# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.209 43614.209 3964.1854 3964.1854 1000 -17464.31 -17464.31 -17634.847 -17634.847 329.91498 329.91498 44122.101 44122.101 1210.4118 1210.4118 Loop time of 84.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.411 hours/ns, 11.865 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 | 84.025 | 84.025 | 84.025 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037815 | 0.037815 | 0.037815 | 0.0 | 0.04 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.19758 | 0.19758 | 0.19758 | 0.0 | 0.23 Other | | 0.01842 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17464.31 -17464.31 -17634.847 -17634.847 329.91498 329.91498 44122.101 44122.101 1210.4118 1210.4118 2000 -17475.581 -17475.581 -17635.82 -17635.82 309.99216 309.99216 44136.632 44136.632 445.33298 445.33298 Loop time of 86.8104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.114 hours/ns, 11.519 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.518 | 86.518 | 86.518 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077763 | 0.077763 | 0.077763 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.23 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315130.0 ave 315130 max 315130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315130 Ave neighs/atom = 78.782500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.581 -17475.581 -17635.82 -17635.82 309.99216 309.99216 44136.632 44136.632 445.33298 445.33298 3000 -17473.986 -17473.986 -17636.798 -17636.798 314.97037 314.97037 44143.517 44143.517 82.484069 82.484069 Loop time of 86.2953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.971 hours/ns, 11.588 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.018 | 86.018 | 86.018 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037508 | 0.037508 | 0.037508 | 0.0 | 0.04 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.2209 | 0.2209 | 0.2209 | 0.0 | 0.26 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314786.0 ave 314786 max 314786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314786 Ave neighs/atom = 78.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17473.986 -17473.986 -17636.798 -17636.798 314.97037 314.97037 44143.517 44143.517 82.484069 82.484069 4000 -17471.493 -17471.493 -17635.181 -17635.181 316.66517 316.66517 44145.197 44145.197 210.80842 210.80842 Loop time of 85.8007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.834 hours/ns, 11.655 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.549 | 85.549 | 85.549 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 0.04 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.19583 | 0.19583 | 0.19583 | 0.0 | 0.23 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314826.0 ave 314826 max 314826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314826 Ave neighs/atom = 78.706500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17471.493 -17471.493 -17635.181 -17635.181 316.66517 316.66517 44145.197 44145.197 210.80842 210.80842 5000 -17475.698 -17475.698 -17636.588 -17636.588 311.25177 311.25177 44158.268 44158.268 -545.44027 -545.44027 Loop time of 86.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.100 hours/ns, 11.526 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.497 | 86.497 | 86.497 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067332 | 0.067332 | 0.067332 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.17833 | 0.17833 | 0.17833 | 0.0 | 0.21 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314688.0 ave 314688 max 314688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314688 Ave neighs/atom = 78.672000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.039343610879, Press = -731.702432531349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17475.698 -17475.698 -17636.588 -17636.588 311.25177 311.25177 44158.268 44158.268 -545.44027 -545.44027 6000 -17470.056 -17470.056 -17632.384 -17632.384 314.03534 314.03534 44186.653 44186.653 -1319.7142 -1319.7142 Loop time of 85.2071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.669 hours/ns, 11.736 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.929 | 84.929 | 84.929 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057767 | 0.057767 | 0.057767 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20158 | 0.20158 | 0.20158 | 0.0 | 0.24 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314844.0 ave 314844 max 314844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314844 Ave neighs/atom = 78.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.662382204484, Press = -81.9847462708269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17470.056 -17470.056 -17632.384 -17632.384 314.03534 314.03534 44186.653 44186.653 -1319.7142 -1319.7142 7000 -17476.355 -17476.355 -17636.979 -17636.979 310.73645 310.73645 44203.861 44203.861 -2487.2612 -2487.2612 Loop time of 85.9565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.877 hours/ns, 11.634 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.719 | 85.719 | 85.719 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18164 | 0.18164 | 0.18164 | 0.0 | 0.21 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314770.0 ave 314770 max 314770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314770 Ave neighs/atom = 78.692500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971557609799, Press = -38.7647805808795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17476.355 -17476.355 -17636.979 -17636.979 310.73645 310.73645 44203.861 44203.861 -2487.2612 -2487.2612 8000 -17469.791 -17469.791 -17632.433 -17632.433 314.64259 314.64259 44198.161 44198.161 -1728.2228 -1728.2228 Loop time of 88.3624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.545 hours/ns, 11.317 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.067 | 88.067 | 88.067 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037585 | 0.037585 | 0.037585 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.21953 | 0.21953 | 0.21953 | 0.0 | 0.25 Other | | 0.03842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314612.0 ave 314612 max 314612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314612 Ave neighs/atom = 78.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.15549055431, Press = -9.97003841583158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17469.791 -17469.791 -17632.433 -17632.433 314.64259 314.64259 44198.161 44198.161 -1728.2228 -1728.2228 9000 -17474.206 -17474.206 -17635.307 -17635.307 311.6605 311.6605 44171.995 44171.995 -962.89174 -962.89174 Loop time of 87.0234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.173 hours/ns, 11.491 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.806 | 86.806 | 86.806 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.19 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314764.0 ave 314764 max 314764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314764 Ave neighs/atom = 78.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223304426394, Press = -5.59178543775545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17474.206 -17474.206 -17635.307 -17635.307 311.6605 311.6605 44171.995 44171.995 -962.89174 -962.89174 10000 -17472.904 -17472.904 -17633.994 -17633.994 311.63893 311.63893 44156.138 44156.138 -226.31106 -226.31106 Loop time of 85.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.793 hours/ns, 11.675 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.413 | 85.413 | 85.413 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038664 | 0.038664 | 0.038664 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18461 | 0.18461 | 0.18461 | 0.0 | 0.22 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314810.0 ave 314810 max 314810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314810 Ave neighs/atom = 78.702500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.666985166804, Press = -1.06487526240213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17472.904 -17472.904 -17633.994 -17633.994 311.63893 311.63893 44156.138 44156.138 -226.31106 -226.31106 11000 -17472.815 -17472.815 -17633.284 -17633.284 310.43765 310.43765 44170.707 44170.707 -766.91427 -766.91427 Loop time of 88.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.496 hours/ns, 11.340 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.948 | 87.948 | 87.948 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037504 | 0.037504 | 0.037504 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18061 | 0.18061 | 0.18061 | 0.0 | 0.20 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314788.0 ave 314788 max 314788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314788 Ave neighs/atom = 78.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.582648464351, Press = -0.419445400061913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17472.815 -17472.815 -17633.284 -17633.284 310.43765 310.43765 44170.707 44170.707 -766.91427 -766.91427 12000 -17469.88 -17469.88 -17631.157 -17631.157 312.00062 312.00062 44181.676 44181.676 -941.67531 -941.67531 Loop time of 86.1815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.939 hours/ns, 11.603 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.912 | 85.912 | 85.912 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057742 | 0.057742 | 0.057742 | 0.0 | 0.07 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.1916 | 0.1916 | 0.1916 | 0.0 | 0.22 Other | | 0.02013 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314684.0 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.528224529833, Press = 6.85847244970386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17469.88 -17469.88 -17631.157 -17631.157 312.00062 312.00062 44181.676 44181.676 -941.67531 -941.67531 13000 -17476.701 -17476.701 -17637.178 -17637.178 310.45263 310.45263 44144.969 44144.969 -120.53646 -120.53646 Loop time of 86.5173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.033 hours/ns, 11.558 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.301 | 86.301 | 86.301 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.19 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314752.0 ave 314752 max 314752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314752 Ave neighs/atom = 78.688000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377945035436, Press = 5.74194555707643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17476.701 -17476.701 -17637.178 -17637.178 310.45263 310.45263 44144.969 44144.969 -120.53646 -120.53646 14000 -17475.671 -17475.671 -17635.747 -17635.747 309.67648 309.67648 44132.154 44132.154 539.61988 539.61988 Loop time of 89.1543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.765 hours/ns, 11.217 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.872 | 88.872 | 88.872 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037723 | 0.037723 | 0.037723 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.22578 | 0.22578 | 0.22578 | 0.0 | 0.25 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314838.0 ave 314838 max 314838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314838 Ave neighs/atom = 78.709500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37538855715, Press = 1.95703569802387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17475.671 -17475.671 -17635.747 -17635.747 309.67648 309.67648 44132.154 44132.154 539.61988 539.61988 15000 -17470.931 -17470.931 -17634.828 -17634.828 317.07117 317.07117 44126.582 44126.582 974.15817 974.15817 Loop time of 89.1315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.759 hours/ns, 11.219 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.824 | 88.824 | 88.824 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037677 | 0.037677 | 0.037677 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.23127 | 0.23127 | 0.23127 | 0.0 | 0.26 Other | | 0.03831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314808.0 ave 314808 max 314808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314808 Ave neighs/atom = 78.702000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228668110769, Press = 0.338596371852923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17470.931 -17470.931 -17634.828 -17634.828 317.07117 317.07117 44126.582 44126.582 974.15817 974.15817 16000 -17477.684 -17477.684 -17640.682 -17640.682 315.33152 315.33152 44101.173 44101.173 1347.5658 1347.5658 Loop time of 88.2032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.501 hours/ns, 11.337 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.965 | 87.965 | 87.965 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.21 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314892.0 ave 314892 max 314892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314892 Ave neighs/atom = 78.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.103474484072, Press = -0.440866826968201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17477.684 -17477.684 -17640.682 -17640.682 315.33152 315.33152 44101.173 44101.173 1347.5658 1347.5658 17000 -17471.095 -17471.095 -17633.317 -17633.317 313.83056 313.83056 44089.703 44089.703 2673.4931 2673.4931 Loop time of 87.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.372 hours/ns, 11.397 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.499 | 87.499 | 87.499 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057352 | 0.057352 | 0.057352 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.19 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314796.0 ave 314796 max 314796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314796 Ave neighs/atom = 78.699000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.972255397994, Press = -1.7225267186086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17471.095 -17471.095 -17633.317 -17633.317 313.83056 313.83056 44089.703 44089.703 2673.4931 2673.4931 18000 -17472.144 -17472.144 -17635.508 -17635.508 316.03842 316.03842 44063.186 44063.186 3576.3574 3576.3574 Loop time of 87.9876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.441 hours/ns, 11.365 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.748 | 87.748 | 87.748 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037291 | 0.037291 | 0.037291 | 0.0 | 0.04 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.21 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315038.0 ave 315038 max 315038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315038 Ave neighs/atom = 78.759500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916206035007, Press = -2.96139365643747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17472.144 -17472.144 -17635.508 -17635.508 316.03842 316.03842 44063.186 44063.186 3576.3574 3576.3574 19000 -17474.122 -17474.122 -17635.914 -17635.914 312.99719 312.99719 44109.182 44109.182 1545.5132 1545.5132 Loop time of 88.5407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.595 hours/ns, 11.294 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.303 | 88.303 | 88.303 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037631 | 0.037631 | 0.037631 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18208 | 0.18208 | 0.18208 | 0.0 | 0.21 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315114.0 ave 315114 max 315114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315114 Ave neighs/atom = 78.778500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.038743030966, Press = -3.44839787895642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17474.122 -17474.122 -17635.914 -17635.914 312.99719 312.99719 44109.182 44109.182 1545.5132 1545.5132 20000 -17472.171 -17472.171 -17635.059 -17635.059 315.11839 315.11839 44132.546 44132.546 605.71154 605.71154 Loop time of 90.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.147 hours/ns, 11.046 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.194 | 90.194 | 90.194 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087792 | 0.087792 | 0.087792 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2284 | 0.2284 | 0.2284 | 0.0 | 0.25 Other | | 0.01993 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314958.0 ave 314958 max 314958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314958 Ave neighs/atom = 78.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.072706369218, Press = -2.57465066440165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17472.171 -17472.171 -17635.059 -17635.059 315.11839 315.11839 44132.546 44132.546 605.71154 605.71154 21000 -17478.719 -17478.719 -17635.695 -17635.695 303.67976 303.67976 44121.752 44121.752 880.9063 880.9063 Loop time of 85.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.670 hours/ns, 11.735 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.998 | 84.998 | 84.998 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037193 | 0.037193 | 0.037193 | 0.0 | 0.04 Output | 5.62e-05 | 5.62e-05 | 5.62e-05 | 0.0 | 0.00 Modify | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.19 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314872.0 ave 314872 max 314872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314872 Ave neighs/atom = 78.718000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.004166172057, Press = -2.99210502047281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17478.719 -17478.719 -17635.695 -17635.695 303.67976 303.67976 44121.752 44121.752 880.9063 880.9063 22000 -17473.531 -17473.531 -17632.468 -17632.468 307.47551 307.47551 44135.996 44135.996 763.71563 763.71563 Loop time of 86.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.032 hours/ns, 11.558 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.268 | 86.268 | 86.268 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04656 | 0.04656 | 0.04656 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.19 Other | | 0.03839 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314902.0 ave 314902 max 314902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314902 Ave neighs/atom = 78.725500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.024637144885, Press = -3.43425315543512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17473.531 -17473.531 -17632.468 -17632.468 307.47551 307.47551 44135.996 44135.996 763.71563 763.71563 23000 -17468.459 -17468.459 -17632.667 -17632.667 317.67241 317.67241 44157.086 44157.086 -25.137508 -25.137508 Loop time of 87.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.348 hours/ns, 11.409 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.399 | 87.399 | 87.399 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037574 | 0.037574 | 0.037574 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.19711 | 0.19711 | 0.19711 | 0.0 | 0.22 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314916.0 ave 314916 max 314916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314916 Ave neighs/atom = 78.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.090947122154, Press = -5.05965086368588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17468.459 -17468.459 -17632.667 -17632.667 317.67241 317.67241 44157.086 44157.086 -25.137508 -25.137508 24000 -17475.226 -17475.226 -17636.99 -17636.99 312.94292 312.94292 44174.595 44174.595 -1337.4678 -1337.4678 Loop time of 85.7791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.828 hours/ns, 11.658 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.521 | 85.521 | 85.521 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037483 | 0.037483 | 0.037483 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.20203 | 0.20203 | 0.20203 | 0.0 | 0.24 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314894.0 ave 314894 max 314894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314894 Ave neighs/atom = 78.723500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.172253529966, Press = -5.63963024990134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17475.226 -17475.226 -17636.99 -17636.99 312.94292 312.94292 44174.595 44174.595 -1337.4678 -1337.4678 25000 -17474.398 -17474.398 -17634.454 -17634.454 309.63995 309.63995 44166.886 44166.886 -686.27645 -686.27645 Loop time of 75.1627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.879 hours/ns, 13.304 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.906 | 74.906 | 74.906 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037634 | 0.037634 | 0.037634 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20091 | 0.20091 | 0.20091 | 0.0 | 0.27 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314762.0 ave 314762 max 314762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314762 Ave neighs/atom = 78.690500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232606270206, Press = -2.79761376054527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17474.398 -17474.398 -17634.454 -17634.454 309.63995 309.63995 44166.886 44166.886 -686.27645 -686.27645 26000 -17471.841 -17471.841 -17633.104 -17633.104 311.97504 311.97504 44175.666 44175.666 -855.96188 -855.96188 Loop time of 75.5319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.981 hours/ns, 13.239 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.314 | 75.314 | 75.314 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03795 | 0.03795 | 0.03795 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.21 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314726.0 ave 314726 max 314726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314726 Ave neighs/atom = 78.681500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.143122887082, Press = -2.08393039452288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17471.841 -17471.841 -17633.104 -17633.104 311.97504 311.97504 44175.666 44175.666 -855.96188 -855.96188 27000 -17479.216 -17479.216 -17639.881 -17639.881 310.81769 310.81769 44166.133 44166.133 -1320.6224 -1320.6224 Loop time of 74.7277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.758 hours/ns, 13.382 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.492 | 74.492 | 74.492 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037547 | 0.037547 | 0.037547 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.17995 | 0.17995 | 0.17995 | 0.0 | 0.24 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314784.0 ave 314784 max 314784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314784 Ave neighs/atom = 78.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.09982021315, Press = -1.83065893811595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17479.216 -17479.216 -17639.881 -17639.881 310.81769 310.81769 44166.133 44166.133 -1320.6224 -1320.6224 28000 -17472.629 -17472.629 -17632.636 -17632.636 309.54505 309.54505 44194.947 44194.947 -1676.6884 -1676.6884 Loop time of 74.157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.599 hours/ns, 13.485 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.939 | 73.939 | 73.939 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037623 | 0.037623 | 0.037623 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.22 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314686.0 ave 314686 max 314686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314686 Ave neighs/atom = 78.671500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.043387005659, Press = -1.83499587186333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17472.629 -17472.629 -17632.636 -17632.636 309.54505 309.54505 44194.947 44194.947 -1676.6884 -1676.6884 29000 -17473.381 -17473.381 -17634.683 -17634.683 312.04935 312.04935 44226.818 44226.818 -3214.485 -3214.485 Loop time of 74.6765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.743 hours/ns, 13.391 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.461 | 74.461 | 74.461 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037371 | 0.037371 | 0.037371 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.21 Other | | 0.01827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314684.0 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025494240295, Press = -1.06548206354282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.381 -17473.381 -17634.683 -17634.683 312.04935 312.04935 44226.818 44226.818 -3214.485 -3214.485 30000 -17470.744 -17470.744 -17633.022 -17633.022 313.93925 313.93925 44224.368 44224.368 -2921.6088 -2921.6088 Loop time of 76.0226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.117 hours/ns, 13.154 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.785 | 75.785 | 75.785 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037613 | 0.037613 | 0.037613 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18108 | 0.18108 | 0.18108 | 0.0 | 0.24 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314662.0 ave 314662 max 314662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314662 Ave neighs/atom = 78.665500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.111249710476, Press = 0.599165772479102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17470.744 -17470.744 -17633.022 -17633.022 313.93925 313.93925 44224.368 44224.368 -2921.6088 -2921.6088 31000 -17471.151 -17471.151 -17633.393 -17633.393 313.86725 313.86725 44175.159 44175.159 -854.07256 -854.07256 Loop time of 73.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.514 | 73.514 | 73.514 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037685 | 0.037685 | 0.037685 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16507 | 0.16507 | 0.16507 | 0.0 | 0.22 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314736.0 ave 314736 max 314736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314736 Ave neighs/atom = 78.684000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 44148.4424760136 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0