# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5200000256299973*${_u_distance} variable latticeconst_converted equal 3.5200000256299973*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000002563 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2089526979 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2089526979*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2089526979 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.209 43614.209 3711.0008 3711.0008 1000 -17486.073 -17486.073 -17645.636 -17645.636 308.6855 308.6855 44104.105 44104.105 471.49983 471.49983 Loop time of 84.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.444 hours/ns, 11.849 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.146 | 84.146 | 84.146 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.1963 | 0.1963 | 0.1963 | 0.0 | 0.23 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17486.073 -17486.073 -17645.636 -17645.636 308.6855 308.6855 44104.105 44104.105 471.49983 471.49983 2000 -17496.381 -17496.381 -17646.455 -17646.455 290.32834 290.32834 44117.695 44117.695 -239.25984 -239.25984 Loop time of 91.8659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.518 hours/ns, 10.885 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.609 | 91.609 | 91.609 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058263 | 0.058263 | 0.058263 | 0.0 | 0.06 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.18041 | 0.18041 | 0.18041 | 0.0 | 0.20 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314926.0 ave 314926 max 314926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314926 Ave neighs/atom = 78.731500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.381 -17496.381 -17646.455 -17646.455 290.32834 290.32834 44117.695 44117.695 -239.25984 -239.25984 3000 -17495.143 -17495.143 -17647.408 -17647.408 294.56619 294.56619 44117.674 44117.674 -286.7167 -286.7167 Loop time of 87.1959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.221 hours/ns, 11.468 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.945 | 86.945 | 86.945 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05755 | 0.05755 | 0.05755 | 0.0 | 0.07 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.1754 | 0.1754 | 0.1754 | 0.0 | 0.20 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314598.0 ave 314598 max 314598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314598 Ave neighs/atom = 78.649500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17495.143 -17495.143 -17647.408 -17647.408 294.56619 294.56619 44117.674 44117.674 -286.7167 -286.7167 4000 -17492.655 -17492.655 -17644.871 -17644.871 294.47148 294.47148 44115.127 44115.127 111.98244 111.98244 Loop time of 87.5759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.327 hours/ns, 11.419 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.275 | 87.275 | 87.275 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07448 | 0.07448 | 0.07448 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20706 | 0.20706 | 0.20706 | 0.0 | 0.24 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314696.0 ave 314696 max 314696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314696 Ave neighs/atom = 78.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.655 -17492.655 -17644.871 -17644.871 294.47148 294.47148 44115.127 44115.127 111.98244 111.98244 5000 -17496.82 -17496.82 -17647.557 -17647.557 291.61138 291.61138 44106.293 44106.293 151.44233 151.44233 Loop time of 86.0271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.896 hours/ns, 11.624 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.816 | 85.816 | 85.816 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037535 | 0.037535 | 0.037535 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.18 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314626.0 ave 314626 max 314626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314626 Ave neighs/atom = 78.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.907387158546, Press = -379.61149556814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17496.82 -17496.82 -17647.557 -17647.557 291.61138 291.61138 44106.293 44106.293 151.44233 151.44233 6000 -17491.149 -17491.149 -17644.158 -17644.158 296.00682 296.00682 44073.019 44073.019 1902.8002 1902.8002 Loop time of 85.4347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.732 hours/ns, 11.705 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.199 | 85.199 | 85.199 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.17982 | 0.17982 | 0.17982 | 0.0 | 0.21 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314730.0 ave 314730 max 314730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314730 Ave neighs/atom = 78.682500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.71510624701, Press = -18.5402425805811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17491.149 -17491.149 -17644.158 -17644.158 296.00682 296.00682 44073.019 44073.019 1902.8002 1902.8002 7000 -17496.983 -17496.983 -17648.255 -17648.255 292.64576 292.64576 44061.773 44061.773 1932.1771 1932.1771 Loop time of 87.2434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.234 hours/ns, 11.462 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.984 | 86.984 | 86.984 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078026 | 0.078026 | 0.078026 | 0.0 | 0.09 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16277 | 0.16277 | 0.16277 | 0.0 | 0.19 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314824.0 ave 314824 max 314824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314824 Ave neighs/atom = 78.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.987451671465, Press = 15.1284203224573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17496.983 -17496.983 -17648.255 -17648.255 292.64576 292.64576 44061.773 44061.773 1932.1771 1932.1771 8000 -17492.39 -17492.39 -17645.238 -17645.238 295.69534 295.69534 44122.162 44122.162 -264.53262 -264.53262 Loop time of 87.3634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.268 hours/ns, 11.446 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.125 | 87.125 | 87.125 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038217 | 0.038217 | 0.038217 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18148 | 0.18148 | 0.18148 | 0.0 | 0.21 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314724.0 ave 314724 max 314724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314724 Ave neighs/atom = 78.681000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.105794384127, Press = 18.1236100350701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17492.39 -17492.39 -17645.238 -17645.238 295.69534 295.69534 44122.162 44122.162 -264.53262 -264.53262 9000 -17494.37 -17494.37 -17645.133 -17645.133 291.661 291.661 44136.309 44136.309 -861.13864 -861.13864 Loop time of 83.665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.240 hours/ns, 11.952 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.388 | 83.388 | 83.388 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037865 | 0.037865 | 0.037865 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.22058 | 0.22058 | 0.22058 | 0.0 | 0.26 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314644.0 ave 314644 max 314644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314644 Ave neighs/atom = 78.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.056883293955, Press = 0.694185235732642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17494.37 -17494.37 -17645.133 -17645.133 291.661 291.661 44136.309 44136.309 -861.13864 -861.13864 10000 -17497.098 -17497.098 -17646.534 -17646.534 289.09345 289.09345 44128.9 44128.9 -777.89011 -777.89011 Loop time of 88.3028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.529 hours/ns, 11.325 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.035 | 88.035 | 88.035 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.21025 | 0.21025 | 0.21025 | 0.0 | 0.24 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314614.0 ave 314614 max 314614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314614 Ave neighs/atom = 78.653500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.107245567701, Press = -1.29605829849265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17497.098 -17497.098 -17646.534 -17646.534 289.09345 289.09345 44128.9 44128.9 -777.89011 -777.89011 11000 -17492.603 -17492.603 -17644.215 -17644.215 293.30335 293.30335 44132.104 44132.104 -572.69421 -572.69421 Loop time of 82.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.008 hours/ns, 12.073 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.573 | 82.573 | 82.573 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037753 | 0.037753 | 0.037753 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17924 | 0.17924 | 0.17924 | 0.0 | 0.22 Other | | 0.03824 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314570.0 ave 314570 max 314570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314570 Ave neighs/atom = 78.642500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952473646952, Press = -6.01384433086662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17492.603 -17492.603 -17644.215 -17644.215 293.30335 293.30335 44132.104 44132.104 -572.69421 -572.69421 12000 -17499.299 -17499.299 -17648.741 -17648.741 289.10548 289.10548 44097.658 44097.658 279.26506 279.26506 Loop time of 87.3908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.275 hours/ns, 11.443 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.113 | 87.113 | 87.113 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037752 | 0.037752 | 0.037752 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2216 | 0.2216 | 0.2216 | 0.0 | 0.25 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314622.0 ave 314622 max 314622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314622 Ave neighs/atom = 78.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731241728713, Press = -8.61068938462748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17499.299 -17499.299 -17648.741 -17648.741 289.10548 289.10548 44097.658 44097.658 279.26506 279.26506 13000 -17493.993 -17493.993 -17643.8 -17643.8 289.81112 289.81112 44049.562 44049.562 2870.6521 2870.6521 Loop time of 88.7443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.651 hours/ns, 11.268 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.5 | 88.5 | 88.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18791 | 0.18791 | 0.18791 | 0.0 | 0.21 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314628.0 ave 314628 max 314628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314628 Ave neighs/atom = 78.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.640032428669, Press = -7.03592034766617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17493.993 -17493.993 -17643.8 -17643.8 289.81112 289.81112 44049.562 44049.562 2870.6521 2870.6521 14000 -17494.521 -17494.521 -17646.581 -17646.581 294.17064 294.17064 44056.936 44056.936 2261.0292 2261.0292 Loop time of 86.3687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 23.991 hours/ns, 11.578 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.101 | 86.101 | 86.101 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037608 | 0.037608 | 0.037608 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.2118 | 0.2118 | 0.2118 | 0.0 | 0.25 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314878.0 ave 314878 max 314878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314878 Ave neighs/atom = 78.719500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.625689778636, Press = 1.39821793725377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.521 -17494.521 -17646.581 -17646.581 294.17064 294.17064 44056.936 44056.936 2261.0292 2261.0292 15000 -17495.231 -17495.231 -17645.318 -17645.318 290.35362 290.35362 44098.343 44098.343 639.154 639.154 Loop time of 87.1615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.822 | 86.822 | 86.822 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05892 | 0.05892 | 0.05892 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 0.30 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314824.0 ave 314824 max 314824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314824 Ave neighs/atom = 78.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.70023142163, Press = 2.1067336691374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17495.231 -17495.231 -17645.318 -17645.318 290.35362 290.35362 44098.343 44098.343 639.154 639.154 16000 -17491.05 -17491.05 -17642.919 -17642.919 293.8003 293.8003 44125.398 44125.398 -188.13284 -188.13284 Loop time of 86.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.104 hours/ns, 11.524 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.531 | 86.531 | 86.531 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042342 | 0.042342 | 0.042342 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18383 | 0.18383 | 0.18383 | 0.0 | 0.21 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314826.0 ave 314826 max 314826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314826 Ave neighs/atom = 78.706500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.719054786508, Press = 1.76648936750937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17491.05 -17491.05 -17642.919 -17642.919 293.8003 293.8003 44125.398 44125.398 -188.13284 -188.13284 17000 -17496.713 -17496.713 -17646.982 -17646.982 290.7048 290.7048 44145.138 44145.138 -1456.176 -1456.176 Loop time of 85.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.685 hours/ns, 11.728 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.89 | 84.89 | 84.89 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057341 | 0.057341 | 0.057341 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.30076 | 0.30076 | 0.30076 | 0.0 | 0.35 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314786.0 ave 314786 max 314786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314786 Ave neighs/atom = 78.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.75245031668, Press = 0.126908556872704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17496.713 -17496.713 -17646.982 -17646.982 290.7048 290.7048 44145.138 44145.138 -1456.176 -1456.176 18000 -17489.905 -17489.905 -17641.318 -17641.318 292.91963 292.91963 44162.508 44162.508 -1466.2429 -1466.2429 Loop time of 87.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.209 hours/ns, 11.474 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.914 | 86.914 | 86.914 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037667 | 0.037667 | 0.037667 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.19 Other | | 0.03894 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314576.0 ave 314576 max 314576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314576 Ave neighs/atom = 78.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813206292807, Press = -2.59548523898001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17489.905 -17489.905 -17641.318 -17641.318 292.91963 292.91963 44162.508 44162.508 -1466.2429 -1466.2429 19000 -17495.382 -17495.382 -17645.793 -17645.793 290.97965 290.97965 44154.453 44154.453 -1716.2406 -1716.2406 Loop time of 88.9802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.717 hours/ns, 11.238 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.703 | 88.703 | 88.703 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057964 | 0.057964 | 0.057964 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.20112 | 0.20112 | 0.20112 | 0.0 | 0.23 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314622.0 ave 314622 max 314622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314622 Ave neighs/atom = 78.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.945893749096, Press = -7.65950865763658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17495.382 -17495.382 -17645.793 -17645.793 290.97965 290.97965 44154.453 44154.453 -1716.2406 -1716.2406 20000 -17488.657 -17488.657 -17643.905 -17643.905 300.33872 300.33872 44094.194 44094.194 1161.9931 1161.9931 Loop time of 86.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.968 hours/ns, 11.590 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.007 | 86.007 | 86.007 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03748 | 0.03748 | 0.03748 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.22034 | 0.22034 | 0.22034 | 0.0 | 0.26 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314576.0 ave 314576 max 314576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314576 Ave neighs/atom = 78.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048820400122, Press = -5.02552493866415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17488.657 -17488.657 -17643.905 -17643.905 300.33872 300.33872 44094.194 44094.194 1161.9931 1161.9931 21000 -17493.208 -17493.208 -17648.516 -17648.516 300.45527 300.45527 44079.237 44079.237 1231.7494 1231.7494 Loop time of 87.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.357 hours/ns, 11.404 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.422 | 87.422 | 87.422 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037938 | 0.037938 | 0.037938 | 0.0 | 0.04 Output | 0.0001321 | 0.0001321 | 0.0001321 | 0.0 | 0.00 Modify | 0.18616 | 0.18616 | 0.18616 | 0.0 | 0.21 Other | | 0.03874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314742.0 ave 314742 max 314742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314742 Ave neighs/atom = 78.685500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.019314236141, Press = -0.389934474434023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17493.208 -17493.208 -17648.516 -17648.516 300.45527 300.45527 44079.237 44079.237 1231.7494 1231.7494 22000 -17495.369 -17495.369 -17648.377 -17648.377 296.00446 296.00446 44086.788 44086.788 889.79952 889.79952 Loop time of 89.3652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.824 hours/ns, 11.190 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.093 | 89.093 | 89.093 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.06 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.19635 | 0.19635 | 0.19635 | 0.0 | 0.22 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314650.0 ave 314650 max 314650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314650 Ave neighs/atom = 78.662500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.987741757827, Press = 1.32043375768211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17495.369 -17495.369 -17648.377 -17648.377 296.00446 296.00446 44086.788 44086.788 889.79952 889.79952 23000 -17494.428 -17494.428 -17643.847 -17643.847 289.06279 289.06279 44117.908 44117.908 11.524488 11.524488 Loop time of 85.5117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.010 ns/day, 23.753 hours/ns, 11.694 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.242 | 85.242 | 85.242 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057535 | 0.057535 | 0.057535 | 0.0 | 0.07 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.19376 | 0.19376 | 0.19376 | 0.0 | 0.23 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314696.0 ave 314696 max 314696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314696 Ave neighs/atom = 78.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.990756872661, Press = 1.61860072023133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17494.428 -17494.428 -17643.847 -17643.847 289.06279 289.06279 44117.908 44117.908 11.524488 11.524488 24000 -17496.041 -17496.041 -17645.76 -17645.76 289.6415 289.6415 44163.452 44163.452 -2194.1801 -2194.1801 Loop time of 87.9088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.419 hours/ns, 11.375 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.651 | 87.651 | 87.651 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037686 | 0.037686 | 0.037686 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18122 | 0.18122 | 0.18122 | 0.0 | 0.21 Other | | 0.03933 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314586.0 ave 314586 max 314586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314586 Ave neighs/atom = 78.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.028559572378, Press = 0.303675320028732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17496.041 -17496.041 -17645.76 -17645.76 289.6415 289.6415 44163.452 44163.452 -2194.1801 -2194.1801 25000 -17494.156 -17494.156 -17645.184 -17645.184 292.17358 292.17358 44193.322 44193.322 -3321.9806 -3321.9806 Loop time of 77.9574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.655 hours/ns, 12.828 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.74 | 77.74 | 77.74 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038197 | 0.038197 | 0.038197 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.161 | 0.161 | 0.161 | 0.0 | 0.21 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314622.0 ave 314622 max 314622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314622 Ave neighs/atom = 78.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.04959230466, Press = -3.35686792525727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17494.156 -17494.156 -17645.184 -17645.184 292.17358 292.17358 44193.322 44193.322 -3321.9806 -3321.9806 26000 -17496.377 -17496.377 -17646.034 -17646.034 289.52321 289.52321 44112.136 44112.136 -15.943163 -15.943163 Loop time of 73.9017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.528 hours/ns, 13.531 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.665 | 73.665 | 73.665 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03758 | 0.03758 | 0.03758 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 0.22 Other | | 0.03849 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314366.0 ave 314366 max 314366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314366 Ave neighs/atom = 78.591500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.055906959845, Press = -2.2881030480852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17496.377 -17496.377 -17646.034 -17646.034 289.52321 289.52321 44112.136 44112.136 -15.943163 -15.943163 27000 -17491.416 -17491.416 -17645.878 -17645.878 298.81708 298.81708 44106.786 44106.786 251.2795 251.2795 Loop time of 73.4488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.402 hours/ns, 13.615 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.232 | 73.232 | 73.232 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 0.05 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.22 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314686.0 ave 314686 max 314686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314686 Ave neighs/atom = 78.671500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.088338282129, Press = -0.916143714928144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17491.416 -17491.416 -17645.878 -17645.878 298.81708 298.81708 44106.786 44106.786 251.2795 251.2795 28000 -17499.054 -17499.054 -17648.005 -17648.005 288.15642 288.15642 44080.83 44080.83 1063.8976 1063.8976 Loop time of 73.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.289 hours/ns, 13.691 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.822 | 72.822 | 72.822 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037524 | 0.037524 | 0.037524 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.22 Other | | 0.0184 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314798.0 ave 314798 max 314798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314798 Ave neighs/atom = 78.699500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042417568659, Press = -0.276656346881099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17499.054 -17499.054 -17648.005 -17648.005 288.15642 288.15642 44080.83 44080.83 1063.8976 1063.8976 29000 -17496.378 -17496.378 -17647.52 -17647.52 292.39553 292.39553 44078.991 44078.991 1328.9337 1328.9337 Loop time of 73.9499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.542 hours/ns, 13.523 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.732 | 73.732 | 73.732 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037647 | 0.037647 | 0.037647 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.22 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314746.0 ave 314746 max 314746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314746 Ave neighs/atom = 78.686500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.05943602068, Press = 1.45737959592473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17496.378 -17496.378 -17647.52 -17647.52 292.39553 292.39553 44078.991 44078.991 1328.9337 1328.9337 30000 -17489.119 -17489.119 -17643.357 -17643.357 298.38486 298.38486 44114.632 44114.632 323.94196 323.94196 Loop time of 74.6112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.725 hours/ns, 13.403 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.384 | 74.384 | 74.384 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037712 | 0.037712 | 0.037712 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1713 | 0.1713 | 0.1713 | 0.0 | 0.23 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314770.0 ave 314770 max 314770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314770 Ave neighs/atom = 78.692500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118013453413, Press = 2.79309659512455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17489.119 -17489.119 -17643.357 -17643.357 298.38486 298.38486 44114.632 44114.632 323.94196 323.94196 31000 -17495.996 -17495.996 -17647.225 -17647.225 292.56341 292.56341 44154.714 44154.714 -1819.2119 -1819.2119 Loop time of 74.418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.672 hours/ns, 13.438 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.18 | 74.18 | 74.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037493 | 0.037493 | 0.037493 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.18121 | 0.18121 | 0.18121 | 0.0 | 0.24 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314782.0 ave 314782 max 314782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314782 Ave neighs/atom = 78.695500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.163894869929, Press = 1.21368135610671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17495.996 -17495.996 -17647.225 -17647.225 292.56341 292.56341 44154.714 44154.714 -1819.2119 -1819.2119 32000 -17494.682 -17494.682 -17646.658 -17646.658 294.00786 294.00786 44159.517 44159.517 -1956.636 -1956.636 Loop time of 70.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.680 hours/ns, 14.115 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.63 | 70.63 | 70.63 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.23 Other | | 0.01837 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314560.0 ave 314560 max 314560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314560 Ave neighs/atom = 78.640000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.098108274982, Press = -0.651164446540788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17494.682 -17494.682 -17646.658 -17646.658 294.00786 294.00786 44159.517 44159.517 -1956.636 -1956.636 33000 -17495.385 -17495.385 -17646.364 -17646.364 292.07925 292.07925 44145.083 44145.083 -1406.0064 -1406.0064 Loop time of 69.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.245 hours/ns, 14.434 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.067 | 69.067 | 69.067 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037478 | 0.037478 | 0.037478 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.23 Other | | 0.01829 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314518.0 ave 314518 max 314518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314518 Ave neighs/atom = 78.629500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.105152833097, Press = -1.17410252982566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17495.385 -17495.385 -17646.364 -17646.364 292.07925 292.07925 44145.083 44145.083 -1406.0064 -1406.0064 34000 -17493.708 -17493.708 -17644.816 -17644.816 292.328 292.328 44118.139 44118.139 -114.31927 -114.31927 Loop time of 69.6331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.343 hours/ns, 14.361 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.419 | 69.419 | 69.419 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037326 | 0.037326 | 0.037326 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.23 Other | | 0.01826 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314522.0 ave 314522 max 314522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314522 Ave neighs/atom = 78.630500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110117134552, Press = -1.45539819966741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17493.708 -17493.708 -17644.816 -17644.816 292.328 292.328 44118.139 44118.139 -114.31927 -114.31927 35000 -17498.322 -17498.322 -17646.236 -17646.236 286.15119 286.15119 44081.536 44081.536 1251.2386 1251.2386 Loop time of 69.825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.396 hours/ns, 14.322 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.608 | 69.608 | 69.608 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037489 | 0.037489 | 0.037489 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.23 Other | | 0.01821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314594.0 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.102319219596, Press = -0.357493216879552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17498.322 -17498.322 -17646.236 -17646.236 286.15119 286.15119 44081.536 44081.536 1251.2386 1251.2386 36000 -17494.02 -17494.02 -17643.783 -17643.783 289.7264 289.7264 44099.893 44099.893 671.79436 671.79436 Loop time of 70.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.507 hours/ns, 14.240 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.009 | 70.009 | 70.009 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037346 | 0.037346 | 0.037346 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15989 | 0.15989 | 0.15989 | 0.0 | 0.23 Other | | 0.0182 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314812.0 ave 314812 max 314812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314812 Ave neighs/atom = 78.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44113.5760182486 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0