# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302443556487561*${_u_distance} variable latticeconst_converted equal 3.302443556487561*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30244355648756 Lattice spacing in x,y,z = 3.3024436 3.3024436 3.3024436 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36016.8901176252 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*1*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36016.8901176252*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36016.8901176252 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14869.42 -14869.42 -14940 -14940 273.15 273.15 36016.89 36016.89 2093.1295 2093.1295 1000 -14797.517 -14797.517 -14871.175 -14871.175 285.06199 285.06199 36210.19 36210.19 -1745.7561 -1745.7561 Loop time of 23.2069 on 1 procs for 1000 steps with 2000 atoms Performance: 3.723 ns/day, 6.446 hours/ns, 43.091 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.094 | 23.094 | 23.094 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.08 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.083397 | 0.083397 | 0.083397 | 0.0 | 0.36 Other | | 0.01011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 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: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14797.517 -14797.517 -14871.175 -14871.175 285.06199 285.06199 36210.19 36210.19 -1745.7561 -1745.7561 2000 -14795.828 -14795.828 -14863.473 -14863.473 261.79255 261.79255 36176.921 36176.921 621.25488 621.25488 Loop time of 29.5624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.923 ns/day, 8.212 hours/ns, 33.827 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.428 | 29.428 | 29.428 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031921 | 0.031921 | 0.031921 | 0.0 | 0.11 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.092287 | 0.092287 | 0.092287 | 0.0 | 0.31 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120936.0 ave 120936 max 120936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120936 Ave neighs/atom = 60.468000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14795.828 -14795.828 -14863.473 -14863.473 261.79255 261.79255 36176.921 36176.921 621.25488 621.25488 3000 -14799.253 -14799.253 -14867.31 -14867.31 263.38738 263.38738 36155.276 36155.276 1277.4469 1277.4469 Loop time of 29.3038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.140 hours/ns, 34.125 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.167 | 29.167 | 29.167 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.08 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.10393 | 0.10393 | 0.10393 | 0.0 | 0.35 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337.00 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121044.0 ave 121044 max 121044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121044 Ave neighs/atom = 60.522000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14799.253 -14799.253 -14867.31 -14867.31 263.38738 263.38738 36155.276 36155.276 1277.4469 1277.4469 4000 -14795.367 -14795.367 -14865.329 -14865.329 270.76147 270.76147 36200.292 36200.292 -762.48269 -762.48269 Loop time of 29.6123 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.770 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.495 | 29.495 | 29.495 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.07 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.084462 | 0.084462 | 0.084462 | 0.0 | 0.29 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121148.0 ave 121148 max 121148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121148 Ave neighs/atom = 60.574000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14795.367 -14795.367 -14865.329 -14865.329 270.76147 270.76147 36200.292 36200.292 -762.48269 -762.48269 5000 -14799.096 -14799.096 -14868.537 -14868.537 268.74262 268.74262 36151.593 36151.593 1561.1237 1561.1237 Loop time of 30.6844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.590 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.556 | 30.556 | 30.556 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.07 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.085527 | 0.085527 | 0.085527 | 0.0 | 0.28 Other | | 0.02066 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336.00 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120980.0 ave 120980 max 120980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120980 Ave neighs/atom = 60.490000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.213960398464, Press = -150.696187567047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14799.096 -14799.096 -14868.537 -14868.537 268.74262 268.74262 36151.593 36151.593 1561.1237 1561.1237 6000 -14795.709 -14795.709 -14868.45 -14868.45 281.51315 281.51315 36207.995 36207.995 -1505.8526 -1505.8526 Loop time of 30.6646 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.518 hours/ns, 32.611 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.541 | 30.541 | 30.541 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.07 Output | 0.0001433 | 0.0001433 | 0.0001433 | 0.0 | 0.00 Modify | 0.089975 | 0.089975 | 0.089975 | 0.0 | 0.29 Other | | 0.01099 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429.00 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121160.0 ave 121160 max 121160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121160 Ave neighs/atom = 60.580000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.682257647775, Press = -6.22580742367493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14795.709 -14795.709 -14868.45 -14868.45 281.51315 281.51315 36207.995 36207.995 -1505.8526 -1505.8526 7000 -14798.388 -14798.388 -14869.404 -14869.404 274.83918 274.83918 36174.871 36174.871 202.06818 202.06818 Loop time of 30.4889 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.799 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.337 | 30.337 | 30.337 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11875 | 0.11875 | 0.11875 | 0.0 | 0.39 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415.00 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120990.0 ave 120990 max 120990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120990 Ave neighs/atom = 60.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.37229832935, Press = -15.4253789266615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14798.388 -14798.388 -14869.404 -14869.404 274.83918 274.83918 36174.871 36174.871 202.06818 202.06818 8000 -14797.771 -14797.771 -14868.822 -14868.822 274.97411 274.97411 36184.143 36184.143 -279.97748 -279.97748 Loop time of 30.9539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.598 hours/ns, 32.306 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.811 | 30.811 | 30.811 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.07 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.35 Other | | 0.01091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406.00 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121030.0 ave 121030 max 121030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121030 Ave neighs/atom = 60.515000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.202400728221, Press = -10.1739717367398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14797.771 -14797.771 -14868.822 -14868.822 274.97411 274.97411 36184.143 36184.143 -279.97748 -279.97748 9000 -14797.669 -14797.669 -14867.031 -14867.031 268.43488 268.43488 36192.151 36192.151 -583.61488 -583.61488 Loop time of 31.0172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.616 hours/ns, 32.240 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.884 | 30.884 | 30.884 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10006 | 0.10006 | 0.10006 | 0.0 | 0.32 Other | | 0.01068 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121084.0 ave 121084 max 121084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121084 Ave neighs/atom = 60.542000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352860245206, Press = -7.56453354749984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14797.669 -14797.669 -14867.031 -14867.031 268.43488 268.43488 36192.151 36192.151 -583.61488 -583.61488 10000 -14793.459 -14793.459 -14867.878 -14867.878 288.011 288.011 36148.241 36148.241 1949.1048 1949.1048 Loop time of 30.0009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.334 hours/ns, 33.332 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.835 | 29.835 | 29.835 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.44 Other | | 0.01053 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308.00 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121034.0 ave 121034 max 121034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121034 Ave neighs/atom = 60.517000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.684070334809, Press = -12.7534435171575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14793.459 -14793.459 -14867.878 -14867.878 288.011 288.011 36148.241 36148.241 1949.1048 1949.1048 11000 -14797.984 -14797.984 -14869.483 -14869.483 276.70811 276.70811 36198.343 36198.343 -958.32992 -958.32992 Loop time of 31.1934 on 1 procs for 1000 steps with 2000 atoms Performance: 2.770 ns/day, 8.665 hours/ns, 32.058 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.065 | 31.065 | 31.065 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.090584 | 0.090584 | 0.090584 | 0.0 | 0.29 Other | | 0.01075 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332.00 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121130.0 ave 121130 max 121130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121130 Ave neighs/atom = 60.565000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.848481933273, Press = 3.59007829933233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14797.984 -14797.984 -14869.483 -14869.483 276.70811 276.70811 36198.343 36198.343 -958.32992 -958.32992 12000 -14796.467 -14796.467 -14865.704 -14865.704 267.95307 267.95307 36190.271 36190.271 -249.73779 -249.73779 Loop time of 28.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 3.015 ns/day, 7.959 hours/ns, 34.900 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.512 | 28.512 | 28.512 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.08 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.088281 | 0.088281 | 0.088281 | 0.0 | 0.31 Other | | 0.03067 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120914.0 ave 120914 max 120914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120914 Ave neighs/atom = 60.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.64115024168, Press = -8.04184098753615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14796.467 -14796.467 -14865.704 -14865.704 267.95307 267.95307 36190.271 36190.271 -249.73779 -249.73779 13000 -14799.727 -14799.727 -14870.009 -14870.009 271.99556 271.99556 36159.963 36159.963 847.19213 847.19213 Loop time of 30.8841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.579 hours/ns, 32.379 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.763 | 30.763 | 30.763 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.088474 | 0.088474 | 0.088474 | 0.0 | 0.29 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411.00 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121068.0 ave 121068 max 121068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121068 Ave neighs/atom = 60.534000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378452418756, Press = -1.93560653401855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14799.727 -14799.727 -14870.009 -14870.009 271.99556 271.99556 36159.963 36159.963 847.19213 847.19213 14000 -14795.395 -14795.395 -14866.677 -14866.677 275.86579 275.86579 36205.54 36205.54 -1161.723 -1161.723 Loop time of 31.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.245 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.825 | 30.825 | 30.825 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.07 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.50 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425.00 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121112.0 ave 121112 max 121112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121112 Ave neighs/atom = 60.556000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218779763287, Press = -2.99701265200674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14795.395 -14795.395 -14866.677 -14866.677 275.86579 275.86579 36205.54 36205.54 -1161.723 -1161.723 15000 -14798.992 -14798.992 -14868.531 -14868.531 269.12215 269.12215 36162.428 36162.428 946.44257 946.44257 Loop time of 31.2062 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.063 | 31.063 | 31.063 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.35 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120916.0 ave 120916 max 120916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120916 Ave neighs/atom = 60.458000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.0544750555, Press = -5.52051389302765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14798.992 -14798.992 -14868.531 -14868.531 269.12215 269.12215 36162.428 36162.428 946.44257 946.44257 16000 -14797.882 -14797.882 -14869.023 -14869.023 275.32209 275.32209 36152.036 36152.036 1465.4706 1465.4706 Loop time of 30.7365 on 1 procs for 1000 steps with 2000 atoms Performance: 2.811 ns/day, 8.538 hours/ns, 32.535 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.613 | 30.613 | 30.613 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.07 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.090584 | 0.090584 | 0.090584 | 0.0 | 0.29 Other | | 0.01065 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121182.0 ave 121182 max 121182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121182 Ave neighs/atom = 60.591000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.125649299021, Press = 2.84122236179708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14797.882 -14797.882 -14869.023 -14869.023 275.32209 275.32209 36152.036 36152.036 1465.4706 1465.4706 17000 -14797.424 -14797.424 -14871.215 -14871.215 285.57904 285.57904 36231.007 36231.007 -2818.5999 -2818.5999 Loop time of 31.098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.778 ns/day, 8.638 hours/ns, 32.156 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.907 | 30.907 | 30.907 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.07 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.51 Other | | 0.01076 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308.00 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121126.0 ave 121126 max 121126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121126 Ave neighs/atom = 60.563000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.923522073839, Press = -4.25919009364691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14797.424 -14797.424 -14871.215 -14871.215 285.57904 285.57904 36231.007 36231.007 -2818.5999 -2818.5999 18000 -14798.547 -14798.547 -14865.968 -14865.968 260.9273 260.9273 36144.717 36144.717 2037.2003 2037.2003 Loop time of 31.1622 on 1 procs for 1000 steps with 2000 atoms Performance: 2.773 ns/day, 8.656 hours/ns, 32.090 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.97 | 30.97 | 30.97 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022173 | 0.022173 | 0.022173 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.13917 | 0.13917 | 0.13917 | 0.0 | 0.45 Other | | 0.03105 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120802.0 ave 120802 max 120802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120802 Ave neighs/atom = 60.401000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.928667911961, Press = -2.44168063286601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14798.547 -14798.547 -14865.968 -14865.968 260.9273 260.9273 36144.717 36144.717 2037.2003 2037.2003 19000 -14794.576 -14794.576 -14863.857 -14863.857 268.12425 268.12425 36202.404 36202.404 -802.74422 -802.74422 Loop time of 30.2543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.856 ns/day, 8.404 hours/ns, 33.053 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.099 | 30.099 | 30.099 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041935 | 0.041935 | 0.041935 | 0.0 | 0.14 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.08832 | 0.08832 | 0.08832 | 0.0 | 0.29 Other | | 0.02469 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404.00 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121124.0 ave 121124 max 121124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121124 Ave neighs/atom = 60.562000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.987565575884, Press = -0.815758059109455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14794.576 -14794.576 -14863.857 -14863.857 268.12425 268.12425 36202.404 36202.404 -802.74422 -802.74422 20000 -14797.31 -14797.31 -14869.423 -14869.423 279.08747 279.08747 36165.17 36165.17 768.65549 768.65549 Loop time of 30.4486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.838 ns/day, 8.458 hours/ns, 32.842 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.267 | 30.267 | 30.267 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042289 | 0.042289 | 0.042289 | 0.0 | 0.14 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.42 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375.00 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120984.0 ave 120984 max 120984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120984 Ave neighs/atom = 60.492000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.047872008951, Press = -3.29582781323625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14797.31 -14797.31 -14869.423 -14869.423 279.08747 279.08747 36165.17 36165.17 768.65549 768.65549 21000 -14795.818 -14795.818 -14867.882 -14867.882 278.89728 278.89728 36181.883 36181.883 -3.9736791 -3.9736791 Loop time of 29.7772 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.583 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.615 | 29.615 | 29.615 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.08 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.43 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413.00 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121008.0 ave 121008 max 121008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121008 Ave neighs/atom = 60.504000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.200047603802, Press = 0.329152478087884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14795.818 -14795.818 -14867.882 -14867.882 278.89728 278.89728 36181.883 36181.883 -3.9736791 -3.9736791 22000 -14798.816 -14798.816 -14868.316 -14868.316 268.97218 268.97218 36248.421 36248.421 -3670.194 -3670.194 Loop time of 31.2824 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.967 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.118 | 31.118 | 31.118 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 0.07 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.42 Other | | 0.01061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304.00 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121028.0 ave 121028 max 121028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121028 Ave neighs/atom = 60.514000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26441405389, Press = -5.32711967875014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14798.816 -14798.816 -14868.316 -14868.316 268.97218 268.97218 36248.421 36248.421 -3670.194 -3670.194 23000 -14793.786 -14793.786 -14866.729 -14866.729 282.30005 282.30005 36125.444 36125.444 3234.4935 3234.4935 Loop time of 31.8749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.854 hours/ns, 31.373 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.734 | 31.734 | 31.734 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041999 | 0.041999 | 0.041999 | 0.0 | 0.13 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.088669 | 0.088669 | 0.088669 | 0.0 | 0.28 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120858.0 ave 120858 max 120858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120858 Ave neighs/atom = 60.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378915163798, Press = -0.918884648177333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14793.786 -14793.786 -14866.729 -14866.729 282.30005 282.30005 36125.444 36125.444 3234.4935 3234.4935 24000 -14797.755 -14797.755 -14867.233 -14867.233 268.88633 268.88633 36207.186 36207.186 -1412.5259 -1412.5259 Loop time of 29.8361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.288 hours/ns, 33.516 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.695 | 29.695 | 29.695 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041971 | 0.041971 | 0.041971 | 0.0 | 0.14 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088376 | 0.088376 | 0.088376 | 0.0 | 0.30 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121228.0 ave 121228 max 121228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121228 Ave neighs/atom = 60.614000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.435547341923, Press = -0.226438855672795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14797.755 -14797.755 -14867.233 -14867.233 268.88633 268.88633 36207.186 36207.186 -1412.5259 -1412.5259 25000 -14796.546 -14796.546 -14868.292 -14868.292 277.66379 277.66379 36179.843 36179.843 89.349153 89.349153 Loop time of 30.2857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.853 ns/day, 8.413 hours/ns, 33.019 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.164 | 30.164 | 30.164 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 0.07 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088913 | 0.088913 | 0.088913 | 0.0 | 0.29 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120972.0 ave 120972 max 120972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120972 Ave neighs/atom = 60.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.550584293381, Press = -2.52032378378271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14796.546 -14796.546 -14868.292 -14868.292 277.66379 277.66379 36179.843 36179.843 89.349153 89.349153 26000 -14795.202 -14795.202 -14868.015 -14868.015 281.79516 281.79516 36166.693 36166.693 864.04374 864.04374 Loop time of 28.3869 on 1 procs for 1000 steps with 2000 atoms Performance: 3.044 ns/day, 7.885 hours/ns, 35.228 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.259 | 28.259 | 28.259 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.095418 | 0.095418 | 0.095418 | 0.0 | 0.34 Other | | 0.01073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429.00 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121014.0 ave 121014 max 121014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121014 Ave neighs/atom = 60.507000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.550893467277, Press = 0.112677833755473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14795.202 -14795.202 -14868.015 -14868.015 281.79516 281.79516 36166.693 36166.693 864.04374 864.04374 27000 -14800.54 -14800.54 -14870.986 -14870.986 272.63496 272.63496 36209.759 36209.759 -1844.9188 -1844.9188 Loop time of 30.8429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.801 ns/day, 8.567 hours/ns, 32.422 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.7 | 30.7 | 30.7 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.35 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373.00 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121004.0 ave 121004 max 121004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121004 Ave neighs/atom = 60.502000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.451348071454, Press = -1.63620687059216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14800.54 -14800.54 -14870.986 -14870.986 272.63496 272.63496 36209.759 36209.759 -1844.9188 -1844.9188 28000 -14797.222 -14797.222 -14866.184 -14866.184 266.89204 266.89204 36135.25 36135.25 2531.4734 2531.4734 Loop time of 31.2485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.002 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.112 | 31.112 | 31.112 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.33 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120852.0 ave 120852 max 120852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120852 Ave neighs/atom = 60.426000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.398281303726, Press = -1.33647530763585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14797.222 -14797.222 -14866.184 -14866.184 266.89204 266.89204 36135.25 36135.25 2531.4734 2531.4734 29000 -14802.93 -14802.93 -14871.318 -14871.318 264.66867 264.66867 36206.832 36206.832 -1833.6798 -1833.6798 Loop time of 30.0074 on 1 procs for 1000 steps with 2000 atoms Performance: 2.879 ns/day, 8.335 hours/ns, 33.325 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.87 | 29.87 | 29.87 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10489 | 0.10489 | 0.10489 | 0.0 | 0.35 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121134.0 ave 121134 max 121134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121134 Ave neighs/atom = 60.567000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.27891579828, Press = 1.26359837894745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14802.93 -14802.93 -14871.318 -14871.318 264.66867 264.66867 36206.832 36206.832 -1833.6798 -1833.6798 30000 -14796.834 -14796.834 -14868.457 -14868.457 277.18815 277.18815 36189.4 36189.4 -460.24229 -460.24229 Loop time of 30.4627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.836 ns/day, 8.462 hours/ns, 32.827 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.341 | 30.341 | 30.341 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089245 | 0.089245 | 0.089245 | 0.0 | 0.29 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120934.0 ave 120934 max 120934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120934 Ave neighs/atom = 60.467000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.237496968865, Press = -2.01024665754055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14796.834 -14796.834 -14868.457 -14868.457 277.18815 277.18815 36189.4 36189.4 -460.24229 -460.24229 31000 -14796.575 -14796.575 -14867.452 -14867.452 274.30165 274.30165 36171.576 36171.576 501.31812 501.31812 Loop time of 29.0883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.378 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.968 | 28.968 | 28.968 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.07 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.087876 | 0.087876 | 0.087876 | 0.0 | 0.30 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120938.0 ave 120938 max 120938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120938 Ave neighs/atom = 60.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234392515897, Press = -0.401348690018203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14796.575 -14796.575 -14867.452 -14867.452 274.30165 274.30165 36171.576 36171.576 501.31812 501.31812 32000 -14797.923 -14797.923 -14867.956 -14867.956 271.03492 271.03492 36198.904 36198.904 -1004.4623 -1004.4623 Loop time of 32.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.973 hours/ns, 30.957 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.1 | 32.1 | 32.1 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042959 | 0.042959 | 0.042959 | 0.0 | 0.13 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.46 Other | | 0.01072 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400.00 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121112.0 ave 121112 max 121112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121112 Ave neighs/atom = 60.556000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.335770070979, Press = -0.839019270065364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14797.923 -14797.923 -14867.956 -14867.956 271.03492 271.03492 36198.904 36198.904 -1004.4623 -1004.4623 33000 -14794.17 -14794.17 -14865.995 -14865.995 277.96986 277.96986 36166.909 36166.909 998.41144 998.41144 Loop time of 29.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 2.881 ns/day, 8.332 hours/ns, 33.340 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.871 | 29.871 | 29.871 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.07 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.089284 | 0.089284 | 0.089284 | 0.0 | 0.30 Other | | 0.01166 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373.00 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120948.0 ave 120948 max 120948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120948 Ave neighs/atom = 60.474000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362473429726, Press = -1.86700975122583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14794.17 -14794.17 -14865.995 -14865.995 277.96986 277.96986 36166.909 36166.909 998.41144 998.41144 34000 -14797.956 -14797.956 -14868.697 -14868.697 273.77412 273.77412 36164.732 36164.732 806.62574 806.62574 Loop time of 27.6128 on 1 procs for 1000 steps with 2000 atoms Performance: 3.129 ns/day, 7.670 hours/ns, 36.215 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.491 | 27.491 | 27.491 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089353 | 0.089353 | 0.089353 | 0.0 | 0.32 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121058.0 ave 121058 max 121058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121058 Ave neighs/atom = 60.529000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345591335731, Press = 1.62118340280226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14797.956 -14797.956 -14868.697 -14868.697 273.77412 273.77412 36164.732 36164.732 806.62574 806.62574 35000 -14796.328 -14796.328 -14867.202 -14867.202 274.28774 274.28774 36218.655 36218.655 -1946.2856 -1946.2856 Loop time of 28.0521 on 1 procs for 1000 steps with 2000 atoms Performance: 3.080 ns/day, 7.792 hours/ns, 35.648 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.928 | 27.928 | 27.928 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088865 | 0.088865 | 0.088865 | 0.0 | 0.32 Other | | 0.01065 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372.00 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121098.0 ave 121098 max 121098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121098 Ave neighs/atom = 60.549000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.289069591541, Press = -1.66268127601622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14796.328 -14796.328 -14867.202 -14867.202 274.28774 274.28774 36218.655 36218.655 -1946.2856 -1946.2856 36000 -14797.654 -14797.654 -14867.746 -14867.746 271.26159 271.26159 36154.248 36154.248 1414.6724 1414.6724 Loop time of 27.0595 on 1 procs for 1000 steps with 2000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.956 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.924 | 26.924 | 26.924 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10323 | 0.10323 | 0.10323 | 0.0 | 0.38 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120938.0 ave 120938 max 120938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120938 Ave neighs/atom = 60.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218197422526, Press = -0.305365403529335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14797.654 -14797.654 -14867.746 -14867.746 271.26159 271.26159 36154.248 36154.248 1414.6724 1414.6724 37000 -14800.161 -14800.161 -14868.689 -14868.689 265.21074 265.21074 36190.579 36190.579 -625.49089 -625.49089 Loop time of 27.5741 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.659 hours/ns, 36.266 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.429 | 27.429 | 27.429 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.08 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.41 Other | | 0.0107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121130.0 ave 121130 max 121130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121130 Ave neighs/atom = 60.565000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.210380339142, Press = -0.302052667424093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14800.161 -14800.161 -14868.689 -14868.689 265.21074 265.21074 36190.579 36190.579 -625.49089 -625.49089 38000 -14796.694 -14796.694 -14868.446 -14868.446 277.68897 277.68897 36169.795 36169.795 583.49076 583.49076 Loop time of 28.3504 on 1 procs for 1000 steps with 2000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 35.273 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.229 | 28.229 | 28.229 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.08 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.088949 | 0.088949 | 0.088949 | 0.0 | 0.31 Other | | 0.01065 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120960.0 ave 120960 max 120960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120960 Ave neighs/atom = 60.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.134940277346, Press = -1.1834974241673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14796.694 -14796.694 -14868.446 -14868.446 277.68897 277.68897 36169.795 36169.795 583.49076 583.49076 39000 -14799.467 -14799.467 -14867.105 -14867.105 261.76425 261.76425 36164.779 36164.779 897.22297 897.22297 Loop time of 28.2495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.847 hours/ns, 35.399 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.127 | 28.127 | 28.127 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.08 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.32 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368.00 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121064.0 ave 121064 max 121064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121064 Ave neighs/atom = 60.532000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.118138509052, Press = 1.18521234569009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14799.467 -14799.467 -14867.105 -14867.105 261.76425 261.76425 36164.779 36164.779 897.22297 897.22297 40000 -14795.101 -14795.101 -14867.026 -14867.026 278.35729 278.35729 36233.94 36233.94 -2674.7041 -2674.7041 Loop time of 27.6754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.688 hours/ns, 36.133 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.534 | 27.534 | 27.534 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.08 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.39 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367.00 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121158.0 ave 121158 max 121158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121158 Ave neighs/atom = 60.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.113126084234, Press = -1.62032755697596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14795.101 -14795.101 -14867.026 -14867.026 278.35729 278.35729 36233.94 36233.94 -2674.7041 -2674.7041 41000 -14798.252 -14798.252 -14868.222 -14868.222 270.79198 270.79198 36147.33 36147.33 1770.6148 1770.6148 Loop time of 27.8734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.100 ns/day, 7.743 hours/ns, 35.876 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.752 | 27.752 | 27.752 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.089394 | 0.089394 | 0.089394 | 0.0 | 0.32 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311.00 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120768.0 ave 120768 max 120768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120768 Ave neighs/atom = 60.384000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.135558707575, Press = -0.715739058320656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14798.252 -14798.252 -14868.222 -14868.222 270.79198 270.79198 36147.33 36147.33 1770.6148 1770.6148 42000 -14794.563 -14794.563 -14865.619 -14865.619 274.99433 274.99433 36189.913 36189.913 -223.77279 -223.77279 Loop time of 28.2455 on 1 procs for 1000 steps with 2000 atoms Performance: 3.059 ns/day, 7.846 hours/ns, 35.404 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.102 | 28.102 | 28.102 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.08 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.39 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121142.0 ave 121142 max 121142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121142 Ave neighs/atom = 60.571000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.204137858024, Press = 0.202632653787024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14794.563 -14794.563 -14865.619 -14865.619 274.99433 274.99433 36189.913 36189.913 -223.77279 -223.77279 43000 -14797.198 -14797.198 -14867.576 -14867.576 272.37007 272.37007 36198.208 36198.208 -905.1727 -905.1727 Loop time of 27.356 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.599 hours/ns, 36.555 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.231 | 27.231 | 27.231 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091129 | 0.091129 | 0.091129 | 0.0 | 0.33 Other | | 0.01067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338.00 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121022.0 ave 121022 max 121022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121022 Ave neighs/atom = 60.511000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.270140000525, Press = -0.980544220440437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14797.198 -14797.198 -14867.576 -14867.576 272.37007 272.37007 36198.208 36198.208 -905.1727 -905.1727 44000 -14796.884 -14796.884 -14867.362 -14867.362 272.7573 272.7573 36153.388 36153.388 1485.9225 1485.9225 Loop time of 28.0405 on 1 procs for 1000 steps with 2000 atoms Performance: 3.081 ns/day, 7.789 hours/ns, 35.663 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.899 | 27.899 | 27.899 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 0.08 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.39 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121030.0 ave 121030 max 121030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121030 Ave neighs/atom = 60.515000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.25006865757, Press = -0.3330688767681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14796.884 -14796.884 -14867.362 -14867.362 272.7573 272.7573 36153.388 36153.388 1485.9225 1485.9225 45000 -14795.562 -14795.562 -14867.565 -14867.565 278.65823 278.65823 36196.021 36196.021 -735.61563 -735.61563 Loop time of 27.9054 on 1 procs for 1000 steps with 2000 atoms Performance: 3.096 ns/day, 7.752 hours/ns, 35.835 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.784 | 27.784 | 27.784 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022102 | 0.022102 | 0.022102 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089034 | 0.089034 | 0.089034 | 0.0 | 0.32 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386.00 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121130.0 ave 121130 max 121130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121130 Ave neighs/atom = 60.565000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 36181.2479131456 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0