.25503 -788.25503 Loop time of 478.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.021 hours/ns, 2.088 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.67 | 478.67 | 478.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063358 | 0.063358 | 0.063358 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.03 Other | | 0.01053 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124470 ave 124470 max 124470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124470 Ave neighs/atom = 62.235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.937128146412, Press = -0.45638957715889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 142.26438 142.26438 69.690845 69.690845 280.86707 280.86707 36849.996 36849.996 -788.25503 -788.25503 37000 143.12173 143.12173 73.019234 73.019234 271.30391 271.30391 36847.33 36847.33 -208.92154 -208.92154 Loop time of 451.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.336 hours/ns, 2.216 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.99 | 450.99 | 450.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.04 Other | | 0.03095 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124340 ave 124340 max 124340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124340 Ave neighs/atom = 62.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.923454902372, Press = 0.263748858644404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 143.12173 143.12173 73.019234 73.019234 271.30391 271.30391 36847.33 36847.33 -208.92154 -208.92154 38000 140.00407 140.00407 69.237661 69.237661 273.87332 273.87332 36840.368 36840.368 -448.08574 -448.08574 Loop time of 452.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.598 hours/ns, 2.212 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.93 | 451.93 | 451.93 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 0.03 Other | | 0.04082 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124324 ave 124324 max 124324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124324 Ave neighs/atom = 62.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926491416975, Press = 0.494790642195635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.00407 140.00407 69.237661 69.237661 273.87332 273.87332 36840.368 36840.368 -448.08574 -448.08574 39000 145.53864 145.53864 73.984977 73.984977 276.92008 276.92008 36854.108 36854.108 -426.71075 -426.71075 Loop time of 453.741 on 1 procs for 1000 steps with 2000 atoms Performance: 0.190 ns/day, 126.039 hours/ns, 2.204 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.54 | 453.54 | 453.54 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023058 | 0.023058 | 0.023058 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.04 Other | | 0.0108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124354 ave 124354 max 124354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124354 Ave neighs/atom = 62.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.958405216957, Press = 1.89994236759025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 145.53864 145.53864 73.984977 73.984977 276.92008 276.92008 36854.108 36854.108 -426.71075 -426.71075 40000 142.17409 142.17409 70.103735 70.103735 278.91974 278.91974 36832.609 36832.609 91.239992 91.239992 Loop time of 447.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.231 hours/ns, 2.236 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.08 | 447.08 | 447.08 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.03 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124280 ave 124280 max 124280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124280 Ave neighs/atom = 62.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.9955020181, Press = 0.481981038217033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 142.17409 142.17409 70.103735 70.103735 278.91974 278.91974 36832.609 36832.609 91.239992 91.239992 41000 141.88572 141.88572 70.357692 70.357692 276.82087 276.82087 36831.259 36831.259 100.02118 100.02118 Loop time of 433.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.362 hours/ns, 2.308 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.11 | 433.11 | 433.11 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063082 | 0.063082 | 0.063082 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.02 Other | | 0.0308 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124374 ave 124374 max 124374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124374 Ave neighs/atom = 62.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.059608807881, Press = -0.424851689838378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 141.88572 141.88572 70.357692 70.357692 276.82087 276.82087 36831.259 36831.259 100.02118 100.02118 42000 143.84542 143.84542 71.803762 71.803762 278.80865 278.80865 36847.889 36847.889 -415.52069 -415.52069 Loop time of 426.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.202 ns/day, 118.565 hours/ns, 2.343 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 426.68 | 426.68 | 426.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10186 | 0.10186 | 0.10186 | 0.0 | 0.02 Other | | 0.03077 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124398 ave 124398 max 124398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124398 Ave neighs/atom = 62.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.067338321594, Press = 1.35407141563454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 143.84542 143.84542 71.803762 71.803762 278.80865 278.80865 36847.889 36847.889 -415.52069 -415.52069 43000 139.36855 139.36855 69.952499 69.952499 268.6473 268.6473 36836.008 36836.008 -104.08458 -104.08458 Loop time of 421.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 116.966 hours/ns, 2.375 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.96 | 420.96 | 420.96 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082242 | 0.082242 | 0.082242 | 0.0 | 0.02 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3875 ave 3875 max 3875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124306 ave 124306 max 124306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124306 Ave neighs/atom = 62.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.059782155065, Press = -0.597261224736815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 139.36855 139.36855 69.952499 69.952499 268.6473 268.6473 36836.008 36836.008 -104.08458 -104.08458 44000 140.1905 140.1905 70.95039 70.95039 267.96639 267.96639 36863.747 36863.747 -1561.4187 -1561.4187 Loop time of 425.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.203 ns/day, 118.260 hours/ns, 2.349 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.55 | 425.55 | 425.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02345 | 0.02345 | 0.02345 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.03 Other | | 0.0409 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3890 ave 3890 max 3890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124492 ave 124492 max 124492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124492 Ave neighs/atom = 62.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.981488385957, Press = 0.276124630529733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 140.1905 140.1905 70.95039 70.95039 267.96639 267.96639 36863.747 36863.747 -1561.4187 -1561.4187 45000 144.0471 144.0471 71.730812 71.730812 279.87149 279.87149 36814.118 36814.118 1418.4664 1418.4664 Loop time of 400.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.267 hours/ns, 2.496 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.39 | 400.39 | 400.39 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063121 | 0.063121 | 0.063121 | 0.0 | 0.02 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.10167 | 0.10167 | 0.10167 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124304 ave 124304 max 124304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124304 Ave neighs/atom = 62.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.951653111163, Press = 0.500333297392415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 144.0471 144.0471 71.730812 71.730812 279.87149 279.87149 36814.118 36814.118 1418.4664 1418.4664 46000 138.16221 138.16221 69.121197 69.121197 267.19586 267.19586 36829.225 36829.225 -95.517674 -95.517674 Loop time of 400.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.293 hours/ns, 2.496 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.54 | 400.54 | 400.54 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023068 | 0.023068 | 0.023068 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082173 | 0.082173 | 0.082173 | 0.0 | 0.02 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124448 ave 124448 max 124448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124448 Ave neighs/atom = 62.224 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.913389430646, Press = -0.147181404532678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 138.16221 138.16221 69.121197 69.121197 267.19586 267.19586 36829.225 36829.225 -95.517674 -95.517674 47000 142.99586 142.99586 71.858426 71.858426 275.30924 275.30924 36853.628 36853.628 -778.74096 -778.74096 Loop time of 385.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.142 hours/ns, 2.593 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.53 | 385.53 | 385.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.03 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124388 ave 124388 max 124388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124388 Ave neighs/atom = 62.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.873506135781, Press = 0.28395174227769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 142.99586 142.99586 71.858426 71.858426 275.30924 275.30924 36853.628 36853.628 -778.74096 -778.74096 48000 141.42977 141.42977 70.830975 70.830975 273.22464 273.22464 36826.756 36826.756 499.52152 499.52152 Loop time of 373.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.705 hours/ns, 2.679 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.16 | 373.16 | 373.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042828 | 0.042828 | 0.042828 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124260 ave 124260 max 124260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124260 Ave neighs/atom = 62.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.86938184896, Press = 0.375076471813695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 141.42977 141.42977 70.830975 70.830975 273.22464 273.22464 36826.756 36826.756 499.52152 499.52152 49000 141.03094 141.03094 69.961154 69.961154 275.04742 275.04742 36811.575 36811.575 1109.4159 1109.4159 Loop time of 373.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.870 hours/ns, 2.674 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.75 | 373.75 | 373.75 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.03 Other | | 0.03079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124422 ave 124422 max 124422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124422 Ave neighs/atom = 62.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.853221529966, Press = 0.117923764907558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 141.03094 141.03094 69.961154 69.961154 275.04742 275.04742 36811.575 36811.575 1109.4159 1109.4159 50000 142.75912 142.75912 72.337539 72.337539 272.53879 272.53879 36871.236 36871.236 -1546.1404 -1546.1404 Loop time of 369.431 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.620 hours/ns, 2.707 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.29 | 369.29 | 369.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10262 | 0.10262 | 0.10262 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3860 ave 3860 max 3860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124488 ave 124488 max 124488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124488 Ave neighs/atom = 62.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.856179822723, Press = 0.232943091092937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 142.75912 142.75912 72.337539 72.337539 272.53879 272.53879 36871.236 36871.236 -1546.1404 -1546.1404 51000 142.08372 142.08372 72.666671 72.666671 268.65116 268.65116 36816.599 36816.599 1423.8364 1423.8364 Loop time of 374.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.127 hours/ns, 2.668 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.72 | 374.72 | 374.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124302 ave 124302 max 124302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124302 Ave neighs/atom = 62.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.858030093162, Press = 0.402344422279866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 142.08372 142.08372 72.666671 72.666671 268.65116 268.65116 36816.599 36816.599 1423.8364 1423.8364 52000 138.39784 138.39784 68.449268 68.449268 270.70819 270.70819 36811.061 36811.061 851.90483 851.90483 Loop time of 372.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.602 hours/ns, 2.681 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.81 | 372.81 | 372.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043126 | 0.043126 | 0.043126 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.03 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124366 ave 124366 max 124366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124366 Ave neighs/atom = 62.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.801333165387, Press = -0.950564218374307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 138.39784 138.39784 68.449268 68.449268 270.70819 270.70819 36811.061 36811.061 851.90483 851.90483 53000 141.85544 141.85544 71.63359 71.63359 271.76583 271.76583 36857.903 36857.903 -1040.6045 -1040.6045 Loop time of 373.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.652 hours/ns, 2.680 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.97 | 372.97 | 372.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.04 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124544 ave 124544 max 124544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124544 Ave neighs/atom = 62.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.788374167771, Press = 0.21660083396926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 141.85544 141.85544 71.63359 71.63359 271.76583 271.76583 36857.903 36857.903 -1040.6045 -1040.6045 54000 141.40281 141.40281 70.154817 70.154817 275.73708 275.73708 36774.734 36774.734 3171.4065 3171.4065 Loop time of 368.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.476 hours/ns, 2.711 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.78 | 368.78 | 368.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10244 | 0.10244 | 0.10244 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124290 ave 124290 max 124290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124290 Ave neighs/atom = 62.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.792195478545, Press = 0.840676063984762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 141.40281 141.40281 70.154817 70.154817 275.73708 275.73708 36774.734 36774.734 3171.4065 3171.4065 55000 145.05964 145.05964 72.212926 72.212926 281.92431 281.92431 36822.943 36822.943 1099.3741 1099.3741 Loop time of 357.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.342 hours/ns, 2.796 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.51 | 357.51 | 357.51 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023203 | 0.023203 | 0.023203 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.082786 | 0.082786 | 0.082786 | 0.0 | 0.02 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124586 ave 124586 max 124586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124586 Ave neighs/atom = 62.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.799040375095, Press = -0.466403264114084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 145.05964 145.05964 72.212926 72.212926 281.92431 281.92431 36822.943 36822.943 1099.3741 1099.3741 56000 141.20649 141.20649 73.305249 73.305249 262.78484 262.78484 36855.887 36855.887 -634.12184 -634.12184 Loop time of 342.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.171 hours/ns, 2.919 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.5 | 342.5 | 342.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023085 | 0.023085 | 0.023085 | 0.0 | 0.01 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.082899 | 0.082899 | 0.082899 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3834 ave 3834 max 3834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124434 ave 124434 max 124434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124434 Ave neighs/atom = 62.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854246586949, Press = 0.191611658028208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 141.20649 141.20649 73.305249 73.305249 262.78484 262.78484 36855.887 36855.887 -634.12184 -634.12184 57000 143.18837 143.18837 71.875548 71.875548 275.988 275.988 36845.156 36845.156 -258.48383 -258.48383 Loop time of 350.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.497 hours/ns, 2.849 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.85 | 350.85 | 350.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.082221 | 0.082221 | 0.082221 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124354 ave 124354 max 124354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124354 Ave neighs/atom = 62.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.88921130141, Press = 0.220989739569084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 143.18837 143.18837 71.875548 71.875548 275.988 275.988 36845.156 36845.156 -258.48383 -258.48383 58000 140.67506 140.67506 72.940357 72.940357 262.14031 262.14031 36832.964 36832.964 545.03389 545.03389 Loop time of 345.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.917 hours/ns, 2.896 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.14 | 345.14 | 345.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043057 | 0.043057 | 0.043057 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1026 | 0.1026 | 0.1026 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124396 ave 124396 max 124396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124396 Ave neighs/atom = 62.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.89399957794, Press = -0.0504403792721817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 140.67506 140.67506 72.940357 72.940357 262.14031 262.14031 36832.964 36832.964 545.03389 545.03389 59000 144.35578 144.35578 72.295578 72.295578 278.88045 278.88045 36821.279 36821.279 1190.1783 1190.1783 Loop time of 349.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.146 hours/ns, 2.859 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.58 | 349.58 | 349.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11537 | 0.11537 | 0.11537 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124418 ave 124418 max 124418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124418 Ave neighs/atom = 62.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.952565455986, Press = -0.511406006725209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 144.35578 144.35578 72.295578 72.295578 278.88045 278.88045 36821.279 36821.279 1190.1783 1190.1783 60000 140.82136 140.82136 71.749873 71.749873 267.3138 267.3138 36825.977 36825.977 634.78316 634.78316 Loop time of 352.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.930 hours/ns, 2.836 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.35 | 352.35 | 352.35 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.05 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124452 ave 124452 max 124452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124452 Ave neighs/atom = 62.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.961184402487, Press = 1.04508340970634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 140.82136 140.82136 71.749873 71.749873 267.3138 267.3138 36825.977 36825.977 634.78316 634.78316 61000 144.42925 144.42925 73.253868 73.253868 275.45609 275.45609 36842.279 36842.279 207.25584 207.25584 Loop time of 346.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.300 hours/ns, 2.885 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.48 | 346.48 | 346.48 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06309 | 0.06309 | 0.06309 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.03 Other | | 0.03072 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124382 ave 124382 max 124382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124382 Ave neighs/atom = 62.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.967629198091, Press = 0.377973396474137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 144.42925 144.42925 73.253868 73.253868 275.45609 275.45609 36842.279 36842.279 207.25584 207.25584 62000 141.27227 141.27227 70.845477 70.845477 272.55898 272.55898 36824.294 36824.294 638.52474 638.52474 Loop time of 346.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.354 hours/ns, 2.883 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.76 | 346.76 | 346.76 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.082396 | 0.082396 | 0.082396 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124380 ave 124380 max 124380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124380 Ave neighs/atom = 62.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 36837.4052436204 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0