# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.153700065612796*${_u_distance} variable latticeconst_converted equal 4.153700065612796*1 lattice fcc ${latticeconst_converted} lattice fcc 4.1537000656128 Lattice spacing in x,y,z = 4.1537001 4.1537001 4.1537001 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.537001 41.537001 41.537001) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style kim EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 pair_coeff * * Au #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 71664.71863725 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(1*1*${_u_distance}) variable V0_metal equal 71664.71863725/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 71664.71863725*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 71664.71863725 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12001.428 -12001.428 -12132.284 -12132.284 253.15 253.15 71664.719 71664.719 1950.2589 1950.2589 1000 -11852.987 -11852.987 -11989.808 -11989.808 264.68964 264.68964 72798.305 72798.305 504.57863 504.57863 Loop time of 14.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 5.762 ns/day, 4.165 hours/ns, 66.688 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.735 | 14.735 | 14.735 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053711 | 0.053711 | 0.053711 | 0.0 | 0.36 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.18554 | 0.18554 | 0.18554 | 0.0 | 1.24 Other | | 0.02061 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11852.987 -11852.987 -11989.808 -11989.808 264.68964 264.68964 72798.305 72798.305 504.57863 504.57863 2000 -11866.976 -11866.976 -11997.335 -11997.335 252.18773 252.18773 72749.407 72749.407 395.39515 395.39515 Loop time of 16.2012 on 1 procs for 1000 steps with 4000 atoms Performance: 5.333 ns/day, 4.500 hours/ns, 61.724 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.978 | 15.978 | 15.978 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 0.31 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.95 Other | | 0.019 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567918.0 ave 567918 max 567918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567918 Ave neighs/atom = 141.97950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11866.976 -11866.976 -11997.335 -11997.335 252.18773 252.18773 72749.407 72749.407 395.39515 395.39515 3000 -11869.03 -11869.03 -11996.836 -11996.836 247.25072 247.25072 72810.582 72810.582 -889.18152 -889.18152 Loop time of 25.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.444 ns/day, 6.968 hours/ns, 39.863 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.734 | 24.734 | 24.734 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.42 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.20662 | 0.20662 | 0.20662 | 0.0 | 0.82 Other | | 0.04083 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566958.0 ave 566958 max 566958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566958 Ave neighs/atom = 141.73950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11869.03 -11869.03 -11996.836 -11996.836 247.25072 247.25072 72810.582 72810.582 -889.18152 -889.18152 4000 -11867.058 -11867.058 -11996.66 -11996.66 250.72315 250.72315 72761.525 72761.525 205.18341 205.18341 Loop time of 19.295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.827 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061412 | 0.061412 | 0.061412 | 0.0 | 0.32 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.21175 | 0.21175 | 0.21175 | 0.0 | 1.10 Other | | 0.02061 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567058.0 ave 567058 max 567058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567058 Ave neighs/atom = 141.76450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11867.058 -11867.058 -11996.66 -11996.66 250.72315 250.72315 72761.525 72761.525 205.18341 205.18341 5000 -11865.201 -11865.201 -11997.014 -11997.014 255.001 255.001 72764.5 72764.5 95.299726 95.299726 Loop time of 20.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.676 hours/ns, 48.937 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.103 | 20.103 | 20.103 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053728 | 0.053728 | 0.053728 | 0.0 | 0.26 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.2575 | 0.2575 | 0.2575 | 0.0 | 1.26 Other | | 0.02065 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567036.0 ave 567036 max 567036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567036 Ave neighs/atom = 141.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.023521543549, Press = -37.7218149958836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11865.201 -11865.201 -11997.014 -11997.014 255.001 255.001 72764.5 72764.5 95.299726 95.299726 6000 -11869.854 -11869.854 -11998.512 -11998.512 248.8973 248.8973 72752.074 72752.074 101.92384 101.92384 Loop time of 18.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.705 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.371 | 18.371 | 18.371 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054622 | 0.054622 | 0.054622 | 0.0 | 0.29 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.93 Other | | 0.02154 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566924.0 ave 566924 max 566924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566924 Ave neighs/atom = 141.73100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.031695331077, Press = -5.85932354529547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11869.854 -11869.854 -11998.512 -11998.512 248.8973 248.8973 72752.074 72752.074 101.92384 101.92384 7000 -11862.919 -11862.919 -11995.955 -11995.955 257.36713 257.36713 72716.025 72716.025 1192.9336 1192.9336 Loop time of 17.6191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.756 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.275 | 17.275 | 17.275 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073678 | 0.073678 | 0.073678 | 0.0 | 0.42 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 1.42 Other | | 0.02042 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566550.0 ave 566550 max 566550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566550 Ave neighs/atom = 141.63750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.094749341821, Press = -2.84412070957592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11862.919 -11862.919 -11995.955 -11995.955 257.36713 257.36713 72716.025 72716.025 1192.9336 1192.9336 8000 -11867.2 -11867.2 -11999.648 -11999.648 256.22951 256.22951 72844.427 72844.427 -1912.2881 -1912.2881 Loop time of 19.6334 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.934 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.354 | 19.354 | 19.354 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075853 | 0.075853 | 0.075853 | 0.0 | 0.39 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 0.93 Other | | 0.02124 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567280.0 ave 567280 max 567280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567280 Ave neighs/atom = 141.82000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.196060808779, Press = -7.2830755523357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11867.2 -11867.2 -11999.648 -11999.648 256.22951 256.22951 72844.427 72844.427 -1912.2881 -1912.2881 9000 -11868.572 -11868.572 -11997.755 -11997.755 249.91196 249.91196 72759.242 72759.242 21.917125 21.917125 Loop time of 19.4845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.412 hours/ns, 51.323 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.149 | 19.149 | 19.149 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05553 | 0.05553 | 0.05553 | 0.0 | 0.28 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.23812 | 0.23812 | 0.23812 | 0.0 | 1.22 Other | | 0.04142 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566668.0 ave 566668 max 566668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566668 Ave neighs/atom = 141.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.770830100186, Press = 1.26382047906826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11868.572 -11868.572 -11997.755 -11997.755 249.91196 249.91196 72759.242 72759.242 21.917125 21.917125 10000 -11867.676 -11867.676 -11998.902 -11998.902 253.86545 253.86545 72721.156 72721.156 699.84899 699.84899 Loop time of 19.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.372 hours/ns, 51.709 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.987 | 18.987 | 18.987 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076109 | 0.076109 | 0.076109 | 0.0 | 0.39 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.23501 | 0.23501 | 0.23501 | 0.0 | 1.22 Other | | 0.04129 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567000.0 ave 567000 max 567000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567000 Ave neighs/atom = 141.75000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.797112341063, Press = -2.6770350997311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11867.676 -11867.676 -11998.902 -11998.902 253.86545 253.86545 72721.156 72721.156 699.84899 699.84899 11000 -11868.5 -11868.5 -12000.241 -12000.241 254.8612 254.8612 72749.753 72749.753 -85.80224 -85.80224 Loop time of 18.3178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.592 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.985 | 17.985 | 17.985 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055616 | 0.055616 | 0.055616 | 0.0 | 0.30 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.23627 | 0.23627 | 0.23627 | 0.0 | 1.29 Other | | 0.04126 | | | 0.23 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566804.0 ave 566804 max 566804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566804 Ave neighs/atom = 141.70100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.60209703131, Press = -1.96214730658768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11868.5 -11868.5 -12000.241 -12000.241 254.8612 254.8612 72749.753 72749.753 -85.80224 -85.80224 12000 -11865.499 -11865.499 -11996.203 -11996.203 252.85649 252.85649 72763.52 72763.52 299.7465 299.7465 Loop time of 20.5333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.208 ns/day, 5.704 hours/ns, 48.701 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.251 | 20.251 | 20.251 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056689 | 0.056689 | 0.056689 | 0.0 | 0.28 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.99 Other | | 0.02225 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566888.0 ave 566888 max 566888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566888 Ave neighs/atom = 141.72200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.644854601223, Press = 3.1783460435623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11865.499 -11865.499 -11996.203 -11996.203 252.85649 252.85649 72763.52 72763.52 299.7465 299.7465 13000 -11865.966 -11865.966 -11999.456 -11999.456 258.24544 258.24544 72769.032 72769.032 -270.30729 -270.30729 Loop time of 18.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.249 hours/ns, 52.923 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05509 | 0.05509 | 0.05509 | 0.0 | 0.29 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.19458 | 0.19458 | 0.19458 | 0.0 | 1.03 Other | | 0.02124 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567078.0 ave 567078 max 567078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567078 Ave neighs/atom = 141.76950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.844727732913, Press = -2.06933348305011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11865.966 -11865.966 -11999.456 -11999.456 258.24544 258.24544 72769.032 72769.032 -270.30729 -270.30729 14000 -11863.71 -11863.71 -11994.948 -11994.948 253.88846 253.88846 72780.973 72780.973 72.420192 72.420192 Loop time of 18.3744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.424 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.046 | 18.046 | 18.046 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054357 | 0.054357 | 0.054357 | 0.0 | 0.30 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2337 | 0.2337 | 0.2337 | 0.0 | 1.27 Other | | 0.04061 | | | 0.22 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566670.0 ave 566670 max 566670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566670 Ave neighs/atom = 141.66750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.803033157274, Press = 1.09917422828796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11863.71 -11863.71 -11994.948 -11994.948 253.88846 253.88846 72780.973 72780.973 72.420192 72.420192 15000 -11869.367 -11869.367 -11999.376 -11999.376 251.51209 251.51209 72663.588 72663.588 1722.1723 1722.1723 Loop time of 18.8693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 52.996 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.581 | 18.581 | 18.581 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 0.29 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.19249 | 0.19249 | 0.19249 | 0.0 | 1.02 Other | | 0.04086 | | | 0.22 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567196.0 ave 567196 max 567196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567196 Ave neighs/atom = 141.79900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.885760273923, Press = -1.61052951888599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11869.367 -11869.367 -11999.376 -11999.376 251.51209 251.51209 72663.588 72663.588 1722.1723 1722.1723 16000 -11867.847 -11867.847 -11998.733 -11998.733 253.20714 253.20714 72806.417 72806.417 -976.89287 -976.89287 Loop time of 18.9974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.639 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053928 | 0.053928 | 0.053928 | 0.0 | 0.28 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.19245 | 0.19245 | 0.19245 | 0.0 | 1.01 Other | | 0.02038 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567070.0 ave 567070 max 567070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567070 Ave neighs/atom = 141.76750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.921860370864, Press = -1.92121373778568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11867.847 -11867.847 -11998.733 -11998.733 253.20714 253.20714 72806.417 72806.417 -976.89287 -976.89287 17000 -11862.94 -11862.94 -11996.411 -11996.411 258.20821 258.20821 72780.419 72780.419 -66.797869 -66.797869 Loop time of 18.1646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.046 hours/ns, 55.052 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057019 | 0.057019 | 0.057019 | 0.0 | 0.31 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.23411 | 0.23411 | 0.23411 | 0.0 | 1.29 Other | | 0.02068 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566622.0 ave 566622 max 566622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566622 Ave neighs/atom = 141.65550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.947707165004, Press = 1.13897352738872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11862.94 -11862.94 -11996.411 -11996.411 258.20821 258.20821 72780.419 72780.419 -66.797869 -66.797869 18000 -11865.452 -11865.452 -11999.18 -11999.18 258.70504 258.70504 72739.151 72739.151 288.75555 288.75555 Loop time of 19.039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.524 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.708 | 18.708 | 18.708 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054277 | 0.054277 | 0.054277 | 0.0 | 0.29 Output | 0.0041609 | 0.0041609 | 0.0041609 | 0.0 | 0.02 Modify | 0.23178 | 0.23178 | 0.23178 | 0.0 | 1.22 Other | | 0.04108 | | | 0.22 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566790.0 ave 566790 max 566790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566790 Ave neighs/atom = 141.69750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.079380549734, Press = -0.874007233628616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11865.452 -11865.452 -11999.18 -11999.18 258.70504 258.70504 72739.151 72739.151 288.75555 288.75555 19000 -11867.43 -11867.43 -11996.97 -11996.97 250.60489 250.60489 72751.533 72751.533 352.38306 352.38306 Loop time of 17.7133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.455 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.442 | 17.442 | 17.442 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058981 | 0.058981 | 0.058981 | 0.0 | 0.33 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.18668 | 0.18668 | 0.18668 | 0.0 | 1.05 Other | | 0.026 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566700.0 ave 566700 max 566700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566700 Ave neighs/atom = 141.67500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.114557461627, Press = 1.01281469012053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11867.43 -11867.43 -11996.97 -11996.97 250.60489 250.60489 72751.533 72751.533 352.38306 352.38306 20000 -11869.581 -11869.581 -11999.063 -11999.063 250.49163 250.49163 72770.625 72770.625 -343.06879 -343.06879 Loop time of 15.5111 on 1 procs for 1000 steps with 4000 atoms Performance: 5.570 ns/day, 4.309 hours/ns, 64.470 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.262 | 15.262 | 15.262 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055543 | 0.055543 | 0.055543 | 0.0 | 0.36 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.17343 | 0.17343 | 0.17343 | 0.0 | 1.12 Other | | 0.02046 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567262.0 ave 567262 max 567262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567262 Ave neighs/atom = 141.81550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.140052670585, Press = -3.73736818345138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11869.581 -11869.581 -11999.063 -11999.063 250.49163 250.49163 72770.625 72770.625 -343.06879 -343.06879 21000 -11870.557 -11870.557 -12002.096 -12002.096 254.47011 254.47011 72765.094 72765.094 -647.19663 -647.19663 Loop time of 14.769 on 1 procs for 1000 steps with 4000 atoms Performance: 5.850 ns/day, 4.102 hours/ns, 67.709 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.533 | 14.533 | 14.533 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051404 | 0.051404 | 0.051404 | 0.0 | 0.35 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.16433 | 0.16433 | 0.16433 | 0.0 | 1.11 Other | | 0.01982 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566604.0 ave 566604 max 566604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566604 Ave neighs/atom = 141.65100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.067826204598, Press = 0.797591627259442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11870.557 -11870.557 -12002.096 -12002.096 254.47011 254.47011 72765.094 72765.094 -647.19663 -647.19663 22000 -11869.833 -11869.833 -11998.696 -11998.696 249.29484 249.29484 72723.994 72723.994 586.12739 586.12739 Loop time of 14.9489 on 1 procs for 1000 steps with 4000 atoms Performance: 5.780 ns/day, 4.152 hours/ns, 66.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.71 | 14.71 | 14.71 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051968 | 0.051968 | 0.051968 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16726 | 0.16726 | 0.16726 | 0.0 | 1.12 Other | | 0.01987 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566402.0 ave 566402 max 566402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566402 Ave neighs/atom = 141.60050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.024536789841, Press = -0.610795806490755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11869.833 -11869.833 -11998.696 -11998.696 249.29484 249.29484 72723.994 72723.994 586.12739 586.12739 23000 -11867.029 -11867.029 -11997.327 -11997.327 252.07074 252.07074 72754.014 72754.014 242.88279 242.88279 Loop time of 14.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.705 | 14.705 | 14.705 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051503 | 0.051503 | 0.051503 | 0.0 | 0.34 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 1.10 Other | | 0.01964 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567360.0 ave 567360 max 567360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567360 Ave neighs/atom = 141.84000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.963830856841, Press = -0.677204960896067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11867.029 -11867.029 -11997.327 -11997.327 252.07074 252.07074 72754.014 72754.014 242.88279 242.88279 24000 -11867.963 -11867.963 -11998.939 -11998.939 253.38063 253.38063 72812.312 72812.312 -1119.7174 -1119.7174 Loop time of 14.8332 on 1 procs for 1000 steps with 4000 atoms Performance: 5.825 ns/day, 4.120 hours/ns, 67.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051694 | 0.051694 | 0.051694 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16386 | 0.16386 | 0.16386 | 0.0 | 1.10 Other | | 0.01967 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567064.0 ave 567064 max 567064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567064 Ave neighs/atom = 141.76600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.0097460225, Press = -0.841293614024404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11867.963 -11867.963 -11998.939 -11998.939 253.38063 253.38063 72812.312 72812.312 -1119.7174 -1119.7174 25000 -11863.355 -11863.355 -11995.165 -11995.165 254.99554 254.99554 72696.013 72696.013 1699.2672 1699.2672 Loop time of 14.8253 on 1 procs for 1000 steps with 4000 atoms Performance: 5.828 ns/day, 4.118 hours/ns, 67.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.591 | 14.591 | 14.591 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051252 | 0.051252 | 0.051252 | 0.0 | 0.35 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16388 | 0.16388 | 0.16388 | 0.0 | 1.11 Other | | 0.0196 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566422.0 ave 566422 max 566422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566422 Ave neighs/atom = 141.60550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.018296089546, Press = 2.29257554770948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11863.355 -11863.355 -11995.165 -11995.165 254.99554 254.99554 72696.013 72696.013 1699.2672 1699.2672 26000 -11868.899 -11868.899 -11999.294 -11999.294 252.25809 252.25809 72747.386 72747.386 112.24787 112.24787 Loop time of 16.9451 on 1 procs for 1000 steps with 4000 atoms Performance: 5.099 ns/day, 4.707 hours/ns, 59.014 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.684 | 16.684 | 16.684 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065657 | 0.065657 | 0.065657 | 0.0 | 0.39 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.17381 | 0.17381 | 0.17381 | 0.0 | 1.03 Other | | 0.02141 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567540.0 ave 567540 max 567540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567540 Ave neighs/atom = 141.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08607343191, Press = -0.936377803487162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11868.899 -11868.899 -11999.294 -11999.294 252.25809 252.25809 72747.386 72747.386 112.24787 112.24787 27000 -11866.371 -11866.371 -11996.034 -11996.034 250.84142 250.84142 72839.304 72839.304 -1226.052 -1226.052 Loop time of 16.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 59.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.418 | 16.418 | 16.418 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058498 | 0.058498 | 0.058498 | 0.0 | 0.35 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18503 | 0.18503 | 0.18503 | 0.0 | 1.11 Other | | 0.02228 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567012.0 ave 567012 max 567012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567012 Ave neighs/atom = 141.75300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.084529885259, Press = 0.872922597431533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11866.371 -11866.371 -11996.034 -11996.034 250.84142 250.84142 72839.304 72839.304 -1226.052 -1226.052 28000 -11866.09 -11866.09 -11997.312 -11997.312 253.85867 253.85867 72753.978 72753.978 287.20192 287.20192 Loop time of 14.5699 on 1 procs for 1000 steps with 4000 atoms Performance: 5.930 ns/day, 4.047 hours/ns, 68.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051124 | 0.051124 | 0.051124 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 1.10 Other | | 0.01952 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566858.0 ave 566858 max 566858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566858 Ave neighs/atom = 141.71450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.067488131477, Press = 0.778461113439653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11866.09 -11866.09 -11997.312 -11997.312 253.85867 253.85867 72753.978 72753.978 287.20192 287.20192 29000 -11868.948 -11868.948 -11999.4 -11999.4 252.36888 252.36888 72722.55 72722.55 601.57898 601.57898 Loop time of 14.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.086 | 14.086 | 14.086 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049471 | 0.049471 | 0.049471 | 0.0 | 0.35 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 1.11 Other | | 0.01883 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567070.0 ave 567070 max 567070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567070 Ave neighs/atom = 141.76750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.089825182504, Press = -0.690277719564257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11868.948 -11868.948 -11999.4 -11999.4 252.36888 252.36888 72722.55 72722.55 601.57898 601.57898 30000 -11866.787 -11866.787 -11996.687 -11996.687 251.30121 251.30121 72851.701 72851.701 -1562.784 -1562.784 Loop time of 14.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.977 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.269 | 14.269 | 14.269 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05022 | 0.05022 | 0.05022 | 0.0 | 0.35 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.15887 | 0.15887 | 0.15887 | 0.0 | 1.10 Other | | 0.01909 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566884.0 ave 566884 max 566884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566884 Ave neighs/atom = 141.72100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076248352674, Press = 1.26163382213636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11866.787 -11866.787 -11996.687 -11996.687 251.30121 251.30121 72851.701 72851.701 -1562.784 -1562.784 31000 -11864.807 -11864.807 -11994.431 -11994.431 250.76814 250.76814 72688.84 72688.84 1928.3046 1928.3046 Loop time of 15.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 5.598 ns/day, 4.288 hours/ns, 64.786 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052924 | 0.052924 | 0.052924 | 0.0 | 0.34 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 1.08 Other | | 0.02009 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566418.0 ave 566418 max 566418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566418 Ave neighs/atom = 141.60450 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 72766.2347979321 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0