# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8664999604225163*${_u_distance} variable latticeconst_converted equal 2.8664999604225163*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86649996042252 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000307083 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 pair_coeff * * Fe 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 23553.5200040217 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5200040217*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5200040217 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8556.2528 -8556.2528 -8632.0001 -8632.0001 293.15 293.15 23553.52 23553.52 3435.0381 3435.0381 1000 -8483.0161 -8483.0161 -8555.4165 -8555.4165 280.19677 280.19677 23801.578 23801.578 -2861.0415 -2861.0415 Loop time of 7.21024 on 1 procs for 1000 steps with 2000 atoms Performance: 11.983 ns/day, 2.003 hours/ns, 138.692 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6326 | 6.6326 | 6.6326 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 1.53 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39544 | 0.39544 | 0.39544 | 0.0 | 5.48 Other | | 0.07153 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8483.0161 -8483.0161 -8555.4165 -8555.4165 280.19677 280.19677 23801.578 23801.578 -2861.0415 -2861.0415 2000 -8479.3154 -8479.3154 -8555.7262 -8555.7262 295.71746 295.71746 23747.447 23747.447 1768.9848 1768.9848 Loop time of 9.68797 on 1 procs for 1000 steps with 2000 atoms Performance: 8.918 ns/day, 2.691 hours/ns, 103.221 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3697 | 9.3697 | 9.3697 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062547 | 0.062547 | 0.062547 | 0.0 | 0.65 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.24347 | 0.24347 | 0.24347 | 0.0 | 2.51 Other | | 0.01216 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120588 ave 120588 max 120588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120588 Ave neighs/atom = 60.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8479.3154 -8479.3154 -8555.7262 -8555.7262 295.71746 295.71746 23747.447 23747.447 1768.9848 1768.9848 3000 -8483.9912 -8483.9912 -8558.5159 -8558.5159 288.41808 288.41808 23773.666 23773.666 -910.29013 -910.29013 Loop time of 10.4056 on 1 procs for 1000 steps with 2000 atoms Performance: 8.303 ns/day, 2.890 hours/ns, 96.103 timesteps/s 22.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6905 | 9.6905 | 9.6905 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13479 | 0.13479 | 0.13479 | 0.0 | 1.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47628 | 0.47628 | 0.47628 | 0.0 | 4.58 Other | | 0.104 | | | 1.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120776 ave 120776 max 120776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120776 Ave neighs/atom = 60.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8483.9912 -8483.9912 -8558.5159 -8558.5159 288.41808 288.41808 23773.666 23773.666 -910.29013 -910.29013 4000 -8479.0265 -8479.0265 -8556.0081 -8556.0081 297.92671 297.92671 23766.291 23766.291 52.551693 52.551693 Loop time of 9.30349 on 1 procs for 1000 steps with 2000 atoms Performance: 9.287 ns/day, 2.584 hours/ns, 107.487 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7372 | 8.7372 | 8.7372 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12247 | 0.12247 | 0.12247 | 0.0 | 1.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38143 | 0.38143 | 0.38143 | 0.0 | 4.10 Other | | 0.06234 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120616 ave 120616 max 120616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120616 Ave neighs/atom = 60.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8479.0265 -8479.0265 -8556.0081 -8556.0081 297.92671 297.92671 23766.291 23766.291 52.551693 52.551693 5000 -8483.156 -8483.156 -8558.8093 -8558.8093 292.78631 292.78631 23771.935 23771.935 -926.36597 -926.36597 Loop time of 9.05437 on 1 procs for 1000 steps with 2000 atoms Performance: 9.542 ns/day, 2.515 hours/ns, 110.444 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.623 | 8.623 | 8.623 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 1.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27604 | 0.27604 | 0.27604 | 0.0 | 3.05 Other | | 0.03227 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120662 ave 120662 max 120662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120662 Ave neighs/atom = 60.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 288.130798984606, Press = 450.034920713577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8483.156 -8483.156 -8558.8093 -8558.8093 292.78631 292.78631 23771.935 23771.935 -926.36597 -926.36597 6000 -8480.4155 -8480.4155 -8554.2733 -8554.2733 285.83743 285.83743 23758.33 23758.33 1024.4151 1024.4151 Loop time of 9.33547 on 1 procs for 1000 steps with 2000 atoms Performance: 9.255 ns/day, 2.593 hours/ns, 107.118 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6413 | 8.6413 | 8.6413 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26214 | 0.26214 | 0.26214 | 0.0 | 2.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38799 | 0.38799 | 0.38799 | 0.0 | 4.16 Other | | 0.04397 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120608 ave 120608 max 120608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120608 Ave neighs/atom = 60.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.257533384481, Press = -7.12021589717908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8480.4155 -8480.4155 -8554.2733 -8554.2733 285.83743 285.83743 23758.33 23758.33 1024.4151 1024.4151 7000 -8481.3561 -8481.3561 -8557.1115 -8557.1115 293.1813 293.1813 23762.201 23762.201 167.50263 167.50263 Loop time of 10.0675 on 1 procs for 1000 steps with 2000 atoms Performance: 8.582 ns/day, 2.797 hours/ns, 99.329 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.546 | 9.546 | 9.546 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093607 | 0.093607 | 0.093607 | 0.0 | 0.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35411 | 0.35411 | 0.35411 | 0.0 | 3.52 Other | | 0.07378 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.680812976936, Press = 33.5755131261864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8481.3561 -8481.3561 -8557.1115 -8557.1115 293.1813 293.1813 23762.201 23762.201 167.50263 167.50263 8000 -8486.4936 -8486.4936 -8559.1329 -8559.1329 281.12135 281.12135 23761.601 23761.601 -256.74225 -256.74225 Loop time of 9.38685 on 1 procs for 1000 steps with 2000 atoms Performance: 9.204 ns/day, 2.607 hours/ns, 106.532 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6408 | 8.6408 | 8.6408 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17282 | 0.17282 | 0.17282 | 0.0 | 1.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46116 | 0.46116 | 0.46116 | 0.0 | 4.91 Other | | 0.112 | | | 1.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120618 ave 120618 max 120618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120618 Ave neighs/atom = 60.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.58376451823, Press = -16.9750327742137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8486.4936 -8486.4936 -8559.1329 -8559.1329 281.12135 281.12135 23761.601 23761.601 -256.74225 -256.74225 9000 -8480.0916 -8480.0916 -8556.9665 -8556.9665 297.51384 297.51384 23768.32 23768.32 -278.36447 -278.36447 Loop time of 9.20801 on 1 procs for 1000 steps with 2000 atoms Performance: 9.383 ns/day, 2.558 hours/ns, 108.601 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5373 | 8.5373 | 8.5373 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022766 | 0.022766 | 0.022766 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.60616 | 0.60616 | 0.60616 | 0.0 | 6.58 Other | | 0.04175 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120660 ave 120660 max 120660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120660 Ave neighs/atom = 60.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.615199235383, Press = 24.7013093223291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8480.0916 -8480.0916 -8556.9665 -8556.9665 297.51384 297.51384 23768.32 23768.32 -278.36447 -278.36447 10000 -8481.986 -8481.986 -8555.8437 -8555.8437 285.83685 285.83685 23756.916 23756.916 788.80623 788.80623 Loop time of 9.36059 on 1 procs for 1000 steps with 2000 atoms Performance: 9.230 ns/day, 2.600 hours/ns, 106.831 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.614 | 8.614 | 8.614 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15175 | 0.15175 | 0.15175 | 0.0 | 1.62 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.53315 | 0.53315 | 0.53315 | 0.0 | 5.70 Other | | 0.06167 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.782281995966, Press = -0.780182375118686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8481.986 -8481.986 -8555.8437 -8555.8437 285.83685 285.83685 23756.916 23756.916 788.80623 788.80623 11000 -8484.2085 -8484.2085 -8558.9154 -8558.9154 289.12345 289.12345 23762.027 23762.027 -64.849822 -64.849822 Loop time of 9.22881 on 1 procs for 1000 steps with 2000 atoms Performance: 9.362 ns/day, 2.564 hours/ns, 108.356 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5794 | 8.5794 | 8.5794 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10415 | 0.10415 | 0.10415 | 0.0 | 1.13 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.53275 | 0.53275 | 0.53275 | 0.0 | 5.77 Other | | 0.01248 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.799976301858, Press = 7.823177298939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8484.2085 -8484.2085 -8558.9154 -8558.9154 289.12345 289.12345 23762.027 23762.027 -64.849822 -64.849822 12000 -8479.5442 -8479.5442 -8557.7508 -8557.7508 302.66752 302.66752 23766.869 23766.869 -207.18049 -207.18049 Loop time of 9.28306 on 1 procs for 1000 steps with 2000 atoms Performance: 9.307 ns/day, 2.579 hours/ns, 107.723 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7692 | 8.7692 | 8.7692 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12285 | 0.12285 | 0.12285 | 0.0 | 1.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34928 | 0.34928 | 0.34928 | 0.0 | 3.76 Other | | 0.04172 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120694 ave 120694 max 120694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120694 Ave neighs/atom = 60.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.888627083822, Press = 0.447239343754729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8479.5442 -8479.5442 -8557.7508 -8557.7508 302.66752 302.66752 23766.869 23766.869 -207.18049 -207.18049 13000 -8482.2816 -8482.2816 -8558.303 -8558.303 294.21043 294.21043 23766.061 23766.061 -244.36967 -244.36967 Loop time of 9.3994 on 1 procs for 1000 steps with 2000 atoms Performance: 9.192 ns/day, 2.611 hours/ns, 106.390 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5842 | 8.5842 | 8.5842 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26278 | 0.26278 | 0.26278 | 0.0 | 2.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42065 | 0.42065 | 0.42065 | 0.0 | 4.48 Other | | 0.1317 | | | 1.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120554 ave 120554 max 120554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120554 Ave neighs/atom = 60.277 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.918096912828, Press = 5.42696550538188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8482.2816 -8482.2816 -8558.303 -8558.303 294.21043 294.21043 23766.061 23766.061 -244.36967 -244.36967 14000 -8482.0225 -8482.0225 -8557.8831 -8557.8831 293.58827 293.58827 23752.477 23752.477 936.22511 936.22511 Loop time of 8.94855 on 1 procs for 1000 steps with 2000 atoms Performance: 9.655 ns/day, 2.486 hours/ns, 111.750 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4423 | 8.4423 | 8.4423 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1524 | 0.1524 | 0.1524 | 0.0 | 1.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34198 | 0.34198 | 0.34198 | 0.0 | 3.82 Other | | 0.01185 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.084217978551, Press = -3.54507024405461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8482.0225 -8482.0225 -8557.8831 -8557.8831 293.58827 293.58827 23752.477 23752.477 936.22511 936.22511 15000 -8479.6589 -8479.6589 -8555.5583 -8555.5583 293.73851 293.73851 23784.903 23784.903 -1221.1758 -1221.1758 Loop time of 9.43812 on 1 procs for 1000 steps with 2000 atoms Performance: 9.154 ns/day, 2.622 hours/ns, 105.953 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.933 | 8.933 | 8.933 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052417 | 0.052417 | 0.052417 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.441 | 0.441 | 0.441 | 0.0 | 4.67 Other | | 0.01168 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120804 ave 120804 max 120804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120804 Ave neighs/atom = 60.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.206219274556, Press = 8.83314406842152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8479.6589 -8479.6589 -8555.5583 -8555.5583 293.73851 293.73851 23784.903 23784.903 -1221.1758 -1221.1758 16000 -8481.2284 -8481.2284 -8555.997 -8555.997 289.36218 289.36218 23750.685 23750.685 1462.0345 1462.0345 Loop time of 8.58305 on 1 procs for 1000 steps with 2000 atoms Performance: 10.066 ns/day, 2.384 hours/ns, 116.509 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7056 | 7.7056 | 7.7056 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19285 | 0.19285 | 0.19285 | 0.0 | 2.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.64255 | 0.64255 | 0.64255 | 0.0 | 7.49 Other | | 0.04198 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120542 ave 120542 max 120542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120542 Ave neighs/atom = 60.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.263620299756, Press = -3.2317954429028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8481.2284 -8481.2284 -8555.997 -8555.997 289.36218 289.36218 23750.685 23750.685 1462.0345 1462.0345 17000 -8481.0709 -8481.0709 -8555.7802 -8555.7802 289.13264 289.13264 23776.684 23776.684 -787.00977 -787.00977 Loop time of 8.80469 on 1 procs for 1000 steps with 2000 atoms Performance: 9.813 ns/day, 2.446 hours/ns, 113.576 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1221 | 8.1221 | 8.1221 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16493 | 0.16493 | 0.16493 | 0.0 | 1.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.47598 | 0.47598 | 0.47598 | 0.0 | 5.41 Other | | 0.04161 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120766 ave 120766 max 120766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120766 Ave neighs/atom = 60.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.430516630008, Press = 4.97118995170557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8481.0709 -8481.0709 -8555.7802 -8555.7802 289.13264 289.13264 23776.684 23776.684 -787.00977 -787.00977 18000 -8481.8891 -8481.8891 -8557.1454 -8557.1454 291.24974 291.24974 23758.45 23758.45 582.11557 582.11557 Loop time of 9.14023 on 1 procs for 1000 steps with 2000 atoms Performance: 9.453 ns/day, 2.539 hours/ns, 109.406 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7345 | 8.7345 | 8.7345 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052207 | 0.052207 | 0.052207 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34212 | 0.34212 | 0.34212 | 0.0 | 3.74 Other | | 0.01141 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120596 ave 120596 max 120596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120596 Ave neighs/atom = 60.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.327194583635, Press = 0.799421974678845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8481.8891 -8481.8891 -8557.1454 -8557.1454 291.24974 291.24974 23758.45 23758.45 582.11557 582.11557 19000 -8481.4634 -8481.4634 -8556.9353 -8556.9353 292.08404 292.08404 23765.626 23765.626 68.823515 68.823515 Loop time of 9.06569 on 1 procs for 1000 steps with 2000 atoms Performance: 9.530 ns/day, 2.518 hours/ns, 110.306 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5017 | 8.5017 | 8.5017 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43967 | 0.43967 | 0.43967 | 0.0 | 4.85 Other | | 0.1017 | | | 1.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.291412486627, Press = 1.25459312024205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8481.4634 -8481.4634 -8556.9353 -8556.9353 292.08404 292.08404 23765.626 23765.626 68.823515 68.823515 20000 -8481.4131 -8481.4131 -8556.6905 -8556.6905 291.33138 291.33138 23769.968 23769.968 -400.39928 -400.39928 Loop time of 9.1087 on 1 procs for 1000 steps with 2000 atoms Performance: 9.485 ns/day, 2.530 hours/ns, 109.785 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4618 | 8.4618 | 8.4618 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23347 | 0.23347 | 0.23347 | 0.0 | 2.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36696 | 0.36696 | 0.36696 | 0.0 | 4.03 Other | | 0.04643 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.145025651735, Press = 0.902638536402962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8481.4131 -8481.4131 -8556.6905 -8556.6905 291.33138 291.33138 23769.968 23769.968 -400.39928 -400.39928 21000 -8483.9574 -8483.9574 -8557.9853 -8557.9853 286.49562 286.49562 23754.231 23754.231 591.47229 591.47229 Loop time of 9.38156 on 1 procs for 1000 steps with 2000 atoms Performance: 9.210 ns/day, 2.606 hours/ns, 106.592 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8704 | 8.8704 | 8.8704 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054146 | 0.054146 | 0.054146 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38423 | 0.38423 | 0.38423 | 0.0 | 4.10 Other | | 0.07279 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3277 ave 3277 max 3277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120728 ave 120728 max 120728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120728 Ave neighs/atom = 60.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.105261744622, Press = 2.22900093134591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8483.9574 -8483.9574 -8557.9853 -8557.9853 286.49562 286.49562 23754.231 23754.231 591.47229 591.47229 22000 -8480.2517 -8480.2517 -8558.2813 -8558.2813 301.98265 301.98265 23773.081 23773.081 -838.26605 -838.26605 Loop time of 8.48849 on 1 procs for 1000 steps with 2000 atoms Performance: 10.178 ns/day, 2.358 hours/ns, 117.807 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9169 | 7.9169 | 7.9169 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47788 | 0.47788 | 0.47788 | 0.0 | 5.63 Other | | 0.04161 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120706 ave 120706 max 120706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120706 Ave neighs/atom = 60.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.142860389588, Press = -1.87407947547575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8480.2517 -8480.2517 -8558.2813 -8558.2813 301.98265 301.98265 23773.081 23773.081 -838.26605 -838.26605 23000 -8482.7085 -8482.7085 -8557.1843 -8557.1843 288.22914 288.22914 23754.467 23754.467 809.12077 809.12077 Loop time of 8.53222 on 1 procs for 1000 steps with 2000 atoms Performance: 10.126 ns/day, 2.370 hours/ns, 117.203 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1491 | 8.1491 | 8.1491 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31919 | 0.31919 | 0.31919 | 0.0 | 3.74 Other | | 0.01227 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 60.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.056386444451, Press = 6.14557276172918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8482.7085 -8482.7085 -8557.1843 -8557.1843 288.22914 288.22914 23754.467 23754.467 809.12077 809.12077 24000 -8481.8621 -8481.8621 -8555.8604 -8555.8604 286.38126 286.38126 23767.305 23767.305 -81.892515 -81.892515 Loop time of 8.35873 on 1 procs for 1000 steps with 2000 atoms Performance: 10.337 ns/day, 2.322 hours/ns, 119.635 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7445 | 7.7445 | 7.7445 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22247 | 0.22247 | 0.22247 | 0.0 | 2.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29959 | 0.29959 | 0.29959 | 0.0 | 3.58 Other | | 0.09218 | | | 1.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120684 ave 120684 max 120684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120684 Ave neighs/atom = 60.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.041085817817, Press = -3.53154002167806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8481.8621 -8481.8621 -8555.8604 -8555.8604 286.38126 286.38126 23767.305 23767.305 -81.892515 -81.892515 25000 -8478.866 -8478.866 -8555.9547 -8555.9547 298.34102 298.34102 23767.46 23767.46 -133.39129 -133.39129 Loop time of 8.02226 on 1 procs for 1000 steps with 2000 atoms Performance: 10.770 ns/day, 2.228 hours/ns, 124.653 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4482 | 7.4482 | 7.4482 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 1.39 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.39093 | 0.39093 | 0.39093 | 0.0 | 4.87 Other | | 0.0716 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120620 ave 120620 max 120620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120620 Ave neighs/atom = 60.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.034567638272, Press = 2.95878992918036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8478.866 -8478.866 -8555.9547 -8555.9547 298.34102 298.34102 23767.46 23767.46 -133.39129 -133.39129 26000 -8481.279 -8481.279 -8557.0082 -8557.0082 293.07995 293.07995 23757.4 23757.4 669.21042 669.21042 Loop time of 8.12887 on 1 procs for 1000 steps with 2000 atoms Performance: 10.629 ns/day, 2.258 hours/ns, 123.018 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.716 | 7.716 | 7.716 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081793 | 0.081793 | 0.081793 | 0.0 | 1.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25936 | 0.25936 | 0.25936 | 0.0 | 3.19 Other | | 0.07166 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120510 ave 120510 max 120510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120510 Ave neighs/atom = 60.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.128102007256, Press = -0.243630708853822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8481.279 -8481.279 -8557.0082 -8557.0082 293.07995 293.07995 23757.4 23757.4 669.21042 669.21042 27000 -8481.5065 -8481.5065 -8556.5009 -8556.5009 290.23613 290.23613 23765.223 23765.223 41.624881 41.624881 Loop time of 8.31142 on 1 procs for 1000 steps with 2000 atoms Performance: 10.395 ns/day, 2.309 hours/ns, 120.316 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6496 | 7.6496 | 7.6496 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 1.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.478 | 0.478 | 0.478 | 0.0 | 5.75 Other | | 0.04171 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120620 ave 120620 max 120620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120620 Ave neighs/atom = 60.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.319792793253, Press = 2.29388382094994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8481.5065 -8481.5065 -8556.5009 -8556.5009 290.23613 290.23613 23765.223 23765.223 41.624881 41.624881 28000 -8481.5205 -8481.5205 -8557.6017 -8557.6017 294.44223 294.44223 23765.664 23765.664 -1.5087968 -1.5087968 Loop time of 8.31508 on 1 procs for 1000 steps with 2000 atoms Performance: 10.391 ns/day, 2.310 hours/ns, 120.263 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8537 | 7.8537 | 7.8537 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 1.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33805 | 0.33805 | 0.33805 | 0.0 | 4.07 Other | | 0.01139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120650 ave 120650 max 120650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120650 Ave neighs/atom = 60.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.343029317465, Press = -1.1798864896849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8481.5205 -8481.5205 -8557.6017 -8557.6017 294.44223 294.44223 23765.664 23765.664 -1.5087968 -1.5087968 29000 -8480.768 -8480.768 -8556.4514 -8556.4514 292.9028 292.9028 23769.293 23769.293 -168.30743 -168.30743 Loop time of 8.56544 on 1 procs for 1000 steps with 2000 atoms Performance: 10.087 ns/day, 2.379 hours/ns, 116.748 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0917 | 8.0917 | 8.0917 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14307 | 0.14307 | 0.14307 | 0.0 | 1.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25866 | 0.25866 | 0.25866 | 0.0 | 3.02 Other | | 0.07196 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120684 ave 120684 max 120684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120684 Ave neighs/atom = 60.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.346662300721, Press = 2.33433824329332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8480.768 -8480.768 -8556.4514 -8556.4514 292.9028 292.9028 23769.293 23769.293 -168.30743 -168.30743 30000 -8478.603 -8478.603 -8555.0588 -8555.0588 295.89162 295.89162 23759.648 23759.648 748.8472 748.8472 Loop time of 8.62598 on 1 procs for 1000 steps with 2000 atoms Performance: 10.016 ns/day, 2.396 hours/ns, 115.929 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1714 | 8.1714 | 8.1714 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39016 | 0.39016 | 0.39016 | 0.0 | 4.52 Other | | 0.04196 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3363 ave 3363 max 3363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120634 ave 120634 max 120634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120634 Ave neighs/atom = 60.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.338355694403, Press = -2.20925263628168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8478.603 -8478.603 -8555.0588 -8555.0588 295.89162 295.89162 23759.648 23759.648 748.8472 748.8472 31000 -8482.8726 -8482.8726 -8557.3169 -8557.3169 288.10716 288.10716 23767.841 23767.841 -348.35133 -348.35133 Loop time of 8.12416 on 1 procs for 1000 steps with 2000 atoms Performance: 10.635 ns/day, 2.257 hours/ns, 123.090 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6615 | 7.6615 | 7.6615 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 1.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23822 | 0.23822 | 0.23822 | 0.0 | 2.93 Other | | 0.122 | | | 1.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120730 ave 120730 max 120730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120730 Ave neighs/atom = 60.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.432500400305, Press = 3.36542925183629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8482.8726 -8482.8726 -8557.3169 -8557.3169 288.10716 288.10716 23767.841 23767.841 -348.35133 -348.35133 32000 -8477.8142 -8477.8142 -8554.4662 -8554.4662 296.65121 296.65121 23762.422 23762.422 856.40069 856.40069 Loop time of 8.46597 on 1 procs for 1000 steps with 2000 atoms Performance: 10.206 ns/day, 2.352 hours/ns, 118.120 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0972 | 8.0972 | 8.0972 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083393 | 0.083393 | 0.083393 | 0.0 | 0.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27289 | 0.27289 | 0.27289 | 0.0 | 3.22 Other | | 0.01246 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120612 ave 120612 max 120612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120612 Ave neighs/atom = 60.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.524297999474, Press = -0.79191052107505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8477.8142 -8477.8142 -8554.4662 -8554.4662 296.65121 296.65121 23762.422 23762.422 856.40069 856.40069 33000 -8481.9726 -8481.9726 -8556.2439 -8556.2439 287.43748 287.43748 23763.278 23763.278 225.32084 225.32084 Loop time of 9.83005 on 1 procs for 1000 steps with 2000 atoms Performance: 8.789 ns/day, 2.731 hours/ns, 101.729 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2971 | 9.2971 | 9.2971 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19509 | 0.19509 | 0.19509 | 0.0 | 1.98 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26531 | 0.26531 | 0.26531 | 0.0 | 2.70 Other | | 0.07255 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120626 ave 120626 max 120626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120626 Ave neighs/atom = 60.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.624822290134, Press = 1.51176273979544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8481.9726 -8481.9726 -8556.2439 -8556.2439 287.43748 287.43748 23763.278 23763.278 225.32084 225.32084 34000 -8479.4485 -8479.4485 -8556.4361 -8556.4361 297.94989 297.94989 23763.305 23763.305 269.81202 269.81202 Loop time of 9.5643 on 1 procs for 1000 steps with 2000 atoms Performance: 9.034 ns/day, 2.657 hours/ns, 104.555 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1287 | 9.1287 | 9.1287 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053041 | 0.053041 | 0.053041 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36938 | 0.36938 | 0.36938 | 0.0 | 3.86 Other | | 0.01312 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120620 ave 120620 max 120620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120620 Ave neighs/atom = 60.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.671111434551, Press = -0.462227709755679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8479.4485 -8479.4485 -8556.4361 -8556.4361 297.94989 297.94989 23763.305 23763.305 269.81202 269.81202 35000 -8481.926 -8481.926 -8558.0791 -8558.0791 294.72058 294.72058 23767.067 23767.067 -277.17382 -277.17382 Loop time of 9.36541 on 1 procs for 1000 steps with 2000 atoms Performance: 9.225 ns/day, 2.602 hours/ns, 106.776 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6946 | 8.6946 | 8.6946 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17231 | 0.17231 | 0.17231 | 0.0 | 1.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45661 | 0.45661 | 0.45661 | 0.0 | 4.88 Other | | 0.04183 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120726 ave 120726 max 120726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120726 Ave neighs/atom = 60.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.692197048988, Press = 1.21885600756576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8481.926 -8481.926 -8558.0791 -8558.0791 294.72058 294.72058 23767.067 23767.067 -277.17382 -277.17382 36000 -8478.2027 -8478.2027 -8557.1147 -8557.1147 305.39741 305.39741 23763.093 23763.093 361.48821 361.48821 Loop time of 9.15322 on 1 procs for 1000 steps with 2000 atoms Performance: 9.439 ns/day, 2.543 hours/ns, 109.251 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6397 | 8.6397 | 8.6397 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.24 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.41952 | 0.41952 | 0.41952 | 0.0 | 4.58 Other | | 0.07195 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120664 ave 120664 max 120664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120664 Ave neighs/atom = 60.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.791834898277, Press = -1.49301420205837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8478.2027 -8478.2027 -8557.1147 -8557.1147 305.39741 305.39741 23763.093 23763.093 361.48821 361.48821 37000 -8480.5839 -8480.5839 -8556.0172 -8556.0172 291.93476 291.93476 23784.29 23784.29 -1464.3444 -1464.3444 Loop time of 9.32744 on 1 procs for 1000 steps with 2000 atoms Performance: 9.263 ns/day, 2.591 hours/ns, 107.211 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9524 | 8.9524 | 8.9524 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14295 | 0.14295 | 0.14295 | 0.0 | 1.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 2.04 Other | | 0.04221 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120678 ave 120678 max 120678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120678 Ave neighs/atom = 60.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.778150185252, Press = 1.82120810209728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8480.5839 -8480.5839 -8556.0172 -8556.0172 291.93476 291.93476 23784.29 23784.29 -1464.3444 -1464.3444 38000 -8481.0393 -8481.0393 -8557.3617 -8557.3617 295.3756 295.3756 23754.692 23754.692 853.34878 853.34878 Loop time of 9.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 9.180 ns/day, 2.614 hours/ns, 106.246 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9043 | 8.9043 | 8.9043 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 1.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36273 | 0.36273 | 0.36273 | 0.0 | 3.85 Other | | 0.042 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120684 ave 120684 max 120684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120684 Ave neighs/atom = 60.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.775090558802, Press = -0.980970052625856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8481.0393 -8481.0393 -8557.3617 -8557.3617 295.3756 295.3756 23754.692 23754.692 853.34878 853.34878 39000 -8481.539 -8481.539 -8557.8455 -8557.8455 295.31384 295.31384 23788.343 23788.343 -1881.7092 -1881.7092 Loop time of 8.9172 on 1 procs for 1000 steps with 2000 atoms Performance: 9.689 ns/day, 2.477 hours/ns, 112.143 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3297 | 8.3297 | 8.3297 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073062 | 0.073062 | 0.073062 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43161 | 0.43161 | 0.43161 | 0.0 | 4.84 Other | | 0.08276 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120682 ave 120682 max 120682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120682 Ave neighs/atom = 60.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.785520962855, Press = 1.39506694489986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8481.539 -8481.539 -8557.8455 -8557.8455 295.31384 295.31384 23788.343 23788.343 -1881.7092 -1881.7092 40000 -8484.4334 -8484.4334 -8559.5891 -8559.5891 290.86018 290.86018 23715.401 23715.401 3725.3789 3725.3789 Loop time of 9.98155 on 1 procs for 1000 steps with 2000 atoms Performance: 8.656 ns/day, 2.773 hours/ns, 100.185 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3885 | 9.3885 | 9.3885 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 1.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.39728 | 0.39728 | 0.39728 | 0.0 | 3.98 Other | | 0.09237 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120660 ave 120660 max 120660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120660 Ave neighs/atom = 60.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.772068195042, Press = -1.1689004148818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8484.4334 -8484.4334 -8559.5891 -8559.5891 290.86018 290.86018 23715.401 23715.401 3725.3789 3725.3789 41000 -8481.2937 -8481.2937 -8558.1141 -8558.1141 297.30288 297.30288 23804.834 23804.834 -3232.7384 -3232.7384 Loop time of 9.13114 on 1 procs for 1000 steps with 2000 atoms Performance: 9.462 ns/day, 2.536 hours/ns, 109.515 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5349 | 8.5349 | 8.5349 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14262 | 0.14262 | 0.14262 | 0.0 | 1.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40171 | 0.40171 | 0.40171 | 0.0 | 4.40 Other | | 0.05193 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120850 ave 120850 max 120850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120850 Ave neighs/atom = 60.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.753588887709, Press = 1.56230109492716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8481.2937 -8481.2937 -8558.1141 -8558.1141 297.30288 297.30288 23804.834 23804.834 -3232.7384 -3232.7384 42000 -8484.3536 -8484.3536 -8557.4723 -8557.4723 282.9769 282.9769 23752.433 23752.433 796.5954 796.5954 Loop time of 9.13159 on 1 procs for 1000 steps with 2000 atoms Performance: 9.462 ns/day, 2.537 hours/ns, 109.510 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5826 | 8.5826 | 8.5826 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051572 | 0.051572 | 0.051572 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40907 | 0.40907 | 0.40907 | 0.0 | 4.48 Other | | 0.08834 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3257 ave 3257 max 3257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120432 ave 120432 max 120432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120432 Ave neighs/atom = 60.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.712802608819, Press = -0.01652821569968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8484.3536 -8484.3536 -8557.4723 -8557.4723 282.9769 282.9769 23752.433 23752.433 796.5954 796.5954 43000 -8480.0195 -8480.0195 -8557.1359 -8557.1359 298.44868 298.44868 23774.131 23774.131 -538.7168 -538.7168 Loop time of 8.85572 on 1 procs for 1000 steps with 2000 atoms Performance: 9.756 ns/day, 2.460 hours/ns, 112.921 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2477 | 8.2477 | 8.2477 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081594 | 0.081594 | 0.081594 | 0.0 | 0.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45451 | 0.45451 | 0.45451 | 0.0 | 5.13 Other | | 0.07185 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3263 ave 3263 max 3263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120698 ave 120698 max 120698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120698 Ave neighs/atom = 60.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.683823401849, Press = 0.470623938939434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8480.0195 -8480.0195 -8557.1359 -8557.1359 298.44868 298.44868 23774.131 23774.131 -538.7168 -538.7168 44000 -8482.8208 -8482.8208 -8556.5692 -8556.5692 285.41399 285.41399 23751.122 23751.122 1186.5473 1186.5473 Loop time of 9.24862 on 1 procs for 1000 steps with 2000 atoms Performance: 9.342 ns/day, 2.569 hours/ns, 108.124 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8182 | 8.8182 | 8.8182 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 1.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24685 | 0.24685 | 0.24685 | 0.0 | 2.67 Other | | 0.07139 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120628 ave 120628 max 120628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120628 Ave neighs/atom = 60.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.666850816353, Press = 0.0666596945685943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8482.8208 -8482.8208 -8556.5692 -8556.5692 285.41399 285.41399 23751.122 23751.122 1186.5473 1186.5473 45000 -8479.143 -8479.143 -8555.9657 -8555.9657 297.31171 297.31171 23798.062 23798.062 -2328.2554 -2328.2554 Loop time of 8.99197 on 1 procs for 1000 steps with 2000 atoms Performance: 9.609 ns/day, 2.498 hours/ns, 111.210 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3996 | 8.3996 | 8.3996 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 1.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43831 | 0.43831 | 0.43831 | 0.0 | 4.87 Other | | 0.04156 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120742 ave 120742 max 120742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120742 Ave neighs/atom = 60.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.652712434175, Press = 0.0686896297861479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8479.143 -8479.143 -8555.9657 -8555.9657 297.31171 297.31171 23798.062 23798.062 -2328.2554 -2328.2554 46000 -8479.9938 -8479.9938 -8557.6007 -8557.6007 300.34652 300.34652 23719.916 23719.916 3662.7913 3662.7913 Loop time of 8.53032 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.370 hours/ns, 117.229 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0039 | 8.0039 | 8.0039 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083008 | 0.083008 | 0.083008 | 0.0 | 0.97 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.37144 | 0.37144 | 0.37144 | 0.0 | 4.35 Other | | 0.07199 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120436 ave 120436 max 120436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120436 Ave neighs/atom = 60.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.676116859021, Press = 1.24694802500924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8479.9938 -8479.9938 -8557.6007 -8557.6007 300.34652 300.34652 23719.916 23719.916 3662.7913 3662.7913 47000 -8482.4403 -8482.4403 -8557.4705 -8557.4705 290.37469 290.37469 23803.956 23803.956 -3132.5331 -3132.5331 Loop time of 8.31702 on 1 procs for 1000 steps with 2000 atoms Performance: 10.388 ns/day, 2.310 hours/ns, 120.235 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8613 | 7.8613 | 7.8613 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10294 | 0.10294 | 0.10294 | 0.0 | 1.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34021 | 0.34021 | 0.34021 | 0.0 | 4.09 Other | | 0.01251 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120924 ave 120924 max 120924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120924 Ave neighs/atom = 60.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.747149859357, Press = -0.354068729881387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8482.4403 -8482.4403 -8557.4705 -8557.4705 290.37469 290.37469 23803.956 23803.956 -3132.5331 -3132.5331 48000 -8479.7767 -8479.7767 -8557.7898 -8557.7898 301.91862 301.91862 23738.562 23738.562 2117.9065 2117.9065 Loop time of 8.29374 on 1 procs for 1000 steps with 2000 atoms Performance: 10.417 ns/day, 2.304 hours/ns, 120.573 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9886 | 7.9886 | 7.9886 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086929 | 0.086929 | 0.086929 | 0.0 | 1.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 2.22 Other | | 0.03439 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120482 ave 120482 max 120482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120482 Ave neighs/atom = 60.241 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800699471798, Press = 0.816574725340255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8479.7767 -8479.7767 -8557.7898 -8557.7898 301.91862 301.91862 23738.562 23738.562 2117.9065 2117.9065 49000 -8483.4151 -8483.4151 -8558.4921 -8558.4921 290.55578 290.55578 23787.388 23787.388 -2058.552 -2058.552 Loop time of 7.58513 on 1 procs for 1000 steps with 2000 atoms Performance: 11.391 ns/day, 2.107 hours/ns, 131.837 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.221 | 7.221 | 7.221 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063687 | 0.063687 | 0.063687 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25739 | 0.25739 | 0.25739 | 0.0 | 3.39 Other | | 0.04301 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120826 ave 120826 max 120826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120826 Ave neighs/atom = 60.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.820826724525, Press = 0.0436807725541752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8483.4151 -8483.4151 -8558.4921 -8558.4921 290.55578 290.55578 23787.388 23787.388 -2058.552 -2058.552 50000 -8476.8993 -8476.8993 -8555.1451 -8555.1451 302.8194 302.8194 23751.729 23751.729 1536.2771 1536.2771 Loop time of 7.95891 on 1 procs for 1000 steps with 2000 atoms Performance: 10.856 ns/day, 2.211 hours/ns, 125.645 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5613 | 7.5613 | 7.5613 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062938 | 0.062938 | 0.062938 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31254 | 0.31254 | 0.31254 | 0.0 | 3.93 Other | | 0.02208 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120526 ave 120526 max 120526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120526 Ave neighs/atom = 60.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.874216765849, Press = 0.75630547455948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8476.8993 -8476.8993 -8555.1451 -8555.1451 302.8194 302.8194 23751.729 23751.729 1536.2771 1536.2771 51000 -8482.1365 -8482.1365 -8559.6865 -8559.6865 300.12636 300.12636 23792.907 23792.907 -2608.9692 -2608.9692 Loop time of 7.74813 on 1 procs for 1000 steps with 2000 atoms Performance: 11.151 ns/day, 2.152 hours/ns, 129.063 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1428 | 7.1428 | 7.1428 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 1.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.44099 | 0.44099 | 0.44099 | 0.0 | 5.69 Other | | 0.04151 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906273674814, Press = -0.264350096494566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8482.1365 -8482.1365 -8559.6865 -8559.6865 300.12636 300.12636 23792.907 23792.907 -2608.9692 -2608.9692 52000 -8481.8288 -8481.8288 -8557.0733 -8557.0733 291.20413 291.20413 23710.711 23710.711 4347.4473 4347.4473 Loop time of 8.3768 on 1 procs for 1000 steps with 2000 atoms Performance: 10.314 ns/day, 2.327 hours/ns, 119.377 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0221 | 8.0221 | 8.0221 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042234 | 0.042234 | 0.042234 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25064 | 0.25064 | 0.25064 | 0.0 | 2.99 Other | | 0.06181 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120576 ave 120576 max 120576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120576 Ave neighs/atom = 60.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930533994652, Press = 0.934908882820056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8481.8288 -8481.8288 -8557.0733 -8557.0733 291.20413 291.20413 23710.711 23710.711 4347.4473 4347.4473 53000 -8481.4011 -8481.4011 -8558.0205 -8558.0205 296.52489 296.52489 23831.573 23831.573 -5457.2797 -5457.2797 Loop time of 8.36555 on 1 procs for 1000 steps with 2000 atoms Performance: 10.328 ns/day, 2.324 hours/ns, 119.538 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8303 | 7.8303 | 7.8303 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11442 | 0.11442 | 0.11442 | 0.0 | 1.37 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.40917 | 0.40917 | 0.40917 | 0.0 | 4.89 Other | | 0.01167 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120912 ave 120912 max 120912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120912 Ave neighs/atom = 60.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.94292750366, Press = -0.503644406105281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8481.4011 -8481.4011 -8558.0205 -8558.0205 296.52489 296.52489 23831.573 23831.573 -5457.2797 -5457.2797 54000 -8484.2701 -8484.2701 -8557.5561 -8557.5561 283.6243 283.6243 23728.851 23728.851 2741.6069 2741.6069 Loop time of 9.56409 on 1 procs for 1000 steps with 2000 atoms Performance: 9.034 ns/day, 2.657 hours/ns, 104.558 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9808 | 8.9808 | 8.9808 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081987 | 0.081987 | 0.081987 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42959 | 0.42959 | 0.42959 | 0.0 | 4.49 Other | | 0.07171 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120364 ave 120364 max 120364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120364 Ave neighs/atom = 60.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944005256002, Press = 1.0463177201723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8484.2701 -8484.2701 -8557.5561 -8557.5561 283.6243 283.6243 23728.851 23728.851 2741.6069 2741.6069 55000 -8480.3889 -8480.3889 -8555.0064 -8555.0064 288.77769 288.77769 23778.279 23778.279 -859.26264 -859.26264 Loop time of 8.72391 on 1 procs for 1000 steps with 2000 atoms Performance: 9.904 ns/day, 2.423 hours/ns, 114.628 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2611 | 8.2611 | 8.2611 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 1.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30909 | 0.30909 | 0.30909 | 0.0 | 3.54 Other | | 0.04144 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120798 ave 120798 max 120798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120798 Ave neighs/atom = 60.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.929439582305, Press = 0.192529567990031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8480.3889 -8480.3889 -8555.0064 -8555.0064 288.77769 288.77769 23778.279 23778.279 -859.26264 -859.26264 56000 -8483.4241 -8483.4241 -8558.9449 -8558.9449 292.27316 292.27316 23761.058 23761.058 -10.779797 -10.779797 Loop time of 9.14623 on 1 procs for 1000 steps with 2000 atoms Performance: 9.447 ns/day, 2.541 hours/ns, 109.335 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.574 | 8.574 | 8.574 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12265 | 0.12265 | 0.12265 | 0.0 | 1.34 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39789 | 0.39789 | 0.39789 | 0.0 | 4.35 Other | | 0.05167 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120610 ave 120610 max 120610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120610 Ave neighs/atom = 60.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942562953364, Press = 0.515455783611084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8483.4241 -8483.4241 -8558.9449 -8558.9449 292.27316 292.27316 23761.058 23761.058 -10.779797 -10.779797 57000 -8478.7715 -8478.7715 -8554.1825 -8554.1825 291.84848 291.84848 23768.989 23768.989 184.69861 184.69861 Loop time of 9.25874 on 1 procs for 1000 steps with 2000 atoms Performance: 9.332 ns/day, 2.572 hours/ns, 108.006 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6754 | 8.6754 | 8.6754 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 1.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34886 | 0.34886 | 0.34886 | 0.0 | 3.77 Other | | 0.07202 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120710 ave 120710 max 120710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120710 Ave neighs/atom = 60.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.969218093389, Press = -0.224378830514255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8478.7715 -8478.7715 -8554.1825 -8554.1825 291.84848 291.84848 23768.989 23768.989 184.69861 184.69861 58000 -8482.3713 -8482.3713 -8558.5211 -8558.5211 294.70781 294.70781 23775.312 23775.312 -1072.1221 -1072.1221 Loop time of 9.32441 on 1 procs for 1000 steps with 2000 atoms Performance: 9.266 ns/day, 2.590 hours/ns, 107.245 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7921 | 8.7921 | 8.7921 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08396 | 0.08396 | 0.08396 | 0.0 | 0.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.37502 | 0.37502 | 0.37502 | 0.0 | 4.02 Other | | 0.07327 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120612 ave 120612 max 120612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120612 Ave neighs/atom = 60.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.011985250211, Press = 1.45614586555896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8482.3713 -8482.3713 -8558.5211 -8558.5211 294.70781 294.70781 23775.312 23775.312 -1072.1221 -1072.1221 59000 -8477.7727 -8477.7727 -8555.2317 -8555.2317 299.77441 299.77441 23750.209 23750.209 1484.5183 1484.5183 Loop time of 9.65712 on 1 procs for 1000 steps with 2000 atoms Performance: 8.947 ns/day, 2.683 hours/ns, 103.551 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8357 | 8.8357 | 8.8357 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1747 | 0.1747 | 0.1747 | 0.0 | 1.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.57424 | 0.57424 | 0.57424 | 0.0 | 5.95 Other | | 0.07241 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120586 ave 120586 max 120586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120586 Ave neighs/atom = 60.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.052839628112, Press = -1.09911703175151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8477.7727 -8477.7727 -8555.2317 -8555.2317 299.77441 299.77441 23750.209 23750.209 1484.5183 1484.5183 60000 -8481.8564 -8481.8564 -8556.6883 -8556.6883 289.60757 289.60757 23780.939 23780.939 -1192.7988 -1192.7988 Loop time of 9.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 9.547 ns/day, 2.514 hours/ns, 110.503 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4735 | 8.4735 | 8.4735 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052105 | 0.052105 | 0.052105 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.47047 | 0.47047 | 0.47047 | 0.0 | 5.20 Other | | 0.05342 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120794 ave 120794 max 120794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120794 Ave neighs/atom = 60.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.069827456175, Press = 1.22365099362057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8481.8564 -8481.8564 -8556.6883 -8556.6883 289.60757 289.60757 23780.939 23780.939 -1192.7988 -1192.7988 61000 -8481.5626 -8481.5626 -8555.1786 -8555.1786 284.90142 284.90142 23754.061 23754.061 1198.321 1198.321 Loop time of 8.64734 on 1 procs for 1000 steps with 2000 atoms Performance: 9.992 ns/day, 2.402 hours/ns, 115.642 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9856 | 7.9856 | 7.9856 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1418 | 0.1418 | 0.1418 | 0.0 | 1.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47858 | 0.47858 | 0.47858 | 0.0 | 5.53 Other | | 0.04135 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120510 ave 120510 max 120510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120510 Ave neighs/atom = 60.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23765.0171858919 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0