# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413122951984*${_u_distance} variable latticeconst_converted equal 3.167413122951984*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16741312295198 Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0908166668 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0908166668*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0908166668 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13569.344 -13569.344 -13634.755 -13634.755 253.15 253.15 31777.091 31777.091 2198.6413 2198.6413 1000 -13503.531 -13503.531 -13567.567 -13567.567 247.82593 247.82593 31898.557 31898.557 1129.5796 1129.5796 Loop time of 236.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.740 hours/ns, 4.225 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.33 | 236.33 | 236.33 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066518 | 0.066518 | 0.066518 | 0.0 | 0.03 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.22874 | 0.22874 | 0.22874 | 0.0 | 0.10 Other | | 0.0339 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13503.531 -13503.531 -13567.567 -13567.567 247.82593 247.82593 31898.557 31898.557 1129.5796 1129.5796 2000 -13501.776 -13501.776 -13566.652 -13566.652 251.07552 251.07552 31934.446 31934.446 -1980.4697 -1980.4697 Loop time of 225.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.382 ns/day, 62.749 hours/ns, 4.427 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.65 | 225.65 | 225.65 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027907 | 0.027907 | 0.027907 | 0.0 | 0.01 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.18675 | 0.18675 | 0.18675 | 0.0 | 0.08 Other | | 0.03175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459.00 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270732.0 ave 270732 max 270732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270732 Ave neighs/atom = 135.36600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13501.776 -13501.776 -13566.652 -13566.652 251.07552 251.07552 31934.446 31934.446 -1980.4697 -1980.4697 3000 -13504.803 -13504.803 -13572.775 -13572.775 263.0612 263.0612 31952.242 31952.242 -3897.0874 -3897.0874 Loop time of 223.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.386 ns/day, 62.194 hours/ns, 4.466 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.67 | 223.67 | 223.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048191 | 0.048191 | 0.048191 | 0.0 | 0.02 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.16946 | 0.16946 | 0.16946 | 0.0 | 0.08 Other | | 0.01203 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418.00 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270318.0 ave 270318 max 270318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270318 Ave neighs/atom = 135.15900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13504.803 -13504.803 -13572.775 -13572.775 263.0612 263.0612 31952.242 31952.242 -3897.0874 -3897.0874 4000 -13501.252 -13501.252 -13567.49 -13567.49 256.34669 256.34669 31934.209 31934.209 -1795.2544 -1795.2544 Loop time of 229.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.820 hours/ns, 4.353 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.59 | 229.59 | 229.59 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027881 | 0.027881 | 0.027881 | 0.0 | 0.01 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.06 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428.00 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270674.0 ave 270674 max 270674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270674 Ave neighs/atom = 135.33700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13501.252 -13501.252 -13567.49 -13567.49 256.34669 256.34669 31934.209 31934.209 -1795.2544 -1795.2544 5000 -13504.405 -13504.405 -13566.156 -13566.156 238.9862 238.9862 31912.601 31912.601 63.511171 63.511171 Loop time of 213.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.405 ns/day, 59.284 hours/ns, 4.686 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.09 | 213.09 | 213.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067688 | 0.067688 | 0.067688 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.22724 | 0.22724 | 0.22724 | 0.0 | 0.11 Other | | 0.03181 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403.00 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270710.0 ave 270710 max 270710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270710 Ave neighs/atom = 135.35500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 248.366750943066, Press = 298.222181462753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13504.405 -13504.405 -13566.156 -13566.156 238.9862 238.9862 31912.601 31912.601 63.511171 63.511171 6000 -13503.219 -13503.219 -13569.724 -13569.724 257.38079 257.38079 31943.924 31943.924 -2489.904 -2489.904 Loop time of 192.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.454 hours/ns, 5.197 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.25 | 192.25 | 192.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047722 | 0.047722 | 0.047722 | 0.0 | 0.02 Output | 0.0001497 | 0.0001497 | 0.0001497 | 0.0 | 0.00 Modify | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.05 Other | | 0.04175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452.00 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270548.0 ave 270548 max 270548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270548 Ave neighs/atom = 135.27400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.846319663512, Press = 9.98921411659527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13503.219 -13503.219 -13569.724 -13569.724 257.38079 257.38079 31943.924 31943.924 -2489.904 -2489.904 7000 -13501.132 -13501.132 -13572.125 -13572.125 274.74828 274.74828 31950.699 31950.699 -3253.9681 -3253.9681 Loop time of 194.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.445 ns/day, 53.935 hours/ns, 5.150 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.95 | 193.95 | 193.95 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047787 | 0.047787 | 0.047787 | 0.0 | 0.02 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.08 Other | | 0.01171 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436.00 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270624.0 ave 270624 max 270624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270624 Ave neighs/atom = 135.31200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.426868241506, Press = -11.482859663722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13501.132 -13501.132 -13572.125 -13572.125 274.74828 274.74828 31950.699 31950.699 -3253.9681 -3253.9681 8000 -13503.819 -13503.819 -13568.378 -13568.378 249.84848 249.84848 31880.398 31880.398 2143.7863 2143.7863 Loop time of 181.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.476 ns/day, 50.420 hours/ns, 5.509 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.26 | 181.26 | 181.26 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062535 | 0.062535 | 0.062535 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.18218 | 0.18218 | 0.18218 | 0.0 | 0.10 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270728.0 ave 270728 max 270728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270728 Ave neighs/atom = 135.36400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.452202163892, Press = 10.5784953409644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13503.819 -13503.819 -13568.378 -13568.378 249.84848 249.84848 31880.398 31880.398 2143.7863 2143.7863 9000 -13502.04 -13502.04 -13569.85 -13569.85 262.43264 262.43264 31890.072 31890.072 1248.4189 1248.4189 Loop time of 177.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.228 hours/ns, 5.643 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.01 | 177.01 | 177.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027763 | 0.027763 | 0.027763 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.07 Other | | 0.05161 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464.00 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270676.0 ave 270676 max 270676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270676 Ave neighs/atom = 135.33800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.561019064853, Press = 12.8956704998646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13502.04 -13502.04 -13569.85 -13569.85 262.43264 262.43264 31890.072 31890.072 1248.4189 1248.4189 10000 -13502.944 -13502.944 -13575.263 -13575.263 279.87862 279.87862 31897.511 31897.511 491.58308 491.58308 Loop time of 170.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.342 hours/ns, 5.868 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.22 | 170.22 | 170.22 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068054 | 0.068054 | 0.068054 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.08 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512.00 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270768.0 ave 270768 max 270768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270768 Ave neighs/atom = 135.38400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.516566561115, Press = 10.0070438027724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13502.944 -13502.944 -13575.263 -13575.263 279.87862 279.87862 31897.511 31897.511 491.58308 491.58308 11000 -13503.74 -13503.74 -13566.676 -13566.676 243.5673 243.5673 31903.672 31903.672 411.91363 411.91363 Loop time of 164.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.827 hours/ns, 6.061 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.8 | 164.8 | 164.8 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047814 | 0.047814 | 0.047814 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.07 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461.00 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270880.0 ave 270880 max 270880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270880 Ave neighs/atom = 135.44000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.421923714033, Press = 15.3477300004657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13503.74 -13503.74 -13566.676 -13566.676 243.5673 243.5673 31903.672 31903.672 411.91363 411.91363 12000 -13505.383 -13505.383 -13566.522 -13566.522 236.61477 236.61477 31920.833 31920.833 -1043.8588 -1043.8588 Loop time of 168.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.725 hours/ns, 5.945 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.04 | 168.04 | 168.04 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028338 | 0.028338 | 0.028338 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.08 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515.00 ave 4515 max 4515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270566.0 ave 270566 max 270566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270566 Ave neighs/atom = 135.28300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.391666396222, Press = 9.60233816570803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13505.383 -13505.383 -13566.522 -13566.522 236.61477 236.61477 31920.833 31920.833 -1043.8588 -1043.8588 13000 -13501.154 -13501.154 -13566.46 -13566.46 252.7401 252.7401 31915.603 31915.603 -487.31184 -487.31184 Loop time of 164.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.573 hours/ns, 6.095 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.87 | 163.87 | 163.87 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028674 | 0.028674 | 0.028674 | 0.0 | 0.02 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.09 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508.00 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270328.0 ave 270328 max 270328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270328 Ave neighs/atom = 135.16400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.47978050135, Press = 6.61714838492868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13501.154 -13501.154 -13566.46 -13566.46 252.7401 252.7401 31915.603 31915.603 -487.31184 -487.31184 14000 -13502.741 -13502.741 -13569.549 -13569.549 258.55468 258.55468 31909.458 31909.458 -135.02116 -135.02116 Loop time of 165.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.963 hours/ns, 6.044 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.28 | 165.28 | 165.28 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02807 | 0.02807 | 0.02807 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.092435 | 0.092435 | 0.092435 | 0.0 | 0.06 Other | | 0.05968 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483.00 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270580.0 ave 270580 max 270580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270580 Ave neighs/atom = 135.29000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.502871596961, Press = -0.828795912789343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13502.741 -13502.741 -13569.549 -13569.549 258.55468 258.55468 31909.458 31909.458 -135.02116 -135.02116 15000 -13503.878 -13503.878 -13566.489 -13566.489 242.31245 242.31245 31898.33 31898.33 982.3077 982.3077 Loop time of 164.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.674 hours/ns, 6.082 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.19 | 164.19 | 164.19 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028057 | 0.028057 | 0.028057 | 0.0 | 0.02 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.17471 | 0.17471 | 0.17471 | 0.0 | 0.11 Other | | 0.03174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488.00 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270738.0 ave 270738 max 270738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270738 Ave neighs/atom = 135.36900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.578086724335, Press = 1.91503148101062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13503.878 -13503.878 -13566.489 -13566.489 242.31245 242.31245 31898.33 31898.33 982.3077 982.3077 16000 -13500.751 -13500.751 -13565.858 -13565.858 251.97237 251.97237 31912.359 31912.359 190.35503 190.35503 Loop time of 166.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.284 hours/ns, 6.002 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.45 | 166.45 | 166.45 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 0.02 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.13188 | 0.13188 | 0.13188 | 0.0 | 0.08 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509.00 ave 4509 max 4509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270488.0 ave 270488 max 270488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270488 Ave neighs/atom = 135.24400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.649268955926, Press = 2.90595622646744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13500.751 -13500.751 -13565.858 -13565.858 251.97237 251.97237 31912.359 31912.359 190.35503 190.35503 17000 -13502.906 -13502.906 -13568.222 -13568.222 252.77825 252.77825 31897.913 31897.913 875.05689 875.05689 Loop time of 159.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.540 ns/day, 44.426 hours/ns, 6.253 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.75 | 159.75 | 159.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029727 | 0.029727 | 0.029727 | 0.0 | 0.02 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.14085 | 0.14085 | 0.14085 | 0.0 | 0.09 Other | | 0.01175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436.00 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270370.0 ave 270370 max 270370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270370 Ave neighs/atom = 135.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.882337584631, Press = 7.18846995709635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13502.906 -13502.906 -13568.222 -13568.222 252.77825 252.77825 31897.913 31897.913 875.05689 875.05689 18000 -13503.941 -13503.941 -13569.374 -13569.374 253.23255 253.23255 31932.216 31932.216 -2134.6374 -2134.6374 Loop time of 156.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.491 hours/ns, 6.387 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.42 | 156.42 | 156.42 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027753 | 0.027753 | 0.027753 | 0.0 | 0.02 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.091524 | 0.091524 | 0.091524 | 0.0 | 0.06 Other | | 0.03162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270598.0 ave 270598 max 270598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270598 Ave neighs/atom = 135.29900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.825148083717, Press = 6.44144562283197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13503.941 -13503.941 -13569.374 -13569.374 253.23255 253.23255 31932.216 31932.216 -2134.6374 -2134.6374 19000 -13501.905 -13501.905 -13568.332 -13568.332 257.07863 257.07863 31952.481 31952.481 -3442.0379 -3442.0379 Loop time of 197.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 54.992 hours/ns, 5.051 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.73 | 197.73 | 197.73 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097419 | 0.097419 | 0.097419 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.07 Other | | 0.0115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436.00 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270656.0 ave 270656 max 270656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270656 Ave neighs/atom = 135.32800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.872774864642, Press = 0.187335123145178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13501.905 -13501.905 -13568.332 -13568.332 257.07863 257.07863 31952.481 31952.481 -3442.0379 -3442.0379 20000 -13504.81 -13504.81 -13569.954 -13569.954 252.11642 252.11642 31914.909 31914.909 -457.64336 -457.64336 Loop time of 208.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 57.938 hours/ns, 4.794 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.41 | 208.41 | 208.41 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027649 | 0.027649 | 0.027649 | 0.0 | 0.01 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.06 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423.00 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270440.0 ave 270440 max 270440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270440 Ave neighs/atom = 135.22000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.785032543492, Press = -0.142103013470362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13504.81 -13504.81 -13569.954 -13569.954 252.11642 252.11642 31914.909 31914.909 -457.64336 -457.64336 21000 -13503.237 -13503.237 -13566 -13566 242.89723 242.89723 31892.799 31892.799 1535.6629 1535.6629 Loop time of 208.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.815 hours/ns, 4.805 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.95 | 207.95 | 207.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067797 | 0.067797 | 0.067797 | 0.0 | 0.03 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.05 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4499.00 ave 4499 max 4499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270870.0 ave 270870 max 270870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270870 Ave neighs/atom = 135.43500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.606807692787, Press = 0.489491669035639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13503.237 -13503.237 -13566 -13566 242.89723 242.89723 31892.799 31892.799 1535.6629 1535.6629 22000 -13503.639 -13503.639 -13568.148 -13568.148 249.65703 249.65703 31878.119 31878.119 2352.592 2352.592 Loop time of 206.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.267 hours/ns, 4.851 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.91 | 205.91 | 205.91 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067522 | 0.067522 | 0.067522 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.17001 | 0.17001 | 0.17001 | 0.0 | 0.08 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466.00 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270604.0 ave 270604 max 270604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270604 Ave neighs/atom = 135.30200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.577452096091, Press = 3.47600023593382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13503.639 -13503.639 -13568.148 -13568.148 249.65703 249.65703 31878.119 31878.119 2352.592 2352.592 23000 -13502.348 -13502.348 -13568.947 -13568.947 257.74647 257.74647 31904.686 31904.686 220.1261 220.1261 Loop time of 195.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.406 hours/ns, 5.106 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.63 | 195.63 | 195.63 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0486 | 0.0486 | 0.0486 | 0.0 | 0.02 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.1753 | 0.1753 | 0.1753 | 0.0 | 0.09 Other | | 0.01327 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465.00 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270658.0 ave 270658 max 270658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270658 Ave neighs/atom = 135.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.537527003996, Press = 3.08143724113069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13502.348 -13502.348 -13568.947 -13568.947 257.74647 257.74647 31904.686 31904.686 220.1261 220.1261 24000 -13503.446 -13503.446 -13566.987 -13566.987 245.90983 245.90983 31894.238 31894.238 1510.663 1510.663 Loop time of 195.962 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.434 hours/ns, 5.103 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.79 | 195.79 | 195.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 0.01 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.06 Other | | 0.03126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418.00 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270642.0 ave 270642 max 270642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270642 Ave neighs/atom = 135.32100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.430782676918, Press = 2.12224625199728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13503.446 -13503.446 -13566.987 -13566.987 245.90983 245.90983 31894.238 31894.238 1510.663 1510.663 25000 -13503.934 -13503.934 -13570.59 -13570.59 257.96666 257.96666 31904.165 31904.165 261.47667 261.47667 Loop time of 246.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.499 hours/ns, 4.055 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.41 | 246.41 | 246.41 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048629 | 0.048629 | 0.048629 | 0.0 | 0.02 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.05 Other | | 0.0113 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270776.0 ave 270776 max 270776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270776 Ave neighs/atom = 135.38800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.469126368436, Press = 3.42410580092426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13503.934 -13503.934 -13570.59 -13570.59 257.96666 257.96666 31904.165 31904.165 261.47667 261.47667 26000 -13501.152 -13501.152 -13567.423 -13567.423 256.47571 256.47571 31930.276 31930.276 -1403.8627 -1403.8627 Loop time of 256.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.378 hours/ns, 3.892 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.69 | 256.69 | 256.69 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046969 | 0.046969 | 0.046969 | 0.0 | 0.02 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.19554 | 0.19554 | 0.19554 | 0.0 | 0.08 Other | | 0.03118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421.00 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270694.0 ave 270694 max 270694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270694 Ave neighs/atom = 135.34700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.498125293917, Press = 2.60606282739989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13501.152 -13501.152 -13567.423 -13567.423 256.47571 256.47571 31930.276 31930.276 -1403.8627 -1403.8627 27000 -13503.96 -13503.96 -13571.607 -13571.607 261.80259 261.80259 31941.171 31941.171 -2712.5659 -2712.5659 Loop time of 256.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.325 hours/ns, 3.895 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.5 | 256.5 | 256.5 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 0.01 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.23049 | 0.23049 | 0.23049 | 0.0 | 0.09 Other | | 0.0112 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422.00 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270528.0 ave 270528 max 270528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270528 Ave neighs/atom = 135.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.514640731174, Press = 0.211972493013247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13503.96 -13503.96 -13571.607 -13571.607 261.80259 261.80259 31941.171 31941.171 -2712.5659 -2712.5659 28000 -13503.513 -13503.513 -13567.888 -13567.888 249.13881 249.13881 31915.873 31915.873 -635.79383 -635.79383 Loop time of 255.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 70.952 hours/ns, 3.915 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.2 | 255.2 | 255.2 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027247 | 0.027247 | 0.027247 | 0.0 | 0.01 Output | 2.08e-05 | 2.08e-05 | 2.08e-05 | 0.0 | 0.00 Modify | 0.18445 | 0.18445 | 0.18445 | 0.0 | 0.07 Other | | 0.01129 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410.00 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270770.0 ave 270770 max 270770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270770 Ave neighs/atom = 135.38500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.546023825192, Press = -2.14399437728643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13503.513 -13503.513 -13567.888 -13567.888 249.13881 249.13881 31915.873 31915.873 -635.79383 -635.79383 29000 -13504.291 -13504.291 -13569.589 -13569.589 252.70967 252.70967 31900.247 31900.247 432.21011 432.21011 Loop time of 258.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.858 hours/ns, 3.866 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.48 | 258.48 | 258.48 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047299 | 0.047299 | 0.047299 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.06 Other | | 0.01124 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438.00 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270774.0 ave 270774 max 270774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270774 Ave neighs/atom = 135.38700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.577821881021, Press = 1.22016004773767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13504.291 -13504.291 -13569.589 -13569.589 252.70967 252.70967 31900.247 31900.247 432.21011 432.21011 30000 -13500.846 -13500.846 -13567.85 -13567.85 259.31324 259.31324 31901.248 31901.248 725.86318 725.86318 Loop time of 245.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.352 ns/day, 68.138 hours/ns, 4.077 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.06 | 245.06 | 245.06 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08805 | 0.08805 | 0.08805 | 0.0 | 0.04 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.05 Other | | 0.01527 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437.00 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270760.0 ave 270760 max 270760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270760 Ave neighs/atom = 135.38000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.555894590781, Press = 2.49100658924667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13500.846 -13500.846 -13567.85 -13567.85 259.31324 259.31324 31901.248 31901.248 725.86318 725.86318 31000 -13501.744 -13501.744 -13568.015 -13568.015 256.47523 256.47523 31899.88 31899.88 796.63076 796.63076 Loop time of 232.923 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.701 hours/ns, 4.293 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.69 | 232.69 | 232.69 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026697 | 0.026697 | 0.026697 | 0.0 | 0.01 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.08 Other | | 0.01124 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439.00 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270688.0 ave 270688 max 270688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270688 Ave neighs/atom = 135.34400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.547885722286, Press = 2.7974625931845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13501.744 -13501.744 -13568.015 -13568.015 256.47523 256.47523 31899.88 31899.88 796.63076 796.63076 32000 -13503.623 -13503.623 -13570.031 -13570.031 257.00404 257.00404 31907.248 31907.248 -34.624053 -34.624053 Loop time of 226.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.937 hours/ns, 4.414 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.35 | 226.35 | 226.35 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047264 | 0.047264 | 0.047264 | 0.0 | 0.02 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16976 | 0.16976 | 0.16976 | 0.0 | 0.07 Other | | 0.01116 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470.00 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270698.0 ave 270698 max 270698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270698 Ave neighs/atom = 135.34900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.541874425678, Press = 4.00956833262262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13503.623 -13503.623 -13570.031 -13570.031 257.00404 257.00404 31907.248 31907.248 -34.624053 -34.624053 33000 -13501.034 -13501.034 -13566.569 -13566.569 253.6238 253.6238 31965.021 31965.021 -4116.6375 -4116.6375 Loop time of 206.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.227 hours/ns, 4.854 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.82 | 205.82 | 205.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 0.01 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.07 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4394.00 ave 4394 max 4394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270794.0 ave 270794 max 270794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270794 Ave neighs/atom = 135.39700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.631038327396, Press = 2.12979280833917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13501.034 -13501.034 -13566.569 -13566.569 253.6238 253.6238 31965.021 31965.021 -4116.6375 -4116.6375 34000 -13502.152 -13502.152 -13566.841 -13566.841 250.35386 250.35386 31920.355 31920.355 -523.73388 -523.73388 Loop time of 203.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.541 hours/ns, 4.913 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.31 | 203.31 | 203.31 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 0.01 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.09 Other | | 0.03128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407.00 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270370.0 ave 270370 max 270370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270370 Ave neighs/atom = 135.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.590516900539, Press = 1.26250440965349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13502.152 -13502.152 -13566.841 -13566.841 250.35386 250.35386 31920.355 31920.355 -523.73388 -523.73388 35000 -13503.743 -13503.743 -13569.654 -13569.654 255.08062 255.08062 31916.36 31916.36 -578.75526 -578.75526 Loop time of 198.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.234 hours/ns, 5.029 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.59 | 198.59 | 198.59 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03197 | 0.03197 | 0.03197 | 0.0 | 0.02 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.20511 | 0.20511 | 0.20511 | 0.0 | 0.10 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421.00 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270594.0 ave 270594 max 270594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270594 Ave neighs/atom = 135.29700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.534963840671, Press = 1.05125359635643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13503.743 -13503.743 -13569.654 -13569.654 255.08062 255.08062 31916.36 31916.36 -578.75526 -578.75526 36000 -13501.769 -13501.769 -13567.978 -13567.978 256.23451 256.23451 31912.516 31912.516 -291.81625 -291.81625 Loop time of 188.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.459 ns/day, 52.337 hours/ns, 5.308 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.22 | 188.22 | 188.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027903 | 0.027903 | 0.027903 | 0.0 | 0.01 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.08 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463.00 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270856.0 ave 270856 max 270856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270856 Ave neighs/atom = 135.42800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.521112561344, Press = 0.942183860894211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13501.769 -13501.769 -13567.978 -13567.978 256.23451 256.23451 31912.516 31912.516 -291.81625 -291.81625 37000 -13503.266 -13503.266 -13567.923 -13567.923 250.22718 250.22718 31902.369 31902.369 537.47712 537.47712 Loop time of 191.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.450 ns/day, 53.281 hours/ns, 5.213 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.6 | 191.6 | 191.6 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026751 | 0.026751 | 0.026751 | 0.0 | 0.01 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.09 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421.00 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270650.0 ave 270650 max 270650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270650 Ave neighs/atom = 135.32500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.451135025126, Press = -0.0985577464101523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13503.266 -13503.266 -13567.923 -13567.923 250.22718 250.22718 31902.369 31902.369 537.47712 537.47712 38000 -13504.508 -13504.508 -13570.618 -13570.618 255.85199 255.85199 31880.861 31880.861 1769.4944 1769.4944 Loop time of 184.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.303 hours/ns, 5.414 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.53 | 184.53 | 184.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027306 | 0.027306 | 0.027306 | 0.0 | 0.01 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.12 | 0.12 | 0.12 | 0.0 | 0.06 Other | | 0.01135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483.00 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270600.0 ave 270600 max 270600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270600 Ave neighs/atom = 135.30000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.413298083632, Press = 0.565948953811203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13504.508 -13504.508 -13570.618 -13570.618 255.85199 255.85199 31880.861 31880.861 1769.4944 1769.4944 39000 -13501.786 -13501.786 -13568.486 -13568.486 258.13548 258.13548 31897.998 31897.998 1056.4411 1056.4411 Loop time of 188.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.458 ns/day, 52.416 hours/ns, 5.300 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.52 | 188.52 | 188.52 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057399 | 0.057399 | 0.057399 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.06 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429.00 ave 4429 max 4429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270854.0 ave 270854 max 270854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270854 Ave neighs/atom = 135.42700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390275030107, Press = 1.41441158651535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13501.786 -13501.786 -13568.486 -13568.486 258.13548 258.13548 31897.998 31897.998 1056.4411 1056.4411 40000 -13504.068 -13504.068 -13568.021 -13568.021 247.50342 247.50342 31916.345 31916.345 -515.40291 -515.40291 Loop time of 233.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.784 hours/ns, 4.288 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.01 | 233.01 | 233.01 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049449 | 0.049449 | 0.049449 | 0.0 | 0.02 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.06 Other | | 0.01157 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463.00 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270748.0 ave 270748 max 270748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270748 Ave neighs/atom = 135.37400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364514511797, Press = 1.60881075651779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13504.068 -13504.068 -13568.021 -13568.021 247.50342 247.50342 31916.345 31916.345 -515.40291 -515.40291 41000 -13501.528 -13501.528 -13567.726 -13567.726 256.19629 256.19629 31931.352 31931.352 -1413.3713 -1413.3713 Loop time of 227.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 63.066 hours/ns, 4.405 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.73 | 226.73 | 226.73 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067959 | 0.067959 | 0.067959 | 0.0 | 0.03 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.20556 | 0.20556 | 0.20556 | 0.0 | 0.09 Other | | 0.03161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433.00 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270546.0 ave 270546 max 270546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270546 Ave neighs/atom = 135.27300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.39928168055, Press = 1.33657027944003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13501.528 -13501.528 -13567.726 -13567.726 256.19629 256.19629 31931.352 31931.352 -1413.3713 -1413.3713 42000 -13504.063 -13504.063 -13570.249 -13570.249 256.14891 256.14891 31945.07 31945.07 -2892.1579 -2892.1579 Loop time of 222.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.388 ns/day, 61.846 hours/ns, 4.491 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.41 | 222.41 | 222.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027209 | 0.027209 | 0.027209 | 0.0 | 0.01 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.19284 | 0.19284 | 0.19284 | 0.0 | 0.09 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414.00 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270754.0 ave 270754 max 270754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270754 Ave neighs/atom = 135.37700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.445889043388, Press = 0.183102772620959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13504.063 -13504.063 -13570.249 -13570.249 256.14891 256.14891 31945.07 31945.07 -2892.1579 -2892.1579 43000 -13501.96 -13501.96 -13567.248 -13567.248 252.6725 252.6725 31882.385 31882.385 2232.9251 2232.9251 Loop time of 198.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.205 hours/ns, 5.032 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.49 | 198.49 | 198.49 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047592 | 0.047592 | 0.047592 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.18552 | 0.18552 | 0.18552 | 0.0 | 0.09 Other | | 0.01158 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270630.0 ave 270630 max 270630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270630 Ave neighs/atom = 135.31500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.463791020331, Press = 0.11992723814292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13501.96 -13501.96 -13567.248 -13567.248 252.6725 252.6725 31882.385 31882.385 2232.9251 2232.9251 44000 -13503.65 -13503.65 -13570.031 -13570.031 256.89969 256.89969 31874.505 31874.505 2493.2917 2493.2917 Loop time of 211.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.672 hours/ns, 4.734 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.98 | 210.98 | 210.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028196 | 0.028196 | 0.028196 | 0.0 | 0.01 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.19507 | 0.19507 | 0.19507 | 0.0 | 0.09 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495.00 ave 4495 max 4495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270780.0 ave 270780 max 270780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270780 Ave neighs/atom = 135.39000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.409031817218, Press = 1.06419151541976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13503.65 -13503.65 -13570.031 -13570.031 256.89969 256.89969 31874.505 31874.505 2493.2917 2493.2917 45000 -13501.123 -13501.123 -13568.747 -13568.747 261.71098 261.71098 31905.306 31905.306 358.44761 358.44761 Loop time of 196.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.722 hours/ns, 5.076 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.87 | 196.87 | 196.87 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027976 | 0.027976 | 0.027976 | 0.0 | 0.01 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090705 | 0.090705 | 0.090705 | 0.0 | 0.05 Other | | 0.01421 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493.00 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270940.0 ave 270940 max 270940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270940 Ave neighs/atom = 135.47000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.412951424517, Press = 1.2740411623579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13501.123 -13501.123 -13568.747 -13568.747 261.71098 261.71098 31905.306 31905.306 358.44761 358.44761 46000 -13504.233 -13504.233 -13568.516 -13568.516 248.78088 248.78088 31922.329 31922.329 -1159.4346 -1159.4346 Loop time of 200.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.670 hours/ns, 4.990 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.21 | 200.21 | 200.21 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047427 | 0.047427 | 0.047427 | 0.0 | 0.02 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.06 Other | | 0.0415 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419.00 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270796.0 ave 270796 max 270796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270796 Ave neighs/atom = 135.39800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.449675510574, Press = 0.765919524206482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13504.233 -13504.233 -13568.516 -13568.516 248.78088 248.78088 31922.329 31922.329 -1159.4346 -1159.4346 47000 -13503.38 -13503.38 -13568.819 -13568.819 253.25872 253.25872 31930.092 31930.092 -1704.909 -1704.909 Loop time of 210.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.513 hours/ns, 4.747 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.42 | 210.42 | 210.42 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039368 | 0.039368 | 0.039368 | 0.0 | 0.02 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.07 Other | | 0.03132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475.00 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270654.0 ave 270654 max 270654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270654 Ave neighs/atom = 135.32700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.471102034262, Press = 0.52608964445616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13503.38 -13503.38 -13568.819 -13568.819 253.25872 253.25872 31930.092 31930.092 -1704.909 -1704.909 48000 -13502.631 -13502.631 -13570.453 -13570.453 262.47634 262.47634 31912.61 31912.61 -443.29862 -443.29862 Loop time of 169.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.121 hours/ns, 5.895 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.45 | 169.45 | 169.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027941 | 0.027941 | 0.027941 | 0.0 | 0.02 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.12425 | 0.12425 | 0.12425 | 0.0 | 0.07 Other | | 0.0311 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409.00 ave 4409 max 4409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270562.0 ave 270562 max 270562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270562 Ave neighs/atom = 135.28100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.455974104885, Press = 0.915693003993579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13502.631 -13502.631 -13570.453 -13570.453 262.47634 262.47634 31912.61 31912.61 -443.29862 -443.29862 49000 -13504.035 -13504.035 -13571.359 -13571.359 260.55181 260.55181 31896.884 31896.884 724.00886 724.00886 Loop time of 160.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.558 hours/ns, 6.234 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.22 | 160.22 | 160.22 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047883 | 0.047883 | 0.047883 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.13003 | 0.13003 | 0.13003 | 0.0 | 0.08 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503.00 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270778.0 ave 270778 max 270778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270778 Ave neighs/atom = 135.38900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.473614844258, Press = 0.780745633236845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13504.035 -13504.035 -13571.359 -13571.359 260.55181 260.55181 31896.884 31896.884 724.00886 724.00886 50000 -13499.334 -13499.334 -13566.193 -13566.193 258.74992 258.74992 31890.605 31890.605 1874.8175 1874.8175 Loop time of 155.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.288 hours/ns, 6.417 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.68 | 155.68 | 155.68 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027674 | 0.027674 | 0.027674 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.08 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477.00 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270902.0 ave 270902 max 270902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270902 Ave neighs/atom = 135.45100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.487574805995, Press = 1.43187082761702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13499.334 -13499.334 -13566.193 -13566.193 258.74992 258.74992 31890.605 31890.605 1874.8175 1874.8175 51000 -13503.9 -13503.9 -13569.57 -13569.57 254.15133 254.15133 31913.358 31913.358 -505.50008 -505.50008 Loop time of 141.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.236 hours/ns, 7.080 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.1 | 141.1 | 141.1 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028085 | 0.028085 | 0.028085 | 0.0 | 0.02 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.08 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536.00 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270838.0 ave 270838 max 270838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270838 Ave neighs/atom = 135.41900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.506127058372, Press = 1.60787234656513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13503.9 -13503.9 -13569.57 -13569.57 254.15133 254.15133 31913.358 31913.358 -505.50008 -505.50008 52000 -13503.77 -13503.77 -13569.337 -13569.337 253.74993 253.74993 31940.879 31940.879 -2477.7797 -2477.7797 Loop time of 143.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.770 hours/ns, 6.985 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143 | 143 | 143 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047623 | 0.047623 | 0.047623 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.08 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461.00 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270676.0 ave 270676 max 270676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270676 Ave neighs/atom = 135.33800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.501666874573, Press = 1.09293847839645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13503.77 -13503.77 -13569.337 -13569.337 253.74993 253.74993 31940.879 31940.879 -2477.7797 -2477.7797 53000 -13503.819 -13503.819 -13568.297 -13568.297 249.53511 249.53511 31938.735 31938.735 -2212.824 -2212.824 Loop time of 142.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.569 hours/ns, 7.020 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.28 | 142.28 | 142.28 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047898 | 0.047898 | 0.047898 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.08 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488.00 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270602.0 ave 270602 max 270602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270602 Ave neighs/atom = 135.30100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.503454629786, Press = 0.0205427680628407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13503.819 -13503.819 -13568.297 -13568.297 249.53511 249.53511 31938.735 31938.735 -2212.824 -2212.824 54000 -13503.474 -13503.474 -13569.555 -13569.555 255.74012 255.74012 31905.933 31905.933 217.00433 217.00433 Loop time of 142.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.506 hours/ns, 7.031 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.07 | 142.07 | 142.07 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11021 | 0.11021 | 0.11021 | 0.0 | 0.08 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468.00 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538.0 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.26900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.490829770451, Press = 0.433175183658655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13503.474 -13503.474 -13569.555 -13569.555 255.74012 255.74012 31905.933 31905.933 217.00433 217.00433 55000 -13505.575 -13505.575 -13570.406 -13570.406 250.90254 250.90254 31891.055 31891.055 1138.3832 1138.3832 Loop time of 142.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.631 hours/ns, 7.009 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.52 | 142.52 | 142.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047968 | 0.047968 | 0.047968 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.093025 | 0.093025 | 0.093025 | 0.0 | 0.07 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490.00 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270832.0 ave 270832 max 270832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270832 Ave neighs/atom = 135.41600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.491090929461, Press = 0.942937593094559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13505.575 -13505.575 -13570.406 -13570.406 250.90254 250.90254 31891.055 31891.055 1138.3832 1138.3832 56000 -13500.911 -13500.911 -13567.089 -13567.089 256.11575 256.11575 31914.195 31914.195 -262.76959 -262.76959 Loop time of 145.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.343 hours/ns, 6.885 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.09 | 145.09 | 145.09 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028384 | 0.028384 | 0.028384 | 0.0 | 0.02 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.09012 | 0.09012 | 0.09012 | 0.0 | 0.06 Other | | 0.03116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493.00 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270824.0 ave 270824 max 270824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270824 Ave neighs/atom = 135.41200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.493296074021, Press = 0.745027765197704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13500.911 -13500.911 -13567.089 -13567.089 256.11575 256.11575 31914.195 31914.195 -262.76959 -262.76959 57000 -13503.692 -13503.692 -13568.929 -13568.929 252.47558 252.47558 31911.061 31911.061 -114.77204 -114.77204 Loop time of 135.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.561 hours/ns, 7.395 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.07 | 135.07 | 135.07 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027599 | 0.027599 | 0.027599 | 0.0 | 0.02 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.08 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469.00 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270612.0 ave 270612 max 270612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270612 Ave neighs/atom = 135.30600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.508443178889, Press = 0.916609129331312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13503.692 -13503.692 -13568.929 -13568.929 252.47558 252.47558 31911.061 31911.061 -114.77204 -114.77204 58000 -13500.122 -13500.122 -13567.5 -13567.5 260.76121 260.76121 31931.701 31931.701 -1438.1154 -1438.1154 Loop time of 128.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.645 hours/ns, 7.793 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.17 | 128.17 | 128.17 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028037 | 0.028037 | 0.028037 | 0.0 | 0.02 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.09 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506.00 ave 4506 max 4506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270658.0 ave 270658 max 270658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270658 Ave neighs/atom = 135.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.539995162088, Press = 0.367709059039526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13500.122 -13500.122 -13567.5 -13567.5 260.76121 260.76121 31931.701 31931.701 -1438.1154 -1438.1154 59000 -13503.193 -13503.193 -13567.753 -13567.753 249.85704 249.85704 31902.56 31902.56 507.1029 507.1029 Loop time of 130.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.380 hours/ns, 7.635 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.82 | 130.82 | 130.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029164 | 0.029164 | 0.029164 | 0.0 | 0.02 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.08 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470.00 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270530.0 ave 270530 max 270530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270530 Ave neighs/atom = 135.26500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.555514819975, Press = -0.428334780241045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13503.193 -13503.193 -13567.753 -13567.753 249.85704 249.85704 31902.56 31902.56 507.1029 507.1029 60000 -13503.93 -13503.93 -13567.922 -13567.922 247.65453 247.65453 31873.621 31873.621 2697.2396 2697.2396 Loop time of 130.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.182 hours/ns, 7.677 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.12 | 130.12 | 130.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027987 | 0.027987 | 0.027987 | 0.0 | 0.02 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.091255 | 0.091255 | 0.091255 | 0.0 | 0.07 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515.00 ave 4515 max 4515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270686.0 ave 270686 max 270686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270686 Ave neighs/atom = 135.34300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.552653952353, Press = 0.344631989396026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13503.93 -13503.93 -13567.922 -13567.922 247.65453 247.65453 31873.621 31873.621 2697.2396 2697.2396 61000 -13501.059 -13501.059 -13567.566 -13567.566 257.38943 257.38943 31882.394 31882.394 2092.8284 2092.8284 Loop time of 131.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.521 hours/ns, 7.606 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.34 | 131.34 | 131.34 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027661 | 0.027661 | 0.027661 | 0.0 | 0.02 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090985 | 0.090985 | 0.090985 | 0.0 | 0.07 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461.00 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270730.0 ave 270730 max 270730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270730 Ave neighs/atom = 135.36500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.5494602859, Press = 1.18712431293602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13501.059 -13501.059 -13567.566 -13567.566 257.38943 257.38943 31882.394 31882.394 2092.8284 2092.8284 62000 -13501.799 -13501.799 -13567.094 -13567.094 252.69819 252.69819 31907.236 31907.236 289.7908 289.7908 Loop time of 129.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.084 hours/ns, 7.698 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.77 | 129.77 | 129.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028206 | 0.028206 | 0.028206 | 0.0 | 0.02 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.090721 | 0.090721 | 0.090721 | 0.0 | 0.07 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506.00 ave 4506 max 4506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270812.0 ave 270812 max 270812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270812 Ave neighs/atom = 135.40600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.580771318865, Press = 1.07962965540435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13501.799 -13501.799 -13567.094 -13567.094 252.69819 252.69819 31907.236 31907.236 289.7908 289.7908 63000 -13502.139 -13502.139 -13567.743 -13567.743 253.89429 253.89429 31913.442 31913.442 -150.36652 -150.36652 Loop time of 133.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.074 hours/ns, 7.493 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.3 | 133.3 | 133.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067901 | 0.067901 | 0.067901 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.091377 | 0.091377 | 0.091377 | 0.0 | 0.07 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467.00 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270656.0 ave 270656 max 270656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270656 Ave neighs/atom = 135.32800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.578250029646, Press = 0.513252831580565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13502.139 -13502.139 -13567.743 -13567.743 253.89429 253.89429 31913.442 31913.442 -150.36652 -150.36652 64000 -13506.688 -13506.688 -13569.32 -13569.32 242.38937 242.38937 31895.017 31895.017 963.80848 963.80848 Loop time of 121.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.710 hours/ns, 8.240 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.23 | 121.23 | 121.23 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090332 | 0.090332 | 0.090332 | 0.0 | 0.07 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270684.0 ave 270684 max 270684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270684 Ave neighs/atom = 135.34200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.548460645316, Press = 0.540798252248712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13506.688 -13506.688 -13569.32 -13569.32 242.38937 242.38937 31895.017 31895.017 963.80848 963.80848 65000 -13503.287 -13503.287 -13568.378 -13568.378 251.9098 251.9098 31912.23 31912.23 -162.95744 -162.95744 Loop time of 119.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.313 hours/ns, 8.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.8 | 119.8 | 119.8 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 0.02 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.089727 | 0.089727 | 0.089727 | 0.0 | 0.07 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458.00 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270816.0 ave 270816 max 270816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270816 Ave neighs/atom = 135.40800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.518650755174, Press = 0.880609408084749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13503.287 -13503.287 -13568.378 -13568.378 251.9098 251.9098 31912.23 31912.23 -162.95744 -162.95744 66000 -13503.472 -13503.472 -13568.897 -13568.897 253.20321 253.20321 31927.25 31927.25 -1438.8736 -1438.8736 Loop time of 120.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.354 hours/ns, 8.328 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.95 | 119.95 | 119.95 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027551 | 0.027551 | 0.027551 | 0.0 | 0.02 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.090442 | 0.090442 | 0.090442 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270568.0 ave 270568 max 270568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270568 Ave neighs/atom = 135.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.48959067832, Press = 1.11865211182503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13503.472 -13503.472 -13568.897 -13568.897 253.20321 253.20321 31927.25 31927.25 -1438.8736 -1438.8736 67000 -13504.606 -13504.606 -13568.572 -13568.572 247.55277 247.55277 31952.321 31952.321 -3370.5714 -3370.5714 Loop time of 118.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.016 hours/ns, 8.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.73 | 118.73 | 118.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027146 | 0.027146 | 0.027146 | 0.0 | 0.02 Output | 5.96e-05 | 5.96e-05 | 5.96e-05 | 0.0 | 0.00 Modify | 0.090352 | 0.090352 | 0.090352 | 0.0 | 0.08 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399.00 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270628.0 ave 270628 max 270628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270628 Ave neighs/atom = 135.31400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.483058924615, Press = 0.335508690616623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13504.606 -13504.606 -13568.572 -13568.572 247.55277 247.55277 31952.321 31952.321 -3370.5714 -3370.5714 68000 -13503.06 -13503.06 -13567.87 -13567.87 250.82171 250.82171 31915.005 31915.005 -372.38032 -372.38032 Loop time of 119.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.203 hours/ns, 8.366 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.4 | 119.4 | 119.4 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027545 | 0.027545 | 0.027545 | 0.0 | 0.02 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.090612 | 0.090612 | 0.090612 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425.00 ave 4425 max 4425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538.0 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.26900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432885987238, Press = -0.0965980670364586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13503.06 -13503.06 -13567.87 -13567.87 250.82171 250.82171 31915.005 31915.005 -372.38032 -372.38032 69000 -13502.694 -13502.694 -13568.649 -13568.649 255.25255 255.25255 31899.543 31899.543 793.34077 793.34077 Loop time of 119.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.178 hours/ns, 8.372 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.31 | 119.31 | 119.31 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 0.02 Output | 6.34e-05 | 6.34e-05 | 6.34e-05 | 0.0 | 0.00 Modify | 0.090425 | 0.090425 | 0.090425 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270748.0 ave 270748 max 270748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270748 Ave neighs/atom = 135.37400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.401356224652, Press = 0.308547669814322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13502.694 -13502.694 -13568.649 -13568.649 255.25255 255.25255 31899.543 31899.543 793.34077 793.34077 70000 -13500.506 -13500.506 -13566.381 -13566.381 254.94448 254.94448 31893.169 31893.169 1422.4334 1422.4334 Loop time of 119.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.111 hours/ns, 8.389 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.07 | 119.07 | 119.07 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027817 | 0.027817 | 0.027817 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090531 | 0.090531 | 0.090531 | 0.0 | 0.08 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4416.00 ave 4416 max 4416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270784.0 ave 270784 max 270784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270784 Ave neighs/atom = 135.39200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.384981265486, Press = 0.356161613345005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13500.506 -13500.506 -13566.381 -13566.381 254.94448 254.94448 31893.169 31893.169 1422.4334 1422.4334 71000 -13504.179 -13504.179 -13569.196 -13569.196 251.62168 251.62168 31893.285 31893.285 1172.1454 1172.1454 Loop time of 118.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.013 hours/ns, 8.414 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.71 | 118.71 | 118.71 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032188 | 0.032188 | 0.032188 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090364 | 0.090364 | 0.090364 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488.00 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270592.0 ave 270592 max 270592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270592 Ave neighs/atom = 135.29600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.402208565089, Press = 0.759103875772843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13504.179 -13504.179 -13569.196 -13569.196 251.62168 251.62168 31893.285 31893.285 1172.1454 1172.1454 72000 -13502.456 -13502.456 -13568.293 -13568.293 254.79493 254.79493 31924.011 31924.011 -1088.777 -1088.777 Loop time of 113.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.573 hours/ns, 8.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.54 | 113.54 | 113.54 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 0.02 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088629 | 0.088629 | 0.088629 | 0.0 | 0.08 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270924.0 ave 270924 max 270924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270924 Ave neighs/atom = 135.46200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392788728556, Press = 1.06173580052573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13502.456 -13502.456 -13568.293 -13568.293 254.79493 254.79493 31924.011 31924.011 -1088.777 -1088.777 73000 -13504.049 -13504.049 -13568.267 -13568.267 248.52985 248.52985 31934.767 31934.767 -1893.2273 -1893.2273 Loop time of 114.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.697 hours/ns, 8.763 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.98 | 113.98 | 113.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027059 | 0.027059 | 0.027059 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088278 | 0.088278 | 0.088278 | 0.0 | 0.08 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412.00 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270666.0 ave 270666 max 270666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270666 Ave neighs/atom = 135.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.383269266941, Press = 0.586198191624861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13504.049 -13504.049 -13568.267 -13568.267 248.52985 248.52985 31934.767 31934.767 -1893.2273 -1893.2273 74000 -13501.371 -13501.371 -13566.436 -13566.436 251.81065 251.81065 31946.143 31946.143 -2545.0035 -2545.0035 Loop time of 114.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.712 hours/ns, 8.759 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.04 | 114.04 | 114.04 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026839 | 0.026839 | 0.026839 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.088376 | 0.088376 | 0.088376 | 0.0 | 0.08 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431.00 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270570.0 ave 270570 max 270570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270570 Ave neighs/atom = 135.28500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.391599323929, Press = -0.351058810445088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13501.371 -13501.371 -13566.436 -13566.436 251.81065 251.81065 31946.143 31946.143 -2545.0035 -2545.0035 75000 -13504.16 -13504.16 -13569.369 -13569.369 252.36804 252.36804 31884.051 31884.051 1918.9442 1918.9442 Loop time of 113.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.525 hours/ns, 8.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.36 | 113.36 | 113.36 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.08896 | 0.08896 | 0.08896 | 0.0 | 0.08 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436.00 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270398.0 ave 270398 max 270398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270398 Ave neighs/atom = 135.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390084344607, Press = -0.196767476435569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13504.16 -13504.16 -13569.369 -13569.369 252.36804 252.36804 31884.051 31884.051 1918.9442 1918.9442 76000 -13501.863 -13501.863 -13568.597 -13568.597 258.2648 258.2648 31888.633 31888.633 1553.4125 1553.4125 Loop time of 113.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.457 hours/ns, 8.830 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.12 | 113.12 | 113.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 0.02 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088011 | 0.088011 | 0.088011 | 0.0 | 0.08 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427.00 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270896.0 ave 270896 max 270896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270896 Ave neighs/atom = 135.44800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372946057386, Press = 0.692036115655738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13501.863 -13501.863 -13568.597 -13568.597 258.2648 258.2648 31888.633 31888.633 1553.4125 1553.4125 77000 -13501.003 -13501.003 -13567.204 -13567.204 256.2043 256.2043 31910.993 31910.993 72.888127 72.888127 Loop time of 113.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.432 hours/ns, 8.837 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.03 | 113.03 | 113.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027197 | 0.027197 | 0.027197 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087866 | 0.087866 | 0.087866 | 0.0 | 0.08 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448.00 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270782.0 ave 270782 max 270782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270782 Ave neighs/atom = 135.39100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.367251840828, Press = 0.967932946930359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13501.003 -13501.003 -13567.204 -13567.204 256.2043 256.2043 31910.993 31910.993 72.888127 72.888127 78000 -13503.772 -13503.772 -13569.048 -13569.048 252.62452 252.62452 31936.225 31936.225 -2118.6546 -2118.6546 Loop time of 113.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.664 hours/ns, 8.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.86 | 113.86 | 113.86 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026963 | 0.026963 | 0.026963 | 0.0 | 0.02 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.088203 | 0.088203 | 0.088203 | 0.0 | 0.08 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432.00 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270632.0 ave 270632 max 270632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270632 Ave neighs/atom = 135.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394883424931, Press = 0.577503691696316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13503.772 -13503.772 -13569.048 -13569.048 252.62452 252.62452 31936.225 31936.225 -2118.6546 -2118.6546 79000 -13501.277 -13501.277 -13568.168 -13568.168 258.87757 258.87757 31933.462 31933.462 -1706.2041 -1706.2041 Loop time of 113.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.639 hours/ns, 8.780 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.77 | 113.77 | 113.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027107 | 0.027107 | 0.027107 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088761 | 0.088761 | 0.088761 | 0.0 | 0.08 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270718.0 ave 270718 max 270718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270718 Ave neighs/atom = 135.35900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40316783778, Press = -0.0497042203802539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13501.277 -13501.277 -13568.168 -13568.168 258.87757 258.87757 31933.462 31933.462 -1706.2041 -1706.2041 80000 -13503.755 -13503.755 -13568.8 -13568.8 251.72903 251.72903 31883.684 31883.684 2014.0273 2014.0273 Loop time of 113.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.661 hours/ns, 8.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.85 | 113.85 | 113.85 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 0.02 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.088615 | 0.088615 | 0.088615 | 0.0 | 0.08 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401.00 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270638.0 ave 270638 max 270638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270638 Ave neighs/atom = 135.31900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.374278708698, Press = -0.30143772903988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13503.755 -13503.755 -13568.8 -13568.8 251.72903 251.72903 31883.684 31883.684 2014.0273 2014.0273 81000 -13503.645 -13503.645 -13569.158 -13569.158 253.54314 253.54314 31872.502 31872.502 2742.6525 2742.6525 Loop time of 113.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.658 hours/ns, 8.774 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.84 | 113.84 | 113.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088934 | 0.088934 | 0.088934 | 0.0 | 0.08 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270868.0 ave 270868 max 270868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270868 Ave neighs/atom = 135.43400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.369984882787, Press = 0.439030633902905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13503.645 -13503.645 -13569.158 -13569.158 253.54314 253.54314 31872.502 31872.502 2742.6525 2742.6525 82000 -13503.816 -13503.816 -13568.481 -13568.481 250.2598 250.2598 31899.299 31899.299 750.70738 750.70738 Loop time of 114.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.846 hours/ns, 8.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.52 | 114.52 | 114.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088503 | 0.088503 | 0.088503 | 0.0 | 0.08 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492.00 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270808.0 ave 270808 max 270808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270808 Ave neighs/atom = 135.40400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.329826535326, Press = 0.750550622271017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13503.816 -13503.816 -13568.481 -13568.481 250.2598 250.2598 31899.299 31899.299 750.70738 750.70738 83000 -13504.773 -13504.773 -13569.184 -13569.184 249.27588 249.27588 31918.557 31918.557 -825.24251 -825.24251 Loop time of 113.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.549 hours/ns, 8.805 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.45 | 113.45 | 113.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 0.02 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.088565 | 0.088565 | 0.088565 | 0.0 | 0.08 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442.00 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270746.0 ave 270746 max 270746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270746 Ave neighs/atom = 135.37300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.316353282821, Press = 0.562512750878206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13504.773 -13504.773 -13569.184 -13569.184 249.27588 249.27588 31918.557 31918.557 -825.24251 -825.24251 84000 -13503.31 -13503.31 -13568.881 -13568.881 253.76564 253.76564 31919.948 31919.948 -953.72021 -953.72021 Loop time of 113.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.493 hours/ns, 8.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.25 | 113.25 | 113.25 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 0.02 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.088069 | 0.088069 | 0.088069 | 0.0 | 0.08 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431.00 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270612.0 ave 270612 max 270612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270612 Ave neighs/atom = 135.30600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.300602316242, Press = 0.315911235743929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13503.31 -13503.31 -13568.881 -13568.881 253.76564 253.76564 31919.948 31919.948 -953.72021 -953.72021 85000 -13503.682 -13503.682 -13568.425 -13568.425 250.56368 250.56368 31904.278 31904.278 415.2425 415.2425 Loop time of 113.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.98 | 112.98 | 112.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 0.02 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.087677 | 0.087677 | 0.087677 | 0.0 | 0.08 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451.00 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270644.0 ave 270644 max 270644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270644 Ave neighs/atom = 135.32200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 31909.1315494804 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0