# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430545687675476*${_u_distance} variable latticeconst_converted equal 5.430545687675476*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43054568767548 Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160151.280490546 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160151.280490546/(1*1*${_u_distance}) variable V0_metal equal 160151.280490546/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160151.280490546*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160151.280490546 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36551.257 -36551.257 -36854.36 -36854.36 293.15 293.15 160151.28 160151.28 2021.5147 2021.5147 1000 -36206.829 -36206.829 -36510.093 -36510.093 293.30623 293.30623 158532.94 158532.94 745.5234 745.5234 Loop time of 59.1814 on 1 procs for 1000 steps with 8000 atoms Performance: 1.460 ns/day, 16.439 hours/ns, 16.897 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 | 58.849 | 58.849 | 58.849 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038307 | 0.038307 | 0.038307 | 0.0 | 0.06 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.26663 | 0.26663 | 0.26663 | 0.0 | 0.45 Other | | 0.02706 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36206.829 -36206.829 -36510.093 -36510.093 293.30623 293.30623 158532.94 158532.94 745.5234 745.5234 2000 -36241.624 -36241.624 -36545.098 -36545.098 293.50871 293.50871 158867.34 158867.34 -105.0705 -105.0705 Loop time of 57.5486 on 1 procs for 1000 steps with 8000 atoms Performance: 1.501 ns/day, 15.986 hours/ns, 17.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.223 | 57.223 | 57.223 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037689 | 0.037689 | 0.037689 | 0.0 | 0.07 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.26115 | 0.26115 | 0.26115 | 0.0 | 0.45 Other | | 0.02642 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386876.0 ave 386876 max 386876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386876 Ave neighs/atom = 48.359500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36241.624 -36241.624 -36545.098 -36545.098 293.50871 293.50871 158867.34 158867.34 -105.0705 -105.0705 3000 -36217.122 -36217.122 -36522.45 -36522.45 295.30188 295.30188 158824.38 158824.38 -887.33786 -887.33786 Loop time of 59.6846 on 1 procs for 1000 steps with 8000 atoms Performance: 1.448 ns/day, 16.579 hours/ns, 16.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.351 | 59.351 | 59.351 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038341 | 0.038341 | 0.038341 | 0.0 | 0.06 Output | 5.66e-05 | 5.66e-05 | 5.66e-05 | 0.0 | 0.00 Modify | 0.26789 | 0.26789 | 0.26789 | 0.0 | 0.45 Other | | 0.02706 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383526.0 ave 383526 max 383526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383526 Ave neighs/atom = 47.940750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36217.122 -36217.122 -36522.45 -36522.45 295.30188 295.30188 158824.38 158824.38 -887.33786 -887.33786 4000 -36237.314 -36237.314 -36534.518 -36534.518 287.44459 287.44459 158635.12 158635.12 472.89582 472.89582 Loop time of 58.3793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.480 ns/day, 16.216 hours/ns, 17.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.051 | 58.051 | 58.051 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037927 | 0.037927 | 0.037927 | 0.0 | 0.06 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.26357 | 0.26357 | 0.26357 | 0.0 | 0.45 Other | | 0.02675 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385968.0 ave 385968 max 385968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385968 Ave neighs/atom = 48.246000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36237.314 -36237.314 -36534.518 -36534.518 287.44459 287.44459 158635.12 158635.12 472.89582 472.89582 5000 -36220.582 -36220.582 -36527.048 -36527.048 296.40219 296.40219 158783.45 158783.45 -237.04688 -237.04688 Loop time of 59.2139 on 1 procs for 1000 steps with 8000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.882 | 58.882 | 58.882 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 0.45 Other | | 0.02701 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729.00 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385226.0 ave 385226 max 385226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385226 Ave neighs/atom = 48.153250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.52058225987, Press = -13.0065913370084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36220.582 -36220.582 -36527.048 -36527.048 296.40219 296.40219 158783.45 158783.45 -237.04688 -237.04688 6000 -36233.943 -36233.943 -36536.481 -36536.481 292.60395 292.60395 158742.37 158742.37 -13.116668 -13.116668 Loop time of 58.5576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.475 ns/day, 16.266 hours/ns, 17.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.223 | 58.223 | 58.223 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.26976 | 0.26976 | 0.26976 | 0.0 | 0.46 Other | | 0.02662 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385092.0 ave 385092 max 385092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385092 Ave neighs/atom = 48.136500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176359620964, Press = -1.53079260786251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36233.943 -36233.943 -36536.481 -36536.481 292.60395 292.60395 158742.37 158742.37 -13.116668 -13.116668 7000 -36223.756 -36223.756 -36526.053 -36526.053 292.37016 292.37016 158553.38 158553.38 564.34 564.34 Loop time of 59.2121 on 1 procs for 1000 steps with 8000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.876 | 58.876 | 58.876 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038106 | 0.038106 | 0.038106 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.27129 | 0.27129 | 0.27129 | 0.0 | 0.46 Other | | 0.0268 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384994.0 ave 384994 max 384994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384994 Ave neighs/atom = 48.124250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354162509425, Press = -4.52989977902486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36223.756 -36223.756 -36526.053 -36526.053 292.37016 292.37016 158553.38 158553.38 564.34 564.34 8000 -36230.867 -36230.867 -36532.491 -36532.491 291.71987 291.71987 158830.71 158830.71 -904.97869 -904.97869 Loop time of 58.6463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.473 ns/day, 16.291 hours/ns, 17.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.311 | 58.311 | 58.311 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.27066 | 0.27066 | 0.27066 | 0.0 | 0.46 Other | | 0.02661 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386604.0 ave 386604 max 386604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386604 Ave neighs/atom = 48.325500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.166560253598, Press = -2.50033822800301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36230.867 -36230.867 -36532.491 -36532.491 291.71987 291.71987 158830.71 158830.71 -904.97869 -904.97869 9000 -36226.269 -36226.269 -36529.643 -36529.643 293.41198 293.41198 158734.23 158734.23 -325.68781 -325.68781 Loop time of 57.8801 on 1 procs for 1000 steps with 8000 atoms Performance: 1.493 ns/day, 16.078 hours/ns, 17.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.549 | 57.549 | 57.549 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.26733 | 0.26733 | 0.26733 | 0.0 | 0.46 Other | | 0.02641 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385290.0 ave 385290 max 385290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385290 Ave neighs/atom = 48.161250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282894840153, Press = -4.94416551451987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36226.269 -36226.269 -36529.643 -36529.643 293.41198 293.41198 158734.23 158734.23 -325.68781 -325.68781 10000 -36229.112 -36229.112 -36531.183 -36531.183 292.15181 292.15181 158627.39 158627.39 202.92379 202.92379 Loop time of 60.2848 on 1 procs for 1000 steps with 8000 atoms Performance: 1.433 ns/day, 16.746 hours/ns, 16.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.945 | 59.945 | 59.945 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038527 | 0.038527 | 0.038527 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.27453 | 0.27453 | 0.27453 | 0.0 | 0.46 Other | | 0.02714 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385834.0 ave 385834 max 385834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385834 Ave neighs/atom = 48.229250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158015155527, Press = -1.81140440527753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36229.112 -36229.112 -36531.183 -36531.183 292.15181 292.15181 158627.39 158627.39 202.92379 202.92379 11000 -36227.173 -36227.173 -36529.172 -36529.172 292.08234 292.08234 158666.17 158666.17 -32.984662 -32.984662 Loop time of 59.6886 on 1 procs for 1000 steps with 8000 atoms Performance: 1.448 ns/day, 16.580 hours/ns, 16.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.35 | 59.35 | 59.35 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038409 | 0.038409 | 0.038409 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.2736 | 0.2736 | 0.2736 | 0.0 | 0.46 Other | | 0.02698 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386050.0 ave 386050 max 386050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386050 Ave neighs/atom = 48.256250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264285992526, Press = 0.853835636737374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36227.173 -36227.173 -36529.172 -36529.172 292.08234 292.08234 158666.17 158666.17 -32.984662 -32.984662 12000 -36230.694 -36230.694 -36537.773 -36537.773 296.99457 296.99457 158774.75 158774.75 -353.09101 -353.09101 Loop time of 59.2363 on 1 procs for 1000 steps with 8000 atoms Performance: 1.459 ns/day, 16.455 hours/ns, 16.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.899 | 58.899 | 58.899 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.06 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27273 | 0.27273 | 0.27273 | 0.0 | 0.46 Other | | 0.02675 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386112.0 ave 386112 max 386112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386112 Ave neighs/atom = 48.264000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225104478376, Press = 1.65979977196995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36230.694 -36230.694 -36537.773 -36537.773 296.99457 296.99457 158774.75 158774.75 -353.09101 -353.09101 13000 -36223.857 -36223.857 -36526.867 -36526.867 293.05976 293.05976 158749.58 158749.58 -395.41922 -395.41922 Loop time of 58.2591 on 1 procs for 1000 steps with 8000 atoms Performance: 1.483 ns/day, 16.183 hours/ns, 17.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.926 | 57.926 | 57.926 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037931 | 0.037931 | 0.037931 | 0.0 | 0.07 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.26891 | 0.26891 | 0.26891 | 0.0 | 0.46 Other | | 0.02657 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384984.0 ave 384984 max 384984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384984 Ave neighs/atom = 48.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228879704274, Press = -0.233754574445358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36223.857 -36223.857 -36526.867 -36526.867 293.05976 293.05976 158749.58 158749.58 -395.41922 -395.41922 14000 -36239.542 -36239.542 -36537.599 -36537.599 288.27012 288.27012 158720.78 158720.78 -105.98902 -105.98902 Loop time of 58.8026 on 1 procs for 1000 steps with 8000 atoms Performance: 1.469 ns/day, 16.334 hours/ns, 17.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.466 | 58.466 | 58.466 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0382 | 0.0382 | 0.0382 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.27138 | 0.27138 | 0.27138 | 0.0 | 0.46 Other | | 0.02684 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386032.0 ave 386032 max 386032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386032 Ave neighs/atom = 48.254000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.103244819083, Press = -2.42295008398866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36239.542 -36239.542 -36537.599 -36537.599 288.27012 288.27012 158720.78 158720.78 -105.98902 -105.98902 15000 -36226.683 -36226.683 -36532.891 -36532.891 296.15253 296.15253 158666.02 158666.02 111.06455 111.06455 Loop time of 58.1668 on 1 procs for 1000 steps with 8000 atoms Performance: 1.485 ns/day, 16.157 hours/ns, 17.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.834 | 57.834 | 57.834 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.26884 | 0.26884 | 0.26884 | 0.0 | 0.46 Other | | 0.02637 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385326.0 ave 385326 max 385326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385326 Ave neighs/atom = 48.165750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.02781404771, Press = -1.52198418751564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36226.683 -36226.683 -36532.891 -36532.891 296.15253 296.15253 158666.02 158666.02 111.06455 111.06455 16000 -36235.988 -36235.988 -36531.876 -36531.876 286.17163 286.17163 158611.66 158611.66 276.20504 276.20504 Loop time of 58.034 on 1 procs for 1000 steps with 8000 atoms Performance: 1.489 ns/day, 16.121 hours/ns, 17.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.701 | 57.701 | 57.701 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037927 | 0.037927 | 0.037927 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.26827 | 0.26827 | 0.26827 | 0.0 | 0.46 Other | | 0.0265 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385772.0 ave 385772 max 385772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385772 Ave neighs/atom = 48.221500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9847624106, Press = 0.642867965866864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36235.988 -36235.988 -36531.876 -36531.876 286.17163 286.17163 158611.66 158611.66 276.20504 276.20504 17000 -36228.188 -36228.188 -36532.681 -36532.681 294.49417 294.49417 158806.67 158806.67 -627.45871 -627.45871 Loop time of 59.7542 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.415 | 59.415 | 59.415 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.27384 | 0.27384 | 0.27384 | 0.0 | 0.46 Other | | 0.02718 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386118.0 ave 386118 max 386118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386118 Ave neighs/atom = 48.264750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870142444005, Press = 0.166610849316946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36228.188 -36228.188 -36532.681 -36532.681 294.49417 294.49417 158806.67 158806.67 -627.45871 -627.45871 18000 -36233.674 -36233.674 -36535.875 -36535.875 292.27791 292.27791 158715.03 158715.03 -24.025114 -24.025114 Loop time of 58.4176 on 1 procs for 1000 steps with 8000 atoms Performance: 1.479 ns/day, 16.227 hours/ns, 17.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.083 | 58.083 | 58.083 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038058 | 0.038058 | 0.038058 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 0.46 Other | | 0.02666 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385410.0 ave 385410 max 385410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385410 Ave neighs/atom = 48.176250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873937793554, Press = -0.153111564712884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36233.674 -36233.674 -36535.875 -36535.875 292.27791 292.27791 158715.03 158715.03 -24.025114 -24.025114 19000 -36227.544 -36227.544 -36531.697 -36531.697 294.16503 294.16503 158629.19 158629.19 476.71549 476.71549 Loop time of 58.7407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.471 ns/day, 16.317 hours/ns, 17.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.405 | 58.405 | 58.405 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038014 | 0.038014 | 0.038014 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.27082 | 0.27082 | 0.27082 | 0.0 | 0.46 Other | | 0.02661 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385348.0 ave 385348 max 385348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385348 Ave neighs/atom = 48.168500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869505668553, Press = -0.817260635335561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36227.544 -36227.544 -36531.697 -36531.697 294.16503 294.16503 158629.19 158629.19 476.71549 476.71549 20000 -36232.772 -36232.772 -36533.093 -36533.093 290.4597 290.4597 158730.55 158730.55 -101.0028 -101.0028 Loop time of 58.4611 on 1 procs for 1000 steps with 8000 atoms Performance: 1.478 ns/day, 16.239 hours/ns, 17.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.127 | 58.127 | 58.127 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037994 | 0.037994 | 0.037994 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.2695 | 0.2695 | 0.2695 | 0.0 | 0.46 Other | | 0.02649 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385750.0 ave 385750 max 385750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385750 Ave neighs/atom = 48.218750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805582799218, Press = 1.20137022963255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36232.772 -36232.772 -36533.093 -36533.093 290.4597 290.4597 158730.55 158730.55 -101.0028 -101.0028 21000 -36223.658 -36223.658 -36530.138 -36530.138 296.41607 296.41607 158681.54 158681.54 -5.3345946 -5.3345946 Loop time of 58.3412 on 1 procs for 1000 steps with 8000 atoms Performance: 1.481 ns/day, 16.206 hours/ns, 17.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.006 | 58.006 | 58.006 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 0.07 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.26989 | 0.26989 | 0.26989 | 0.0 | 0.46 Other | | 0.02679 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385158.0 ave 385158 max 385158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385158 Ave neighs/atom = 48.144750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.791324084307, Press = -0.399326985312626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36223.658 -36223.658 -36530.138 -36530.138 296.41607 296.41607 158681.54 158681.54 -5.3345946 -5.3345946 22000 -36227.865 -36227.865 -36532.787 -36532.787 294.90918 294.90918 158641.4 158641.4 200.66375 200.66375 Loop time of 57.4396 on 1 procs for 1000 steps with 8000 atoms Performance: 1.504 ns/day, 15.955 hours/ns, 17.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.107 | 57.107 | 57.107 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26791 | 0.26791 | 0.26791 | 0.0 | 0.47 Other | | 0.02633 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730.00 ave 6730 max 6730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385906.0 ave 385906 max 385906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385906 Ave neighs/atom = 48.238250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815148993254, Press = -0.940939323695067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36227.865 -36227.865 -36532.787 -36532.787 294.90918 294.90918 158641.4 158641.4 200.66375 200.66375 23000 -36235.54 -36235.54 -36535.595 -36535.595 290.20154 290.20154 158557.67 158557.67 648.08248 648.08248 Loop time of 57.4001 on 1 procs for 1000 steps with 8000 atoms Performance: 1.505 ns/day, 15.944 hours/ns, 17.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.069 | 57.069 | 57.069 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037522 | 0.037522 | 0.037522 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26677 | 0.26677 | 0.26677 | 0.0 | 0.46 Other | | 0.0264 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386120.0 ave 386120 max 386120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386120 Ave neighs/atom = 48.265000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754475962802, Press = -0.187101384909857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36235.54 -36235.54 -36535.595 -36535.595 290.20154 290.20154 158557.67 158557.67 648.08248 648.08248 24000 -36225.556 -36225.556 -36531.507 -36531.507 295.90453 295.90453 158675.93 158675.93 -122.60722 -122.60722 Loop time of 54.6658 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.185 hours/ns, 18.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.346 | 54.346 | 54.346 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036405 | 0.036405 | 0.036405 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.25868 | 0.25868 | 0.25868 | 0.0 | 0.47 Other | | 0.02512 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385920.0 ave 385920 max 385920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385920 Ave neighs/atom = 48.240000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.762151742295, Press = 0.874595589238235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36225.556 -36225.556 -36531.507 -36531.507 295.90453 295.90453 158675.93 158675.93 -122.60722 -122.60722 25000 -36230.359 -36230.359 -36535.89 -36535.89 295.49901 295.49901 158794.04 158794.04 -557.51417 -557.51417 Loop time of 54.5425 on 1 procs for 1000 steps with 8000 atoms Performance: 1.584 ns/day, 15.151 hours/ns, 18.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.222 | 54.222 | 54.222 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036551 | 0.036551 | 0.036551 | 0.0 | 0.07 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.25884 | 0.25884 | 0.25884 | 0.0 | 0.47 Other | | 0.02515 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386170.0 ave 386170 max 386170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386170 Ave neighs/atom = 48.271250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793254622662, Press = -0.1596472873082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36230.359 -36230.359 -36535.89 -36535.89 295.49901 295.49901 158794.04 158794.04 -557.51417 -557.51417 26000 -36225.945 -36225.945 -36529.035 -36529.035 293.13734 293.13734 158829.74 158829.74 -552.95403 -552.95403 Loop time of 56.3709 on 1 procs for 1000 steps with 8000 atoms Performance: 1.533 ns/day, 15.659 hours/ns, 17.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.045 | 56.045 | 56.045 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03702 | 0.03702 | 0.03702 | 0.0 | 0.07 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26279 | 0.26279 | 0.26279 | 0.0 | 0.47 Other | | 0.02568 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385282.0 ave 385282 max 385282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385282 Ave neighs/atom = 48.160250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837535454798, Press = -1.96704052184682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36225.945 -36225.945 -36529.035 -36529.035 293.13734 293.13734 158829.74 158829.74 -552.95403 -552.95403 27000 -36229.42 -36229.42 -36533.009 -36533.009 293.61947 293.61947 158471.12 158471.12 981.55769 981.55769 Loop time of 53.7957 on 1 procs for 1000 steps with 8000 atoms Performance: 1.606 ns/day, 14.943 hours/ns, 18.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.479 | 53.479 | 53.479 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035773 | 0.035773 | 0.035773 | 0.0 | 0.07 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.25621 | 0.25621 | 0.25621 | 0.0 | 0.48 Other | | 0.02463 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384694.0 ave 384694 max 384694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384694 Ave neighs/atom = 48.086750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844982268766, Press = 0.295944753775084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36229.42 -36229.42 -36533.009 -36533.009 293.61947 293.61947 158471.12 158471.12 981.55769 981.55769 28000 -36224.397 -36224.397 -36525.834 -36525.834 291.53897 291.53897 158786.02 158786.02 -501.17042 -501.17042 Loop time of 53.5813 on 1 procs for 1000 steps with 8000 atoms Performance: 1.613 ns/day, 14.884 hours/ns, 18.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.266 | 53.266 | 53.266 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035811 | 0.035811 | 0.035811 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25536 | 0.25536 | 0.25536 | 0.0 | 0.48 Other | | 0.02454 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386826.0 ave 386826 max 386826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386826 Ave neighs/atom = 48.353250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862312529445, Press = 0.252116886982331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36224.397 -36224.397 -36525.834 -36525.834 291.53897 291.53897 158786.02 158786.02 -501.17042 -501.17042 29000 -36227.029 -36227.029 -36536.346 -36536.346 299.16016 299.16016 158619.67 158619.67 434.17721 434.17721 Loop time of 53.4712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.616 ns/day, 14.853 hours/ns, 18.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.155 | 53.155 | 53.155 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035811 | 0.035811 | 0.035811 | 0.0 | 0.07 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.25531 | 0.25531 | 0.25531 | 0.0 | 0.48 Other | | 0.02474 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385658.0 ave 385658 max 385658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385658 Ave neighs/atom = 48.207250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818005543142, Press = -0.93233070539523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36227.029 -36227.029 -36536.346 -36536.346 299.16016 299.16016 158619.67 158619.67 434.17721 434.17721 30000 -36231.645 -36231.645 -36532.612 -36532.612 291.08441 291.08441 158600.12 158600.12 391.79234 391.79234 Loop time of 54.5148 on 1 procs for 1000 steps with 8000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.195 | 54.195 | 54.195 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03601 | 0.03601 | 0.03601 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25826 | 0.25826 | 0.25826 | 0.0 | 0.47 Other | | 0.02531 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385692.0 ave 385692 max 385692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385692 Ave neighs/atom = 48.211500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.830800598507, Press = -0.166605868145464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36231.645 -36231.645 -36532.612 -36532.612 291.08441 291.08441 158600.12 158600.12 391.79234 391.79234 31000 -36231.126 -36231.126 -36531.466 -36531.466 290.47724 290.47724 158636.14 158636.14 83.160072 83.160072 Loop time of 54.4834 on 1 procs for 1000 steps with 8000 atoms Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.164 | 54.164 | 54.164 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03596 | 0.03596 | 0.03596 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.25797 | 0.25797 | 0.25797 | 0.0 | 0.47 Other | | 0.02496 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386430.0 ave 386430 max 386430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386430 Ave neighs/atom = 48.303750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872700011276, Press = 0.0104049395460606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36231.126 -36231.126 -36531.466 -36531.466 290.47724 290.47724 158636.14 158636.14 83.160072 83.160072 32000 -36225.739 -36225.739 -36528.447 -36528.447 292.76825 292.76825 158655.15 158655.15 -63.995033 -63.995033 Loop time of 53.9793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.601 ns/day, 14.994 hours/ns, 18.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.663 | 53.663 | 53.663 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035782 | 0.035782 | 0.035782 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.25599 | 0.25599 | 0.25599 | 0.0 | 0.47 Other | | 0.02454 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386118.0 ave 386118 max 386118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386118 Ave neighs/atom = 48.264750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881749744427, Press = -0.0594524046695551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36225.739 -36225.739 -36528.447 -36528.447 292.76825 292.76825 158655.15 158655.15 -63.995033 -63.995033 33000 -36232.649 -36232.649 -36530.497 -36530.497 288.06727 288.06727 158683.91 158683.91 -33.441482 -33.441482 Loop time of 51.8648 on 1 procs for 1000 steps with 8000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.557 | 51.557 | 51.557 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 0.48 Other | | 0.02323 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386406.0 ave 386406 max 386406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386406 Ave neighs/atom = 48.300750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903610424707, Press = -0.0411997699280849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36232.649 -36232.649 -36530.497 -36530.497 288.06727 288.06727 158683.91 158683.91 -33.441482 -33.441482 34000 -36226.204 -36226.204 -36529.916 -36529.916 293.73889 293.73889 158680.53 158680.53 -131.55459 -131.55459 Loop time of 51.9497 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.430 hours/ns, 19.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.641 | 51.641 | 51.641 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25058 | 0.25058 | 0.25058 | 0.0 | 0.48 Other | | 0.02339 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386110.0 ave 386110 max 386110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386110 Ave neighs/atom = 48.263750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904006211165, Press = 0.263823716178341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36226.204 -36226.204 -36529.916 -36529.916 293.73889 293.73889 158680.53 158680.53 -131.55459 -131.55459 35000 -36234.052 -36234.052 -36532.436 -36532.436 288.58604 288.58604 158778.27 158778.27 -138.93276 -138.93276 Loop time of 51.8782 on 1 procs for 1000 steps with 8000 atoms Performance: 1.665 ns/day, 14.411 hours/ns, 19.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.569 | 51.569 | 51.569 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 0.48 Other | | 0.02322 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6734.00 ave 6734 max 6734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386120.0 ave 386120 max 386120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386120 Ave neighs/atom = 48.265000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870545036487, Press = -0.18635334865655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36234.052 -36234.052 -36532.436 -36532.436 288.58604 288.58604 158778.27 158778.27 -138.93276 -138.93276 36000 -36227.136 -36227.136 -36532.846 -36532.846 295.67225 295.67225 158661.45 158661.45 191.22447 191.22447 Loop time of 51.9582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.65 | 51.65 | 51.65 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25052 | 0.25052 | 0.25052 | 0.0 | 0.48 Other | | 0.02313 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384702.0 ave 384702 max 384702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384702 Ave neighs/atom = 48.087750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884587491465, Press = 0.242576153196652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36227.136 -36227.136 -36532.846 -36532.846 295.67225 295.67225 158661.45 158661.45 191.22447 191.22447 37000 -36230.641 -36230.641 -36527.484 -36527.484 287.09479 287.09479 158676.24 158676.24 -56.638392 -56.638392 Loop time of 51.2613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.685 ns/day, 14.239 hours/ns, 19.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.955 | 50.955 | 50.955 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24903 | 0.24903 | 0.24903 | 0.0 | 0.49 Other | | 0.02248 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385420.0 ave 385420 max 385420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385420 Ave neighs/atom = 48.177500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879337162373, Press = 0.255210138360011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36230.641 -36230.641 -36527.484 -36527.484 287.09479 287.09479 158676.24 158676.24 -56.638392 -56.638392 38000 -36230.445 -36230.445 -36531.242 -36531.242 290.91979 290.91979 158706.04 158706.04 -32.32814 -32.32814 Loop time of 51.1955 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.891 | 50.891 | 50.891 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034574 | 0.034574 | 0.034574 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24817 | 0.24817 | 0.24817 | 0.0 | 0.48 Other | | 0.0222 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385688.0 ave 385688 max 385688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385688 Ave neighs/atom = 48.211000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905264506421, Press = -0.0521762170265336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36230.445 -36230.445 -36531.242 -36531.242 290.91979 290.91979 158706.04 158706.04 -32.32814 -32.32814 39000 -36225.728 -36225.728 -36529.375 -36529.375 293.67611 293.67611 158762.03 158762.03 -297.27488 -297.27488 Loop time of 51.1431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.206 hours/ns, 19.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.838 | 50.838 | 50.838 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034746 | 0.034746 | 0.034746 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.24849 | 0.24849 | 0.24849 | 0.0 | 0.49 Other | | 0.02233 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385328.0 ave 385328 max 385328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385328 Ave neighs/atom = 48.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912610699658, Press = -0.045721086793439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36225.728 -36225.728 -36529.375 -36529.375 293.67611 293.67611 158762.03 158762.03 -297.27488 -297.27488 40000 -36232.245 -36232.245 -36535.108 -36535.108 292.91752 292.91752 158757.93 158757.93 14.904707 14.904707 Loop time of 51.1842 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.218 hours/ns, 19.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.879 | 50.879 | 50.879 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034619 | 0.034619 | 0.034619 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.48 Other | | 0.02222 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385262.0 ave 385262 max 385262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385262 Ave neighs/atom = 48.157750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914961228392, Press = 0.589335386408876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36232.245 -36232.245 -36535.108 -36535.108 292.91752 292.91752 158757.93 158757.93 14.904707 14.904707 41000 -36224.714 -36224.714 -36532.809 -36532.809 297.9778 297.9778 158716.17 158716.17 159.72586 159.72586 Loop time of 51.1303 on 1 procs for 1000 steps with 8000 atoms Performance: 1.690 ns/day, 14.203 hours/ns, 19.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.826 | 50.826 | 50.826 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034525 | 0.034525 | 0.034525 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 0.49 Other | | 0.0221 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384846.0 ave 384846 max 384846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384846 Ave neighs/atom = 48.105750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888318423634, Press = -0.281027200867615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36224.714 -36224.714 -36532.809 -36532.809 297.9778 297.9778 158716.17 158716.17 159.72586 159.72586 42000 -36230.832 -36230.832 -36533.652 -36533.652 292.87612 292.87612 158781.39 158781.39 -360.09171 -360.09171 Loop time of 51.1565 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.210 hours/ns, 19.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.852 | 50.852 | 50.852 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.48 Other | | 0.02205 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384796.0 ave 384796 max 384796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384796 Ave neighs/atom = 48.099500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.896143674518, Press = -0.433225595386999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36230.832 -36230.832 -36533.652 -36533.652 292.87612 292.87612 158781.39 158781.39 -360.09171 -360.09171 43000 -36228.309 -36228.309 -36533.866 -36533.866 295.52351 295.52351 158519.52 158519.52 861.64394 861.64394 Loop time of 51.1835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.218 hours/ns, 19.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.879 | 50.879 | 50.879 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03459 | 0.03459 | 0.03459 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 0.48 Other | | 0.02202 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384910.0 ave 384910 max 384910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384910 Ave neighs/atom = 48.113750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.934443430361, Press = 0.16182680610672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36228.309 -36228.309 -36533.866 -36533.866 295.52351 295.52351 158519.52 158519.52 861.64394 861.64394 44000 -36231.796 -36231.796 -36536.504 -36536.504 294.7024 294.7024 158634.9 158634.9 530.70531 530.70531 Loop time of 51.1775 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.873 | 50.873 | 50.873 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03456 | 0.03456 | 0.03456 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.248 | 0.248 | 0.248 | 0.0 | 0.48 Other | | 0.02219 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386230.0 ave 386230 max 386230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386230 Ave neighs/atom = 48.278750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957145140817, Press = 0.671448945031984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36231.796 -36231.796 -36536.504 -36536.504 294.7024 294.7024 158634.9 158634.9 530.70531 530.70531 45000 -36225.824 -36225.824 -36532.483 -36532.483 296.5894 296.5894 158774.63 158774.63 -287.55531 -287.55531 Loop time of 51.1608 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.211 hours/ns, 19.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.856 | 50.856 | 50.856 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034639 | 0.034639 | 0.034639 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24764 | 0.24764 | 0.24764 | 0.0 | 0.48 Other | | 0.02212 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385392.0 ave 385392 max 385392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385392 Ave neighs/atom = 48.174000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953247760877, Press = -0.205011766062849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36225.824 -36225.824 -36532.483 -36532.483 296.5894 296.5894 158774.63 158774.63 -287.55531 -287.55531 46000 -36229.914 -36229.914 -36537.531 -36537.531 297.51566 297.51566 158661.83 158661.83 202.23364 202.23364 Loop time of 51.1968 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.892 | 50.892 | 50.892 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034531 | 0.034531 | 0.034531 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.24851 | 0.24851 | 0.24851 | 0.0 | 0.49 Other | | 0.02211 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384978.0 ave 384978 max 384978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384978 Ave neighs/atom = 48.122250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924770606721, Press = -0.141586522955247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36229.914 -36229.914 -36537.531 -36537.531 297.51566 297.51566 158661.83 158661.83 202.23364 202.23364 47000 -36226.906 -36226.906 -36529.024 -36529.024 292.19799 292.19799 158703.12 158703.12 -20.059897 -20.059897 Loop time of 51.1749 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.215 hours/ns, 19.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.87 | 50.87 | 50.87 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24814 | 0.24814 | 0.24814 | 0.0 | 0.48 Other | | 0.0221 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385500.0 ave 385500 max 385500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385500 Ave neighs/atom = 48.187500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.928006418642, Press = 0.0413324633379868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36226.906 -36226.906 -36529.024 -36529.024 292.19799 292.19799 158703.12 158703.12 -20.059897 -20.059897 48000 -36231.586 -36231.586 -36532.837 -36532.837 291.35908 291.35908 158877.29 158877.29 -928.7418 -928.7418 Loop time of 51.145 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.84 | 50.84 | 50.84 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24831 | 0.24831 | 0.24831 | 0.0 | 0.49 Other | | 0.02213 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385626.0 ave 385626 max 385626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385626 Ave neighs/atom = 48.203250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926767978552, Press = -0.205262101731777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36231.586 -36231.586 -36532.837 -36532.837 291.35908 291.35908 158877.29 158877.29 -928.7418 -928.7418 49000 -36223.107 -36223.107 -36525.97 -36525.97 292.91793 292.91793 158640.01 158640.01 121.09697 121.09697 Loop time of 51.2526 on 1 procs for 1000 steps with 8000 atoms Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.948 | 50.948 | 50.948 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034486 | 0.034486 | 0.034486 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.24823 | 0.24823 | 0.24823 | 0.0 | 0.48 Other | | 0.02214 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384874.0 ave 384874 max 384874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384874 Ave neighs/atom = 48.109250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 158692.356476141 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0