# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00101614 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144221.835764993 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144221.835764993*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144221.835764993 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -202.86614 -202.86614 -354.39869 -354.39869 293.15 293.15 144221.84 144221.84 1122.2608 1122.2608 1000 -58.787244 -58.787244 -199.42137 -199.42137 272.06625 272.06625 199960.39 199960.39 1825.5383 1825.5383 Loop time of 251.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.344 ns/day, 69.749 hours/ns, 3.983 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.08 | 246.08 | 246.08 | 0.0 | 98.00 Neigh | 4.2141 | 4.2141 | 4.2141 | 0.0 | 1.68 Comm | 0.30476 | 0.30476 | 0.30476 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.42091 | 0.42091 | 0.42091 | 0.0 | 0.17 Other | | 0.07614 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17544 ave 17544 max 17544 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: 3.56594e+06 ave 3.56594e+06 max 3.56594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3565938 Ave neighs/atom = 891.485 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58.787244 -58.787244 -199.42137 -199.42137 272.06625 272.06625 199960.39 199960.39 1825.5383 1825.5383 2000 0.53345302 0.53345302 -151.05406 -151.05406 293.25633 293.25633 264393.54 264393.54 863.48012 863.48012 Loop time of 180.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.035 hours/ns, 5.552 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.72 | 175.72 | 175.72 | 0.0 | 97.55 Neigh | 3.5899 | 3.5899 | 3.5899 | 0.0 | 1.99 Comm | 0.34915 | 0.34915 | 0.34915 | 0.0 | 0.19 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.38771 | 0.38771 | 0.38771 | 0.0 | 0.22 Other | | 0.0781 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15294 ave 15294 max 15294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.69568e+06 ave 2.69568e+06 max 2.69568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2695680 Ave neighs/atom = 673.92 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 0.53345302 0.53345302 -151.05406 -151.05406 293.25633 293.25633 264393.54 264393.54 863.48012 863.48012 3000 31.972581 31.972581 -122.13641 -122.13641 298.13429 298.13429 325547.5 325547.5 558.34583 558.34583 Loop time of 135.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.711 hours/ns, 7.366 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.47 | 132.47 | 132.47 | 0.0 | 97.58 Neigh | 2.5904 | 2.5904 | 2.5904 | 0.0 | 1.91 Comm | 0.27928 | 0.27928 | 0.27928 | 0.0 | 0.21 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 0.27 Other | | 0.04524 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13739 ave 13739 max 13739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.1751e+06 ave 2.1751e+06 max 2.1751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2175096 Ave neighs/atom = 543.774 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 31.972581 31.972581 -122.13641 -122.13641 298.13429 298.13429 325547.5 325547.5 558.34583 558.34583 4000 50.288696 50.288696 -102.04777 -102.04777 294.70523 294.70523 390146.63 390146.63 416.63823 416.63823 Loop time of 110.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.662 hours/ns, 9.059 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.45 | 107.45 | 107.45 | 0.0 | 97.34 Neigh | 2.1713 | 2.1713 | 2.1713 | 0.0 | 1.97 Comm | 0.25014 | 0.25014 | 0.25014 | 0.0 | 0.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.4736 | 0.4736 | 0.4736 | 0.0 | 0.43 Other | | 0.04142 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12559 ave 12559 max 12559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80967e+06 ave 1.80967e+06 max 1.80967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1809666 Ave neighs/atom = 452.416 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 50.288696 50.288696 -102.04777 -102.04777 294.70523 294.70523 390146.63 390146.63 416.63823 416.63823 5000 66.116014 66.116014 -86.964922 -86.964922 296.14545 296.14545 462962.04 462962.04 307.79752 307.79752 Loop time of 99.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.690 hours/ns, 10.032 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.953 | 96.953 | 96.953 | 0.0 | 97.26 Neigh | 2.012 | 2.012 | 2.012 | 0.0 | 2.02 Comm | 0.19655 | 0.19655 | 0.19655 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.46482 | 0.46482 | 0.46482 | 0.0 | 0.47 Other | | 0.05699 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11576 ave 11576 max 11576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52475e+06 ave 1.52475e+06 max 1.52475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1524746 Ave neighs/atom = 381.187 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.632567322091, Press = 307.992175769396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 66.116014 66.116014 -86.964922 -86.964922 296.14545 296.14545 462962.04 462962.04 307.79752 307.79752 6000 78.039675 78.039675 -74.01226 -74.01226 294.15478 294.15478 547115.48 547115.48 269.62301 269.62301 Loop time of 77.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.510 hours/ns, 12.914 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.387 | 75.387 | 75.387 | 0.0 | 97.35 Neigh | 1.3975 | 1.3975 | 1.3975 | 0.0 | 1.80 Comm | 0.18521 | 0.18521 | 0.18521 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39131 | 0.39131 | 0.39131 | 0.0 | 0.51 Other | | 0.07466 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29426e+06 ave 1.29426e+06 max 1.29426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1294262 Ave neighs/atom = 323.565 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.24718601002, Press = 292.926427247023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 78.039675 78.039675 -74.01226 -74.01226 294.15478 294.15478 547115.48 547115.48 269.62301 269.62301 7000 89.877491 89.877491 -61.960831 -61.960831 293.74153 293.74153 645628.66 645628.66 235.49899 235.49899 Loop time of 61.226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.331 | 59.331 | 59.331 | 0.0 | 96.91 Neigh | 1.3239 | 1.3239 | 1.3239 | 0.0 | 2.16 Comm | 0.18354 | 0.18354 | 0.18354 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35673 | 0.35673 | 0.35673 | 0.0 | 0.58 Other | | 0.03033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844 ave 9844 max 9844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.08908e+06 ave 1.08908e+06 max 1.08908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1089078 Ave neighs/atom = 272.269 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254320676256, Press = 270.77656785781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 89.877491 89.877491 -61.960831 -61.960831 293.74153 293.74153 645628.66 645628.66 235.49899 235.49899 8000 95.860349 95.860349 -53.67217 -53.67217 289.2808 289.2808 760380.46 760380.46 189.69747 189.69747 Loop time of 55.9614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.545 hours/ns, 17.869 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.273 | 54.273 | 54.273 | 0.0 | 96.98 Neigh | 1.0332 | 1.0332 | 1.0332 | 0.0 | 1.85 Comm | 0.18536 | 0.18536 | 0.18536 | 0.0 | 0.33 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.42779 | 0.42779 | 0.42779 | 0.0 | 0.76 Other | | 0.04216 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9154 ave 9154 max 9154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929704 ave 929704 max 929704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929704 Ave neighs/atom = 232.426 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160470675571, Press = 249.833897019416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 95.860349 95.860349 -53.67217 -53.67217 289.2808 289.2808 760380.46 760380.46 189.69747 189.69747 9000 106.92688 106.92688 -46.169357 -46.169357 296.17506 296.17506 894611.42 894611.42 156.38166 156.38166 Loop time of 42.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.805 hours/ns, 23.531 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.118 | 41.118 | 41.118 | 0.0 | 96.76 Neigh | 0.79711 | 0.79711 | 0.79711 | 0.0 | 1.88 Comm | 0.13972 | 0.13972 | 0.13972 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3578 | 0.3578 | 0.3578 | 0.0 | 0.84 Other | | 0.08419 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792704 ave 792704 max 792704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792704 Ave neighs/atom = 198.176 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161959008595, Press = 231.468610285786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 106.92688 106.92688 -46.169357 -46.169357 296.17506 296.17506 894611.42 894611.42 156.38166 156.38166 10000 112.14626 112.14626 -38.675724 -38.675724 291.77535 291.77535 1054175.5 1054175.5 139.40716 139.40716 Loop time of 39.8401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.067 hours/ns, 25.100 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.206 | 38.206 | 38.206 | 0.0 | 95.90 Neigh | 0.95391 | 0.95391 | 0.95391 | 0.0 | 2.39 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.33 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.52228 | 0.52228 | 0.52228 | 0.0 | 1.31 Other | | 0.02729 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7964 ave 7964 max 7964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 674280 ave 674280 max 674280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674280 Ave neighs/atom = 168.57 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.185581066694, Press = 215.940190836223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 112.14626 112.14626 -38.675724 -38.675724 291.77535 291.77535 1054175.5 1054175.5 139.40716 139.40716 11000 115.93965 115.93965 -32.762786 -32.762786 287.67495 287.67495 1238786 1238786 119.46924 119.46924 Loop time of 33.728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.649 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.29 | 32.29 | 32.29 | 0.0 | 95.74 Neigh | 0.86038 | 0.86038 | 0.86038 | 0.0 | 2.55 Comm | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.46 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.39502 | 0.39502 | 0.39502 | 0.0 | 1.17 Other | | 0.02692 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7346 ave 7346 max 7346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569822 ave 569822 max 569822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569822 Ave neighs/atom = 142.456 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300654395901, Press = 201.343531287801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 115.93965 115.93965 -32.762786 -32.762786 287.67495 287.67495 1238786 1238786 119.46924 119.46924 12000 118.50851 118.50851 -28.43613 -28.43613 284.27437 284.27437 1457107 1457107 98.949533 98.949533 Loop time of 26.3597 on 1 procs for 1000 steps with 4000 atoms Performance: 3.278 ns/day, 7.322 hours/ns, 37.937 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.291 | 25.291 | 25.291 | 0.0 | 95.94 Neigh | 0.63273 | 0.63273 | 0.63273 | 0.0 | 2.40 Comm | 0.086344 | 0.086344 | 0.086344 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.32379 | 0.32379 | 0.32379 | 0.0 | 1.23 Other | | 0.02617 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6872 ave 6872 max 6872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487932 ave 487932 max 487932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487932 Ave neighs/atom = 121.983 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155992618166, Press = 188.426853552663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 118.50851 118.50851 -28.43613 -28.43613 284.27437 284.27437 1457107 1457107 98.949533 98.949533 13000 126.28961 126.28961 -24.476726 -24.476726 291.6677 291.6677 1713611.3 1713611.3 86.820178 86.820178 Loop time of 23.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.705 ns/day, 6.478 hours/ns, 42.879 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.158 | 22.158 | 22.158 | 0.0 | 95.01 Neigh | 0.68489 | 0.68489 | 0.68489 | 0.0 | 2.94 Comm | 0.093499 | 0.093499 | 0.093499 | 0.0 | 0.40 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.34944 | 0.34944 | 0.34944 | 0.0 | 1.50 Other | | 0.03584 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6381 ave 6381 max 6381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414224 ave 414224 max 414224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414224 Ave neighs/atom = 103.556 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.075136554539, Press = 176.738732404522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 126.28961 126.28961 -24.476726 -24.476726 291.6677 291.6677 1713611.3 1713611.3 86.820178 86.820178 14000 130.51077 130.51077 -20.402217 -20.402217 291.95142 291.95142 2018064.4 2018064.4 75.079308 75.079308 Loop time of 19.4162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.503 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.279 | 18.279 | 18.279 | 0.0 | 94.14 Neigh | 0.63456 | 0.63456 | 0.63456 | 0.0 | 3.27 Comm | 0.078458 | 0.078458 | 0.078458 | 0.0 | 0.40 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.3719 | 0.3719 | 0.3719 | 0.0 | 1.92 Other | | 0.05188 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5983 ave 5983 max 5983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352074 ave 352074 max 352074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352074 Ave neighs/atom = 88.0185 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.038051350347, Press = 166.2643436824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 130.51077 130.51077 -20.402217 -20.402217 291.95142 291.95142 2018064.4 2018064.4 75.079308 75.079308 15000 133.29814 133.29814 -18.02362 -18.02362 292.7422 292.7422 2376781.4 2376781.4 63.659088 63.659088 Loop time of 17.8326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.845 ns/day, 4.953 hours/ns, 56.077 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.778 | 16.778 | 16.778 | 0.0 | 94.08 Neigh | 0.52479 | 0.52479 | 0.52479 | 0.0 | 2.94 Comm | 0.075377 | 0.075377 | 0.075377 | 0.0 | 0.42 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.40475 | 0.40475 | 0.40475 | 0.0 | 2.27 Other | | 0.05008 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529 ave 5529 max 5529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297448 ave 297448 max 297448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297448 Ave neighs/atom = 74.362 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.069453304166, Press = 156.697855098814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 133.29814 133.29814 -18.02362 -18.02362 292.7422 292.7422 2376781.4 2376781.4 63.659088 63.659088 16000 136.97432 136.97432 -15.269342 -15.269342 294.52568 294.52568 2795781 2795781 54.77981 54.77981 Loop time of 12.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 6.743 ns/day, 3.559 hours/ns, 78.043 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.948 | 11.948 | 11.948 | 0.0 | 93.24 Neigh | 0.41792 | 0.41792 | 0.41792 | 0.0 | 3.26 Comm | 0.084177 | 0.084177 | 0.084177 | 0.0 | 0.66 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3391 | 0.3391 | 0.3391 | 0.0 | 2.65 Other | | 0.02469 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5165 ave 5165 max 5165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253042 ave 253042 max 253042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253042 Ave neighs/atom = 63.2605 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.101727749398, Press = 147.890309677839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 136.97432 136.97432 -15.269342 -15.269342 294.52568 294.52568 2795781 2795781 54.77981 54.77981 17000 138.22686 138.22686 -13.27048 -13.27048 293.08188 293.08188 3293630.9 3293630.9 47.27418 47.27418 Loop time of 14.1963 on 1 procs for 1000 steps with 4000 atoms Performance: 6.086 ns/day, 3.943 hours/ns, 70.441 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 92.54 Neigh | 0.49164 | 0.49164 | 0.49164 | 0.0 | 3.46 Comm | 0.067613 | 0.067613 | 0.067613 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42604 | 0.42604 | 0.42604 | 0.0 | 3.00 Other | | 0.07357 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215774 ave 215774 max 215774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215774 Ave neighs/atom = 53.9435 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106127959582, Press = 139.883510112792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 138.22686 138.22686 -13.27048 -13.27048 293.08188 293.08188 3293630.9 3293630.9 47.27418 47.27418 18000 141.27192 141.27192 -10.870916 -10.870916 294.33064 294.33064 3879107.6 3879107.6 41.008612 41.008612 Loop time of 11.8545 on 1 procs for 1000 steps with 4000 atoms Performance: 7.288 ns/day, 3.293 hours/ns, 84.356 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 92.02 Neigh | 0.46911 | 0.46911 | 0.46911 | 0.0 | 3.96 Comm | 0.064522 | 0.064522 | 0.064522 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3748 | 0.3748 | 0.3748 | 0.0 | 3.16 Other | | 0.03729 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183210 ave 183210 max 183210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183210 Ave neighs/atom = 45.8025 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.103311544371, Press = 132.527533492289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 141.27192 141.27192 -10.870916 -10.870916 294.33064 294.33064 3879107.6 3879107.6 41.008612 41.008612 19000 140.49648 140.49648 -9.8193667 -9.8193667 290.7962 290.7962 4566581.1 4566581.1 33.544724 33.544724 Loop time of 12.4372 on 1 procs for 1000 steps with 4000 atoms Performance: 6.947 ns/day, 3.455 hours/ns, 80.404 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 91.12 Neigh | 0.53561 | 0.53561 | 0.53561 | 0.0 | 4.31 Comm | 0.090107 | 0.090107 | 0.090107 | 0.0 | 0.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44201 | 0.44201 | 0.44201 | 0.0 | 3.55 Other | | 0.03702 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4188 ave 4188 max 4188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156070 ave 156070 max 156070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156070 Ave neighs/atom = 39.0175 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121165315614, Press = 125.748423720092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 140.49648 140.49648 -9.8193667 -9.8193667 290.7962 290.7962 4566581.1 4566581.1 33.544724 33.544724 20000 143.35147 143.35147 -8.3720975 -8.3720975 293.51953 293.51953 5380347.2 5380347.2 29.167168 29.167168 Loop time of 9.69139 on 1 procs for 1000 steps with 4000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.184 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6651 | 8.6651 | 8.6651 | 0.0 | 89.41 Neigh | 0.46604 | 0.46604 | 0.46604 | 0.0 | 4.81 Comm | 0.071765 | 0.071765 | 0.071765 | 0.0 | 0.74 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.43906 | 0.43906 | 0.43906 | 0.0 | 4.53 Other | | 0.04937 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3886 ave 3886 max 3886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131796 ave 131796 max 131796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131796 Ave neighs/atom = 32.949 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133282474357, Press = 119.532221472714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 143.35147 143.35147 -8.3720975 -8.3720975 293.51953 293.51953 5380347.2 5380347.2 29.167168 29.167168 21000 144.48671 144.48671 -7.0149984 -7.0149984 293.09034 293.09034 6332664.1 6332664.1 25.014701 25.014701 Loop time of 7.18677 on 1 procs for 1000 steps with 4000 atoms Performance: 12.022 ns/day, 1.996 hours/ns, 139.145 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3753 | 6.3753 | 6.3753 | 0.0 | 88.71 Neigh | 0.34851 | 0.34851 | 0.34851 | 0.0 | 4.85 Comm | 0.057086 | 0.057086 | 0.057086 | 0.0 | 0.79 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.36767 | 0.36767 | 0.36767 | 0.0 | 5.12 Other | | 0.03814 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111286 ave 111286 max 111286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111286 Ave neighs/atom = 27.8215 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.113156688864, Press = 113.782879233587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 144.48671 144.48671 -7.0149984 -7.0149984 293.09034 293.09034 6332664.1 6332664.1 25.014701 25.014701 22000 145.39064 145.39064 -5.8531018 -5.8531018 292.59127 292.59127 7457254.7 7457254.7 21.130139 21.130139 Loop time of 6.45077 on 1 procs for 1000 steps with 4000 atoms Performance: 13.394 ns/day, 1.792 hours/ns, 155.020 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6754 | 5.6754 | 5.6754 | 0.0 | 87.98 Neigh | 0.37495 | 0.37495 | 0.37495 | 0.0 | 5.81 Comm | 0.080847 | 0.080847 | 0.080847 | 0.0 | 1.25 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.2965 | 0.2965 | 0.2965 | 0.0 | 4.60 Other | | 0.02297 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94756 ave 94756 max 94756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94756 Ave neighs/atom = 23.689 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118784199117, Press = 108.480320159595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 145.39064 145.39064 -5.8531018 -5.8531018 292.59127 292.59127 7457254.7 7457254.7 21.130139 21.130139 23000 149.06725 149.06725 -5.089994 -5.089994 298.22764 298.22764 8777201.2 8777201.2 18.491154 18.491154 Loop time of 5.56868 on 1 procs for 1000 steps with 4000 atoms Performance: 15.515 ns/day, 1.547 hours/ns, 179.576 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7937 | 4.7937 | 4.7937 | 0.0 | 86.08 Neigh | 0.34327 | 0.34327 | 0.34327 | 0.0 | 6.16 Comm | 0.051506 | 0.051506 | 0.051506 | 0.0 | 0.92 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35786 | 0.35786 | 0.35786 | 0.0 | 6.43 Other | | 0.02226 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80390 ave 80390 max 80390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80390 Ave neighs/atom = 20.0975 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124731188292, Press = 103.571526654388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 149.06725 149.06725 -5.089994 -5.089994 298.22764 298.22764 8777201.2 8777201.2 18.491154 18.491154 24000 148.70307 148.70307 -4.472409 -4.472409 296.32834 296.32834 10322077 10322077 15.641269 15.641269 Loop time of 5.29646 on 1 procs for 1000 steps with 4000 atoms Performance: 16.313 ns/day, 1.471 hours/ns, 188.805 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4468 | 4.4468 | 4.4468 | 0.0 | 83.96 Neigh | 0.37485 | 0.37485 | 0.37485 | 0.0 | 7.08 Comm | 0.071176 | 0.071176 | 0.071176 | 0.0 | 1.34 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.36877 | 0.36877 | 0.36877 | 0.0 | 6.96 Other | | 0.03485 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 17.0465 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.09131195564, Press = 99.0192580373656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 148.70307 148.70307 -4.472409 -4.472409 296.32834 296.32834 10322077 10322077 15.641269 15.641269 25000 145.4767 145.4767 -3.8369282 -3.8369282 288.85734 288.85734 12144906 12144906 13.035729 13.035729 Loop time of 4.28404 on 1 procs for 1000 steps with 4000 atoms Performance: 20.168 ns/day, 1.190 hours/ns, 233.425 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5593 | 3.5593 | 3.5593 | 0.0 | 83.08 Neigh | 0.27282 | 0.27282 | 0.27282 | 0.0 | 6.37 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 1.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37423 | 0.37423 | 0.37423 | 0.0 | 8.74 Other | | 0.02772 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2775 ave 2775 max 2775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57610 ave 57610 max 57610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57610 Ave neighs/atom = 14.4025 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.071716331225, Press = 94.8026194221142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.04 | 25.04 | 25.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 145.4767 145.4767 -3.8369282 -3.8369282 288.85734 288.85734 12144906 12144906 13.035729 13.035729 26000 147.1399 147.1399 -3.2251618 -3.2251618 290.8914 290.8914 14271159 14271159 11.081136 11.081136 Loop time of 4.22401 on 1 procs for 1000 steps with 4000 atoms Performance: 20.455 ns/day, 1.173 hours/ns, 236.742 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4309 | 3.4309 | 3.4309 | 0.0 | 81.22 Neigh | 0.29573 | 0.29573 | 0.29573 | 0.0 | 7.00 Comm | 0.047586 | 0.047586 | 0.047586 | 0.0 | 1.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.42295 | 0.42295 | 0.42295 | 0.0 | 10.01 Other | | 0.02685 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2587 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49074 ave 49074 max 49074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49074 Ave neighs/atom = 12.2685 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.96545384408, Press = 90.881261262124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 147.1399 147.1399 -3.2251618 -3.2251618 290.8914 290.8914 14271159 14271159 11.081136 11.081136 27000 149.15775 149.15775 -2.4606967 -2.4606967 293.31617 293.31617 16772542 16772542 9.6675118 9.6675118 Loop time of 7.0971 on 1 procs for 1000 steps with 4000 atoms Performance: 12.174 ns/day, 1.971 hours/ns, 140.903 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5751 | 5.5751 | 5.5751 | 0.0 | 78.55 Neigh | 0.5211 | 0.5211 | 0.5211 | 0.0 | 7.34 Comm | 0.087 | 0.087 | 0.087 | 0.0 | 1.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.83225 | 0.83225 | 0.83225 | 0.0 | 11.73 Other | | 0.08165 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2436 ave 2436 max 2436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41966 ave 41966 max 41966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41966 Ave neighs/atom = 10.4915 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927466244147, Press = 87.2357235514151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.06 | 25.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 149.15775 149.15775 -2.4606967 -2.4606967 293.31617 293.31617 16772542 16772542 9.6675118 9.6675118 28000 148.48056 148.48056 -2.3814354 -2.3814354 291.85275 291.85275 19720841 19720841 8.093674 8.093674 Loop time of 2.61438 on 1 procs for 1000 steps with 4000 atoms Performance: 33.048 ns/day, 0.726 hours/ns, 382.500 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0533 | 2.0533 | 2.0533 | 0.0 | 78.54 Neigh | 0.18345 | 0.18345 | 0.18345 | 0.0 | 7.02 Comm | 0.044321 | 0.044321 | 0.044321 | 0.0 | 1.70 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28684 | 0.28684 | 0.28684 | 0.0 | 10.97 Other | | 0.0464 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2293 ave 2293 max 2293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35968 ave 35968 max 35968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35968 Ave neighs/atom = 8.992 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953820801621, Press = 83.8416661820573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.07 | 25.07 | 25.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 148.48056 148.48056 -2.3814354 -2.3814354 291.85275 291.85275 19720841 19720841 8.093674 8.093674 29000 149.444 149.444 -1.9376906 -1.9376906 292.85814 292.85814 23171882 23171882 6.9018531 6.9018531 Loop time of 2.85551 on 1 procs for 1000 steps with 4000 atoms Performance: 30.257 ns/day, 0.793 hours/ns, 350.200 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.251 | 2.251 | 2.251 | 0.0 | 78.83 Neigh | 0.19707 | 0.19707 | 0.19707 | 0.0 | 6.90 Comm | 0.029621 | 0.029621 | 0.029621 | 0.0 | 1.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33121 | 0.33121 | 0.33121 | 0.0 | 11.60 Other | | 0.04657 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30932 ave 30932 max 30932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30932 Ave neighs/atom = 7.733 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.963869770811, Press = 80.6744633960863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.1 | 25.1 | 25.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 149.444 149.444 -1.9376906 -1.9376906 292.85814 292.85814 23171882 23171882 6.9018531 6.9018531 30000 149.16561 149.16561 -1.6369724 -1.6369724 291.73783 291.73783 27215554 27215554 5.8618643 5.8618643 Loop time of 2.24415 on 1 procs for 1000 steps with 4000 atoms Performance: 38.500 ns/day, 0.623 hours/ns, 445.604 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6923 | 1.6923 | 1.6923 | 0.0 | 75.41 Neigh | 0.18922 | 0.18922 | 0.18922 | 0.0 | 8.43 Comm | 0.042344 | 0.042344 | 0.042344 | 0.0 | 1.89 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28695 | 0.28695 | 0.28695 | 0.0 | 12.79 Other | | 0.03324 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26286 ave 26286 max 26286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26286 Ave neighs/atom = 6.5715 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956503007791, Press = 77.7148236293485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.11 | 25.11 | 25.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 149.16561 149.16561 -1.6369724 -1.6369724 291.73783 291.73783 27215554 27215554 5.8618643 5.8618643 31000 149.49233 149.49233 -1.3075442 -1.3075442 291.73258 291.73258 31968250 31968250 5.0259602 5.0259602 Loop time of 2.32849 on 1 procs for 1000 steps with 4000 atoms Performance: 37.106 ns/day, 0.647 hours/ns, 429.463 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7383 | 1.7383 | 1.7383 | 0.0 | 74.65 Neigh | 0.16035 | 0.16035 | 0.16035 | 0.0 | 6.89 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 1.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38321 | 0.38321 | 0.38321 | 0.0 | 16.46 Other | | 0.01978 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1895 ave 1895 max 1895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22296 ave 22296 max 22296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22296 Ave neighs/atom = 5.574 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.954689189648, Press = 74.9467133792508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 149.49233 149.49233 -1.3075442 -1.3075442 291.73258 291.73258 31968250 31968250 5.0259602 5.0259602 32000 149.85673 149.85673 -1.2529257 -1.2529257 292.33187 292.33187 37547010 37547010 4.2540675 4.2540675 Loop time of 3.80119 on 1 procs for 1000 steps with 4000 atoms Performance: 22.730 ns/day, 1.056 hours/ns, 263.076 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9618 | 2.9618 | 2.9618 | 0.0 | 77.92 Neigh | 0.2692 | 0.2692 | 0.2692 | 0.0 | 7.08 Comm | 0.084171 | 0.084171 | 0.084171 | 0.0 | 2.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46546 | 0.46546 | 0.46546 | 0.0 | 12.25 Other | | 0.02052 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19170 ave 19170 max 19170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19170 Ave neighs/atom = 4.7925 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.960651154924, Press = 72.3533429810689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.15 | 25.15 | 25.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 149.85673 149.85673 -1.2529257 -1.2529257 292.33187 292.33187 37547010 37547010 4.2540675 4.2540675 33000 152.13954 152.13954 -1.07702 -1.07702 296.40782 296.40782 44085079 44085079 3.6960543 3.6960543 Loop time of 3.91925 on 1 procs for 1000 steps with 4000 atoms Performance: 22.045 ns/day, 1.089 hours/ns, 255.151 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8373 | 2.8373 | 2.8373 | 0.0 | 72.39 Neigh | 0.32381 | 0.32381 | 0.32381 | 0.0 | 8.26 Comm | 0.071866 | 0.071866 | 0.071866 | 0.0 | 1.83 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.66694 | 0.66694 | 0.66694 | 0.0 | 17.02 Other | | 0.01928 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1713 ave 1713 max 1713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16396 ave 16396 max 16396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16396 Ave neighs/atom = 4.099 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01220867022, Press = 69.9200008792473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.18 | 25.18 | 25.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 152.13954 152.13954 -1.07702 -1.07702 296.40782 296.40782 44085079 44085079 3.6960543 3.6960543 34000 149.28589 149.28589 -0.92733037 -0.92733037 290.59766 290.59766 51731207 51731207 3.0989065 3.0989065 Loop time of 1.94182 on 1 procs for 1000 steps with 4000 atoms Performance: 44.494 ns/day, 0.539 hours/ns, 514.982 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 70.94 Neigh | 0.15717 | 0.15717 | 0.15717 | 0.0 | 8.09 Comm | 0.037918 | 0.037918 | 0.037918 | 0.0 | 1.95 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32342 | 0.32342 | 0.32342 | 0.0 | 16.66 Other | | 0.04577 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1606 ave 1606 max 1606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13930 ave 13930 max 13930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13930 Ave neighs/atom = 3.4825 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.008653640139, Press = 67.6333389446124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.21 | 25.21 | 25.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 149.28589 149.28589 -0.92733037 -0.92733037 290.59766 290.59766 51731207 51731207 3.0989065 3.0989065 35000 149.15619 149.15619 -0.70700385 -0.70700385 289.92052 289.92052 60694203 60694203 2.6332579 2.6332579 Loop time of 1.61074 on 1 procs for 1000 steps with 4000 atoms Performance: 53.640 ns/day, 0.447 hours/ns, 620.833 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 70.69 Neigh | 0.11939 | 0.11939 | 0.11939 | 0.0 | 7.41 Comm | 0.036723 | 0.036723 | 0.036723 | 0.0 | 2.28 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29816 | 0.29816 | 0.29816 | 0.0 | 18.51 Other | | 0.01786 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1519 ave 1519 max 1519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11862 ave 11862 max 11862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11862 Ave neighs/atom = 2.9655 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.029397915635, Press = 65.4822378948597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.23 | 25.23 | 25.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 149.15619 149.15619 -0.70700385 -0.70700385 289.92052 289.92052 60694203 60694203 2.6332579 2.6332579 36000 150.66446 150.66446 -0.69419208 -0.69419208 292.81357 292.81357 71147141 71147141 2.2618155 2.2618155 Loop time of 1.31151 on 1 procs for 1000 steps with 4000 atoms Performance: 65.878 ns/day, 0.364 hours/ns, 762.480 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88856 | 0.88856 | 0.88856 | 0.0 | 67.75 Neigh | 0.1199 | 0.1199 | 0.1199 | 0.0 | 9.14 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 1.72 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26172 | 0.26172 | 0.26172 | 0.0 | 19.96 Other | | 0.01867 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1444 ave 1444 max 1444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10058 ave 10058 max 10058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10058 Ave neighs/atom = 2.5145 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.00090950898, Press = 63.4554598547043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.27 | 25.27 | 25.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 150.66446 150.66446 -0.69419208 -0.69419208 292.81357 292.81357 71147141 71147141 2.2618155 2.2618155 37000 151.03074 151.03074 -0.5316328 -0.5316328 293.20769 293.20769 83427694 83427694 1.9443133 1.9443133 Loop time of 1.31341 on 1 procs for 1000 steps with 4000 atoms Performance: 65.783 ns/day, 0.365 hours/ns, 761.374 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8538 | 0.8538 | 0.8538 | 0.0 | 65.01 Neigh | 0.11574 | 0.11574 | 0.11574 | 0.0 | 8.81 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 1.63 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2919 | 0.2919 | 0.2919 | 0.0 | 22.22 Other | | 0.03048 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8556 ave 8556 max 8556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8556 Ave neighs/atom = 2.139 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.994474127043, Press = 61.5440845019608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.32 | 25.32 | 25.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.03074 151.03074 -0.5316328 -0.5316328 293.20769 293.20769 83427694 83427694 1.9443133 1.9443133 38000 154.07872 154.07872 -0.45143676 -0.45143676 298.94906 298.94906 97823732 97823732 1.6846481 1.6846481 Loop time of 1.25542 on 1 procs for 1000 steps with 4000 atoms Performance: 68.822 ns/day, 0.349 hours/ns, 796.547 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8218 | 0.8218 | 0.8218 | 0.0 | 65.46 Neigh | 0.12597 | 0.12597 | 0.12597 | 0.0 | 10.03 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 1.73 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2679 | 0.2679 | 0.2679 | 0.0 | 21.34 Other | | 0.01795 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1285 ave 1285 max 1285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 1.8225 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.017159566191, Press = 59.7390214890848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.39 | 25.39 | 25.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 154.07872 154.07872 -0.45143676 -0.45143676 298.94906 298.94906 97823732 97823732 1.6846481 1.6846481 39000 150.84594 150.84594 -0.3815158 -0.3815158 292.55976 292.55976 1.1461839e+08 1.1461839e+08 1.4042272 1.4042272 Loop time of 1.28102 on 1 procs for 1000 steps with 4000 atoms Performance: 67.446 ns/day, 0.356 hours/ns, 780.628 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85049 | 0.85049 | 0.85049 | 0.0 | 66.39 Neigh | 0.12634 | 0.12634 | 0.12634 | 0.0 | 9.86 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 1.60 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.26515 | 0.26515 | 0.26515 | 0.0 | 20.70 Other | | 0.01842 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6180 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6180 Ave neighs/atom = 1.545 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.014137850482, Press = 58.0318703339809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.45 | 25.45 | 25.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 150.84594 150.84594 -0.3815158 -0.3815158 292.55976 292.55976 1.1461839e+08 1.1461839e+08 1.4042272 1.4042272 40000 148.97844 148.97844 -0.30935685 -0.30935685 288.80738 288.80738 1.3429484e+08 1.3429484e+08 1.1839772 1.1839772 Loop time of 1.27379 on 1 procs for 1000 steps with 4000 atoms Performance: 67.829 ns/day, 0.354 hours/ns, 785.061 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79471 | 0.79471 | 0.79471 | 0.0 | 62.39 Neigh | 0.14039 | 0.14039 | 0.14039 | 0.0 | 11.02 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 1.63 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.3004 | 0.3004 | 0.3004 | 0.0 | 23.58 Other | | 0.01744 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1139 ave 1139 max 1139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5196 ave 5196 max 5196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5196 Ave neighs/atom = 1.299 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.029976853916, Press = 56.4157365299629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.51 | 25.51 | 25.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 148.97844 148.97844 -0.30935685 -0.30935685 288.80738 288.80738 1.3429484e+08 1.3429484e+08 1.1839772 1.1839772 41000 145.92417 145.92417 -0.23017667 -0.23017667 282.74549 282.74549 1.5718934e+08 1.5718934e+08 0.99393543 0.99393543 Loop time of 1.13673 on 1 procs for 1000 steps with 4000 atoms Performance: 76.007 ns/day, 0.316 hours/ns, 879.713 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66391 | 0.66391 | 0.66391 | 0.0 | 58.41 Neigh | 0.12448 | 0.12448 | 0.12448 | 0.0 | 10.95 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 1.73 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31149 | 0.31149 | 0.31149 | 0.0 | 27.40 Other | | 0.01715 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1078 ave 1078 max 1078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4384 Ave neighs/atom = 1.096 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 157189339.807127 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:21:48