# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00109196 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -280.45431 -280.45431 -431.98687 -431.98687 293.15 293.15 180705.1 180705.1 895.68356 895.68356 1000 -123.98767 -123.98767 -266.29325 -266.29325 275.29978 275.29978 242075.56 242075.56 1202.5847 1202.5847 Loop time of 19.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.524 hours/ns, 50.282 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.022 | 19.022 | 19.022 | 0.0 | 95.65 Neigh | 0.46138 | 0.46138 | 0.46138 | 0.0 | 2.32 Comm | 0.078912 | 0.078912 | 0.078912 | 0.0 | 0.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.29802 | 0.29802 | 0.29802 | 0.0 | 1.50 Other | | 0.02731 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6411 ave 6411 max 6411 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: 471062 ave 471062 max 471062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471062 Ave neighs/atom = 117.766 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.866 | 5.866 | 5.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -123.98767 -123.98767 -266.29325 -266.29325 275.29978 275.29978 242075.56 242075.56 1202.5847 1202.5847 2000 -49.176844 -49.176844 -200.56182 -200.56182 292.86451 292.86451 312373.46 312373.46 602.16638 602.16638 Loop time of 15.0324 on 1 procs for 1000 steps with 4000 atoms Performance: 5.748 ns/day, 4.176 hours/ns, 66.523 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.191 | 14.191 | 14.191 | 0.0 | 94.40 Neigh | 0.39097 | 0.39097 | 0.39097 | 0.0 | 2.60 Comm | 0.075754 | 0.075754 | 0.075754 | 0.0 | 0.50 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.30795 | 0.30795 | 0.30795 | 0.0 | 2.05 Other | | 0.06691 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361540 ave 361540 max 361540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361540 Ave neighs/atom = 90.385 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -49.176844 -49.176844 -200.56182 -200.56182 292.86451 292.86451 312373.46 312373.46 602.16638 602.16638 3000 -14.374401 -14.374401 -166.61714 -166.61714 294.5239 294.5239 375456.76 375456.76 349.47142 349.47142 Loop time of 12.9361 on 1 procs for 1000 steps with 4000 atoms Performance: 6.679 ns/day, 3.593 hours/ns, 77.303 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 94.54 Neigh | 0.28681 | 0.28681 | 0.28681 | 0.0 | 2.22 Comm | 0.099328 | 0.099328 | 0.099328 | 0.0 | 0.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.28113 | 0.28113 | 0.28113 | 0.0 | 2.17 Other | | 0.03871 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5549 ave 5549 max 5549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302280 ave 302280 max 302280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302280 Ave neighs/atom = 75.57 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14.374401 -14.374401 -166.61714 -166.61714 294.5239 294.5239 375456.76 375456.76 349.47142 349.47142 4000 13.971682 13.971682 -141.68144 -141.68144 301.12152 301.12152 440425.9 440425.9 276.53601 276.53601 Loop time of 10.3562 on 1 procs for 1000 steps with 4000 atoms Performance: 8.343 ns/day, 2.877 hours/ns, 96.560 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6988 | 9.6988 | 9.6988 | 0.0 | 93.65 Neigh | 0.2336 | 0.2336 | 0.2336 | 0.0 | 2.26 Comm | 0.082371 | 0.082371 | 0.082371 | 0.0 | 0.80 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.31435 | 0.31435 | 0.31435 | 0.0 | 3.04 Other | | 0.02705 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5183 ave 5183 max 5183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255746 ave 255746 max 255746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255746 Ave neighs/atom = 63.9365 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 13.971682 13.971682 -141.68144 -141.68144 301.12152 301.12152 440425.9 440425.9 276.53601 276.53601 5000 28.633302 28.633302 -121.87551 -121.87551 291.1695 291.1695 511351.93 511351.93 235.80058 235.80058 Loop time of 9.02007 on 1 procs for 1000 steps with 4000 atoms Performance: 9.579 ns/day, 2.506 hours/ns, 110.864 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4007 | 8.4007 | 8.4007 | 0.0 | 93.13 Neigh | 0.21604 | 0.21604 | 0.21604 | 0.0 | 2.40 Comm | 0.079336 | 0.079336 | 0.079336 | 0.0 | 0.88 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29848 | 0.29848 | 0.29848 | 0.0 | 3.31 Other | | 0.02548 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220340 ave 220340 max 220340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220340 Ave neighs/atom = 55.085 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198210537305, Press = 231.443668432528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 28.633302 28.633302 -121.87551 -121.87551 291.1695 291.1695 511351.93 511351.93 235.80058 235.80058 6000 45.298869 45.298869 -106.62408 -106.62408 293.90525 293.90525 594007.1 594007.1 189.36232 189.36232 Loop time of 8.5663 on 1 procs for 1000 steps with 4000 atoms Performance: 10.086 ns/day, 2.380 hours/ns, 116.737 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9301 | 7.9301 | 7.9301 | 0.0 | 92.57 Neigh | 0.20883 | 0.20883 | 0.20883 | 0.0 | 2.44 Comm | 0.065664 | 0.065664 | 0.065664 | 0.0 | 0.77 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.32455 | 0.32455 | 0.32455 | 0.0 | 3.79 Other | | 0.03706 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4619 ave 4619 max 4619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190656 ave 190656 max 190656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190656 Ave neighs/atom = 47.664 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057326693644, Press = 211.048380848646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 45.298869 45.298869 -106.62408 -106.62408 293.90525 293.90525 594007.1 594007.1 189.36232 189.36232 7000 60.379424 60.379424 -92.062404 -92.062404 294.90905 294.90905 688920.14 688920.14 175.58302 175.58302 Loop time of 7.23408 on 1 procs for 1000 steps with 4000 atoms Performance: 11.943 ns/day, 2.009 hours/ns, 138.234 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5817 | 6.5817 | 6.5817 | 0.0 | 90.98 Neigh | 0.2013 | 0.2013 | 0.2013 | 0.0 | 2.78 Comm | 0.073652 | 0.073652 | 0.073652 | 0.0 | 1.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32671 | 0.32671 | 0.32671 | 0.0 | 4.52 Other | | 0.05071 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166196 ave 166196 max 166196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166196 Ave neighs/atom = 41.549 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116056489566, Press = 195.804795967591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 60.379424 60.379424 -92.062404 -92.062404 294.90905 294.90905 688920.14 688920.14 175.58302 175.58302 8000 71.484961 71.484961 -81.082621 -81.082621 295.15233 295.15233 799884.18 799884.18 157.58142 157.58142 Loop time of 7.3746 on 1 procs for 1000 steps with 4000 atoms Performance: 11.716 ns/day, 2.049 hours/ns, 135.601 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7413 | 6.7413 | 6.7413 | 0.0 | 91.41 Neigh | 0.1814 | 0.1814 | 0.1814 | 0.0 | 2.46 Comm | 0.058945 | 0.058945 | 0.058945 | 0.0 | 0.80 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36754 | 0.36754 | 0.36754 | 0.0 | 4.98 Other | | 0.02541 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143762 ave 143762 max 143762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143762 Ave neighs/atom = 35.9405 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134430983657, Press = 183.290382414946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 71.484961 71.484961 -81.082621 -81.082621 295.15233 295.15233 799884.18 799884.18 157.58142 157.58142 9000 81.626217 81.626217 -70.962349 -70.962349 295.19293 295.19293 933354.22 933354.22 130.34948 130.34948 Loop time of 6.20926 on 1 procs for 1000 steps with 4000 atoms Performance: 13.915 ns/day, 1.725 hours/ns, 161.050 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6057 | 5.6057 | 5.6057 | 0.0 | 90.28 Neigh | 0.18379 | 0.18379 | 0.18379 | 0.0 | 2.96 Comm | 0.044422 | 0.044422 | 0.044422 | 0.0 | 0.72 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33715 | 0.33715 | 0.33715 | 0.0 | 5.43 Other | | 0.03817 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3909 ave 3909 max 3909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123430 ave 123430 max 123430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123430 Ave neighs/atom = 30.8575 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12308994843, Press = 173.77439944384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.891 | 5.891 | 5.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 81.626217 81.626217 -70.962349 -70.962349 295.19293 295.19293 933354.22 933354.22 130.34948 130.34948 10000 91.341344 91.341344 -60.26567 -60.26567 293.29405 293.29405 1091677.9 1091677.9 121.48714 121.48714 Loop time of 5.20803 on 1 procs for 1000 steps with 4000 atoms Performance: 16.590 ns/day, 1.447 hours/ns, 192.011 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6665 | 4.6665 | 4.6665 | 0.0 | 89.60 Neigh | 0.16452 | 0.16452 | 0.16452 | 0.0 | 3.16 Comm | 0.044077 | 0.044077 | 0.044077 | 0.0 | 0.85 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.30908 | 0.30908 | 0.30908 | 0.0 | 5.93 Other | | 0.02375 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661 ave 3661 max 3661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106430 ave 106430 max 106430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106430 Ave neighs/atom = 26.6075 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.097871358111, Press = 164.7057391549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 91.341344 91.341344 -60.26567 -60.26567 293.29405 293.29405 1091677.9 1091677.9 121.48714 121.48714 11000 92.307298 92.307298 -53.580924 -53.580924 282.23066 282.23066 1272809.6 1272809.6 90.288468 90.288468 Loop time of 5.36587 on 1 procs for 1000 steps with 4000 atoms Performance: 16.102 ns/day, 1.491 hours/ns, 186.363 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6993 | 4.6993 | 4.6993 | 0.0 | 87.58 Neigh | 0.21395 | 0.21395 | 0.21395 | 0.0 | 3.99 Comm | 0.052599 | 0.052599 | 0.052599 | 0.0 | 0.98 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.37651 | 0.37651 | 0.37651 | 0.0 | 7.02 Other | | 0.02345 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91140 ave 91140 max 91140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91140 Ave neighs/atom = 22.785 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134267824358, Press = 155.149992320659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.903 | 5.903 | 5.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 92.307298 92.307298 -53.580924 -53.580924 282.23066 282.23066 1272809.6 1272809.6 90.288468 90.288468 12000 107.59856 107.59856 -46.139329 -46.139329 297.41638 297.41638 1485863.2 1485863.2 92.32972 92.32972 Loop time of 4.3974 on 1 procs for 1000 steps with 4000 atoms Performance: 19.648 ns/day, 1.222 hours/ns, 227.407 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8452 | 3.8452 | 3.8452 | 0.0 | 87.44 Neigh | 0.15013 | 0.15013 | 0.15013 | 0.0 | 3.41 Comm | 0.050869 | 0.050869 | 0.050869 | 0.0 | 1.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32767 | 0.32767 | 0.32767 | 0.0 | 7.45 Other | | 0.02352 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3230 ave 3230 max 3230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79404 ave 79404 max 79404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79404 Ave neighs/atom = 19.851 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.037899145732, Press = 146.522772715729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.91 | 5.91 | 5.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 107.59856 107.59856 -46.139329 -46.139329 297.41638 297.41638 1485863.2 1485863.2 92.32972 92.32972 13000 110.39242 110.39242 -40.320529 -40.320529 291.56442 291.56442 1744080.8 1744080.8 77.059292 77.059292 Loop time of 3.02403 on 1 procs for 1000 steps with 4000 atoms Performance: 28.571 ns/day, 0.840 hours/ns, 330.684 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5964 | 2.5964 | 2.5964 | 0.0 | 85.86 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 3.94 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 1.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 8.28 Other | | 0.02236 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3016 ave 3016 max 3016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68076 ave 68076 max 68076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68076 Ave neighs/atom = 17.019 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.051784977871, Press = 138.962698811115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.917 | 5.917 | 5.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 110.39242 110.39242 -40.320529 -40.320529 291.56442 291.56442 1744080.8 1744080.8 77.059292 77.059292 14000 119.77716 119.77716 -34.221378 -34.221378 297.92062 297.92062 2044568.7 2044568.7 69.0761 69.0761 Loop time of 3.24839 on 1 procs for 1000 steps with 4000 atoms Performance: 26.598 ns/day, 0.902 hours/ns, 307.845 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7643 | 2.7643 | 2.7643 | 0.0 | 85.10 Neigh | 0.16356 | 0.16356 | 0.16356 | 0.0 | 5.04 Comm | 0.035871 | 0.035871 | 0.035871 | 0.0 | 1.10 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.24949 | 0.24949 | 0.24949 | 0.0 | 7.68 Other | | 0.0351 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58200 ave 58200 max 58200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58200 Ave neighs/atom = 14.55 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.155448804296, Press = 131.689186633507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.925 | 5.925 | 5.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 119.77716 119.77716 -34.221378 -34.221378 297.92062 297.92062 2044568.7 2044568.7 69.0761 69.0761 15000 121.4697 121.4697 -30.079186 -30.079186 293.1816 293.1816 2400149 2400149 58.614102 58.614102 Loop time of 6.11262 on 1 procs for 1000 steps with 4000 atoms Performance: 14.135 ns/day, 1.698 hours/ns, 163.596 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1866 | 5.1866 | 5.1866 | 0.0 | 84.85 Neigh | 0.2406 | 0.2406 | 0.2406 | 0.0 | 3.94 Comm | 0.033496 | 0.033496 | 0.033496 | 0.0 | 0.55 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.60385 | 0.60385 | 0.60385 | 0.0 | 9.88 Other | | 0.04808 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49742 ave 49742 max 49742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49742 Ave neighs/atom = 12.4355 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.997723436825, Press = 124.899335413392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.934 | 5.934 | 5.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 121.4697 121.4697 -30.079186 -30.079186 293.1816 293.1816 2400149 2400149 58.614102 58.614102 16000 125.60498 125.60498 -25.889694 -25.889694 293.07672 293.07672 2816389.7 2816389.7 50.551607 50.551607 Loop time of 6.81622 on 1 procs for 1000 steps with 4000 atoms Performance: 12.676 ns/day, 1.893 hours/ns, 146.709 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6017 | 5.6017 | 5.6017 | 0.0 | 82.18 Neigh | 0.28531 | 0.28531 | 0.28531 | 0.0 | 4.19 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 1.53 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.74846 | 0.74846 | 0.74846 | 0.0 | 10.98 Other | | 0.07625 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2449 ave 2449 max 2449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42732 ave 42732 max 42732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42732 Ave neighs/atom = 10.683 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.041646383808, Press = 118.531289625563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.943 | 5.943 | 5.943 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 125.60498 125.60498 -25.889694 -25.889694 293.07672 293.07672 2816389.7 2816389.7 50.551607 50.551607 17000 129.53964 129.53964 -22.143079 -22.143079 293.4405 293.4405 3312010.5 3312010.5 45.144277 45.144277 Loop time of 6.17796 on 1 procs for 1000 steps with 4000 atoms Performance: 13.985 ns/day, 1.716 hours/ns, 161.866 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9501 | 4.9501 | 4.9501 | 0.0 | 80.13 Neigh | 0.28024 | 0.28024 | 0.28024 | 0.0 | 4.54 Comm | 0.065838 | 0.065838 | 0.065838 | 0.0 | 1.07 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.82362 | 0.82362 | 0.82362 | 0.0 | 13.33 Other | | 0.05812 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36184 ave 36184 max 36184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36184 Ave neighs/atom = 9.046 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.142358973565, Press = 112.65836454288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.964 | 5.964 | 5.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.53964 129.53964 -22.143079 -22.143079 293.4405 293.4405 3312010.5 3312010.5 45.144277 45.144277 18000 128.68366 128.68366 -19.423686 -19.423686 286.5237 286.5237 3898476.2 3898476.2 36.143328 36.143328 Loop time of 5.43537 on 1 procs for 1000 steps with 4000 atoms Performance: 15.896 ns/day, 1.510 hours/ns, 183.980 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2845 | 4.2845 | 4.2845 | 0.0 | 78.83 Neigh | 0.24201 | 0.24201 | 0.24201 | 0.0 | 4.45 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 1.99 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.76026 | 0.76026 | 0.76026 | 0.0 | 13.99 Other | | 0.04028 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31020 ave 31020 max 31020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31020 Ave neighs/atom = 7.755 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.035723681211, Press = 107.190980425181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.975 | 5.975 | 5.975 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 128.68366 128.68366 -19.423686 -19.423686 286.5237 286.5237 3898476.2 3898476.2 36.143328 36.143328 19000 134.27683 134.27683 -15.943717 -15.943717 290.61183 290.61183 4588437.6 4588437.6 32.960694 32.960694 Loop time of 5.27078 on 1 procs for 1000 steps with 4000 atoms Performance: 16.392 ns/day, 1.464 hours/ns, 189.725 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2476 | 4.2476 | 4.2476 | 0.0 | 80.59 Neigh | 0.20957 | 0.20957 | 0.20957 | 0.0 | 3.98 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 1.99 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 12.63 Other | | 0.04295 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2059 ave 2059 max 2059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26220 ave 26220 max 26220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26220 Ave neighs/atom = 6.555 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.997329865211, Press = 102.083118419415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.987 | 5.987 | 5.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 134.27683 134.27683 -15.943717 -15.943717 290.61183 290.61183 4588437.6 4588437.6 32.960694 32.960694 20000 136.62056 136.62056 -13.610983 -13.610983 290.6331 290.6331 5402550.2 5402550.2 27.966498 27.966498 Loop time of 3.9176 on 1 procs for 1000 steps with 4000 atoms Performance: 22.054 ns/day, 1.088 hours/ns, 255.258 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0451 | 3.0451 | 3.0451 | 0.0 | 77.73 Neigh | 0.20953 | 0.20953 | 0.20953 | 0.0 | 5.35 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 0.68 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.57893 | 0.57893 | 0.57893 | 0.0 | 14.78 Other | | 0.05743 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 5.5725 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.995866294297, Press = 97.3224419767266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.013 | 6.013 | 6.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 136.62056 136.62056 -13.610983 -13.610983 290.6331 290.6331 5402550.2 5402550.2 27.966498 27.966498 21000 140.5298 140.5298 -11.601409 -11.601409 294.30814 294.30814 6360655.1 6360655.1 24.215903 24.215903 Loop time of 1.56926 on 1 procs for 1000 steps with 4000 atoms Performance: 55.058 ns/day, 0.436 hours/ns, 637.245 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 75.91 Neigh | 0.069736 | 0.069736 | 0.069736 | 0.0 | 4.44 Comm | 0.024497 | 0.024497 | 0.024497 | 0.0 | 1.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2634 | 0.2634 | 0.2634 | 0.0 | 16.78 Other | | 0.0203 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18834 ave 18834 max 18834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18834 Ave neighs/atom = 4.7085 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.982381020368, Press = 92.8819336256401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.043 | 6.043 | 6.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.5298 140.5298 -11.601409 -11.601409 294.30814 294.30814 6360655.1 6360655.1 24.215903 24.215903 22000 143.85289 143.85289 -10.554716 -10.554716 298.71199 298.71199 7498778.4 7498778.4 21.176502 21.176502 Loop time of 1.38968 on 1 procs for 1000 steps with 4000 atoms Performance: 62.173 ns/day, 0.386 hours/ns, 719.591 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 73.63 Neigh | 0.069805 | 0.069805 | 0.069805 | 0.0 | 5.02 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 1.74 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25083 | 0.25083 | 0.25083 | 0.0 | 18.05 Other | | 0.0215 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16040 ave 16040 max 16040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16040 Ave neighs/atom = 4.01 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.999297799812, Press = 88.7577008619365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 143.85289 143.85289 -10.554716 -10.554716 298.71199 298.71199 7498778.4 7498778.4 21.176502 21.176502 23000 142.46518 142.46518 -8.6735091 -8.6735091 292.38803 292.38803 8843247.3 8843247.3 17.821602 17.821602 Loop time of 1.35661 on 1 procs for 1000 steps with 4000 atoms Performance: 63.688 ns/day, 0.377 hours/ns, 737.133 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96953 | 0.96953 | 0.96953 | 0.0 | 71.47 Neigh | 0.081424 | 0.081424 | 0.081424 | 0.0 | 6.00 Comm | 0.022638 | 0.022638 | 0.022638 | 0.0 | 1.67 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 19.33 Other | | 0.02079 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1636 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13794 ave 13794 max 13794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13794 Ave neighs/atom = 3.4485 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.002847105118, Press = 84.9116051611146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.094 | 6.094 | 6.094 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 142.46518 142.46518 -8.6735091 -8.6735091 292.38803 292.38803 8843247.3 8843247.3 17.821602 17.821602 24000 144.32553 144.32553 -7.2214843 -7.2214843 293.17798 293.17798 10422320 10422320 15.105789 15.105789 Loop time of 1.19692 on 1 procs for 1000 steps with 4000 atoms Performance: 72.185 ns/day, 0.332 hours/ns, 835.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84609 | 0.84609 | 0.84609 | 0.0 | 70.69 Neigh | 0.063186 | 0.063186 | 0.063186 | 0.0 | 5.28 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 1.82 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24599 | 0.24599 | 0.24599 | 0.0 | 20.55 Other | | 0.01977 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1561 ave 1561 max 1561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11726 ave 11726 max 11726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11726 Ave neighs/atom = 2.9315 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.039607378443, Press = 81.3170262289072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.133 | 6.133 | 6.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 144.32553 144.32553 -7.2214843 -7.2214843 293.17798 293.17798 10422320 10422320 15.105789 15.105789 25000 147.01789 147.01789 -5.9954241 -5.9954241 296.01464 296.01464 12278294 12278294 13.160835 13.160835 Loop time of 2.86615 on 1 procs for 1000 steps with 4000 atoms Performance: 30.145 ns/day, 0.796 hours/ns, 348.900 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0338 | 2.0338 | 2.0338 | 0.0 | 70.96 Neigh | 0.11297 | 0.11297 | 0.11297 | 0.0 | 3.94 Comm | 0.064225 | 0.064225 | 0.064225 | 0.0 | 2.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.60826 | 0.60826 | 0.60826 | 0.0 | 21.22 Other | | 0.04687 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1470 ave 1470 max 1470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9906 ave 9906 max 9906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9906 Ave neighs/atom = 2.4765 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.031216317371, Press = 77.9591712685367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.175 | 6.175 | 6.175 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 147.01789 147.01789 -5.9954241 -5.9954241 296.01464 296.01464 12278294 12278294 13.160835 13.160835 26000 145.17093 145.17093 -5.586947 -5.586947 291.65134 291.65134 14451098 14451098 10.752452 10.752452 Loop time of 1.72241 on 1 procs for 1000 steps with 4000 atoms Performance: 50.162 ns/day, 0.478 hours/ns, 580.580 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 69.79 Neigh | 0.099349 | 0.099349 | 0.099349 | 0.0 | 5.77 Comm | 0.051658 | 0.051658 | 0.051658 | 0.0 | 3.00 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31765 | 0.31765 | 0.31765 | 0.0 | 18.44 Other | | 0.05169 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1383 ave 1383 max 1383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8306 ave 8306 max 8306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8306 Ave neighs/atom = 2.0765 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.973272018003, Press = 74.8186622413642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.221 | 6.221 | 6.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 145.17093 145.17093 -5.586947 -5.586947 291.65134 291.65134 14451098 14451098 10.752452 10.752452 27000 146.29695 146.29695 -4.7407996 -4.7407996 292.19277 292.19277 17021552 17021552 9.2433858 9.2433858 Loop time of 1.19302 on 1 procs for 1000 steps with 4000 atoms Performance: 72.421 ns/day, 0.331 hours/ns, 838.211 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76244 | 0.76244 | 0.76244 | 0.0 | 63.91 Neigh | 0.074241 | 0.074241 | 0.074241 | 0.0 | 6.22 Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 1.72 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.31549 | 0.31549 | 0.31549 | 0.0 | 26.44 Other | | 0.0203 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7052 Ave neighs/atom = 1.763 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921769982777, Press = 71.8885775754546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.299 | 6.299 | 6.299 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 146.29695 146.29695 -4.7407996 -4.7407996 292.19277 292.19277 17021552 17021552 9.2433858 9.2433858 28000 147.02506 147.02506 -4.2013993 -4.2013993 292.55783 292.55783 20043096 20043096 7.8363223 7.8363223 Loop time of 1.26951 on 1 procs for 1000 steps with 4000 atoms Performance: 68.058 ns/day, 0.353 hours/ns, 787.707 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7877 | 0.7877 | 0.7877 | 0.0 | 62.05 Neigh | 0.076668 | 0.076668 | 0.076668 | 0.0 | 6.04 Comm | 0.018881 | 0.018881 | 0.018881 | 0.0 | 1.49 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36721 | 0.36721 | 0.36721 | 0.0 | 28.93 Other | | 0.01901 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6022 Ave neighs/atom = 1.5055 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869192773456, Press = 69.1472176565022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 147.02506 147.02506 -4.2013993 -4.2013993 292.55783 292.55783 20043096 20043096 7.8363223 7.8363223 29000 148.64733 148.64733 -3.307982 -3.307982 293.96786 293.96786 23581219 23581219 6.799512 6.799512 Loop time of 1.07101 on 1 procs for 1000 steps with 4000 atoms Performance: 80.671 ns/day, 0.298 hours/ns, 933.696 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66044 | 0.66044 | 0.66044 | 0.0 | 61.67 Neigh | 0.064751 | 0.064751 | 0.064751 | 0.0 | 6.05 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 1.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30817 | 0.30817 | 0.30817 | 0.0 | 28.77 Other | | 0.0193 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1173 ave 1173 max 1173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 1.3 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.826040778741, Press = 66.5794363165748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.451 | 6.451 | 6.451 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.64733 148.64733 -3.307982 -3.307982 293.96786 293.96786 23581219 23581219 6.799512 6.799512 30000 149.30939 149.30939 -3.1239524 -3.1239524 294.89263 294.89263 27745801 27745801 5.7512675 5.7512675 Loop time of 1.69343 on 1 procs for 1000 steps with 4000 atoms Performance: 51.021 ns/day, 0.470 hours/ns, 590.517 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9607 | 0.9607 | 0.9607 | 0.0 | 56.73 Neigh | 0.13994 | 0.13994 | 0.13994 | 0.0 | 8.26 Comm | 0.017223 | 0.017223 | 0.017223 | 0.0 | 1.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55653 | 0.55653 | 0.55653 | 0.0 | 32.86 Other | | 0.01899 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 1.089 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842166160352, Press = 64.1738989388961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.52 | 6.52 | 6.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 149.30939 149.30939 -3.1239524 -3.1239524 294.89263 294.89263 27745801 27745801 5.7512675 5.7512675 31000 149.73584 149.73584 -2.700929 -2.700929 294.89926 294.89926 32658866 32658866 4.9142615 4.9142615 Loop time of 2.08206 on 1 procs for 1000 steps with 4000 atoms Performance: 41.497 ns/day, 0.578 hours/ns, 480.293 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.396 | 1.396 | 1.396 | 0.0 | 67.05 Neigh | 0.11665 | 0.11665 | 0.11665 | 0.0 | 5.60 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 0.88 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.53197 | 0.53197 | 0.53197 | 0.0 | 25.55 Other | | 0.01897 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3636 Ave neighs/atom = 0.909 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867187888441, Press = 61.9188617653055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.633 | 6.633 | 6.633 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 149.73584 149.73584 -2.700929 -2.700929 294.89926 294.89926 32658866 32658866 4.9142615 4.9142615 32000 150.1597 150.1597 -2.1122075 -2.1122075 294.58033 294.58033 38425940 38425940 4.2019296 4.2019296 Loop time of 1.56335 on 1 procs for 1000 steps with 4000 atoms Performance: 55.266 ns/day, 0.434 hours/ns, 639.651 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96236 | 0.96236 | 0.96236 | 0.0 | 61.56 Neigh | 0.10367 | 0.10367 | 0.10367 | 0.0 | 6.63 Comm | 0.048848 | 0.048848 | 0.048848 | 0.0 | 3.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.43036 | 0.43036 | 0.43036 | 0.0 | 27.53 Other | | 0.01807 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3146 Ave neighs/atom = 0.7865 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.876772019892, Press = 59.8010628099365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.759 | 6.759 | 6.759 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.1597 150.1597 -2.1122075 -2.1122075 294.58033 294.58033 38425940 38425940 4.2019296 4.2019296 33000 150.32668 150.32668 -1.7277502 -1.7277502 294.15961 294.15961 45171714 45171714 3.5718905 3.5718905 Loop time of 0.888845 on 1 procs for 1000 steps with 4000 atoms Performance: 97.205 ns/day, 0.247 hours/ns, 1125.055 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51558 | 0.51558 | 0.51558 | 0.0 | 58.01 Neigh | 0.086303 | 0.086303 | 0.086303 | 0.0 | 9.71 Comm | 0.015654 | 0.015654 | 0.015654 | 0.0 | 1.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.25251 | 0.25251 | 0.25251 | 0.0 | 28.41 Other | | 0.01876 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606 Ave neighs/atom = 0.6515 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846546627512, Press = 57.8090577936434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.898 | 6.898 | 6.898 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 150.32668 150.32668 -1.7277502 -1.7277502 294.15961 294.15961 45171714 45171714 3.5718905 3.5718905 34000 150.84991 150.84991 -1.6152989 -1.6152989 294.95428 294.95428 53125218 53125218 3.0567374 3.0567374 Loop time of 1.64886 on 1 procs for 1000 steps with 4000 atoms Performance: 52.400 ns/day, 0.458 hours/ns, 606.480 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 61.05 Neigh | 0.10939 | 0.10939 | 0.10939 | 0.0 | 6.63 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 0.96 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.49864 | 0.49864 | 0.49864 | 0.0 | 30.24 Other | | 0.0183 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 873 ave 873 max 873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2314 ave 2314 max 2314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2314 Ave neighs/atom = 0.5785 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841480429895, Press = 55.9353426566406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.103 | 7.103 | 7.103 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.84991 150.84991 -1.6152989 -1.6152989 294.95428 294.95428 53125218 53125218 3.0567374 3.0567374 35000 152.01232 152.01232 -1.4158713 -1.4158713 296.81723 296.81723 62465726 62465726 2.6103163 2.6103163 Loop time of 1.81304 on 1 procs for 1000 steps with 4000 atoms Performance: 47.655 ns/day, 0.504 hours/ns, 551.561 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 58.57 Neigh | 0.17644 | 0.17644 | 0.17644 | 0.0 | 9.73 Comm | 0.01572 | 0.01572 | 0.01572 | 0.0 | 0.87 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.49659 | 0.49659 | 0.49659 | 0.0 | 27.39 Other | | 0.06233 | | | 3.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 819 ave 819 max 819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2016 ave 2016 max 2016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016 Ave neighs/atom = 0.504 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865219296121, Press = 54.170035767185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.274 | 7.274 | 7.274 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 152.01232 152.01232 -1.4158713 -1.4158713 296.81723 296.81723 62465726 62465726 2.6103163 2.6103163 36000 150.15508 150.15508 -1.1859541 -1.1859541 292.7795 292.7795 73404645 73404645 2.1923527 2.1923527 Loop time of 1.83162 on 1 procs for 1000 steps with 4000 atoms Performance: 47.171 ns/day, 0.509 hours/ns, 545.966 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89565 | 0.89565 | 0.89565 | 0.0 | 48.90 Neigh | 0.17564 | 0.17564 | 0.17564 | 0.0 | 9.59 Comm | 0.027791 | 0.027791 | 0.027791 | 0.0 | 1.52 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.70202 | 0.70202 | 0.70202 | 0.0 | 38.33 Other | | 0.03047 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1732 Ave neighs/atom = 0.433 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.862546273402, Press = 52.5046528363702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.524 | 7.524 | 7.524 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 150.15508 150.15508 -1.1859541 -1.1859541 292.7795 292.7795 73404645 73404645 2.1923527 2.1923527 37000 148.73719 148.73719 -0.91809807 -0.91809807 289.5183 289.5183 86229404 86229404 1.8365298 1.8365298 Loop time of 1.71643 on 1 procs for 1000 steps with 4000 atoms Performance: 50.337 ns/day, 0.477 hours/ns, 582.605 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77556 | 0.77556 | 0.77556 | 0.0 | 45.18 Neigh | 0.29461 | 0.29461 | 0.29461 | 0.0 | 17.16 Comm | 0.053176 | 0.053176 | 0.053176 | 0.0 | 3.10 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.54981 | 0.54981 | 0.54981 | 0.0 | 32.03 Other | | 0.04322 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 746 ave 746 max 746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1452 Ave neighs/atom = 0.363 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885965960344, Press = 50.9320320757122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.803 | 7.803 | 7.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 148.73719 148.73719 -0.91809807 -0.91809807 289.5183 289.5183 86229404 86229404 1.8365298 1.8365298 38000 148.40998 148.40998 -0.82203226 -0.82203226 288.69944 288.69944 1.0128215e+08 1.0128215e+08 1.5646185 1.5646185 Loop time of 0.898075 on 1 procs for 1000 steps with 4000 atoms Performance: 96.206 ns/day, 0.249 hours/ns, 1113.493 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46615 | 0.46615 | 0.46615 | 0.0 | 51.91 Neigh | 0.11246 | 0.11246 | 0.11246 | 0.0 | 12.52 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 1.84 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.28386 | 0.28386 | 0.28386 | 0.0 | 31.61 Other | | 0.01898 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1196 Ave neighs/atom = 0.299 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902717856976, Press = 49.445475788198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.111 | 8.111 | 8.111 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 148.40998 148.40998 -0.82203226 -0.82203226 288.69944 288.69944 1.0128215e+08 1.0128215e+08 1.5646185 1.5646185 39000 151.19512 151.19512 -0.69455658 -0.69455658 293.84087 293.84087 1.1887908e+08 1.1887908e+08 1.3629365 1.3629365 Loop time of 0.802278 on 1 procs for 1000 steps with 4000 atoms Performance: 107.693 ns/day, 0.223 hours/ns, 1246.451 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38958 | 0.38958 | 0.38958 | 0.0 | 48.56 Neigh | 0.11964 | 0.11964 | 0.11964 | 0.0 | 14.91 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 1.77 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.26123 | 0.26123 | 0.26123 | 0.0 | 32.56 Other | | 0.01758 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1008 Ave neighs/atom = 0.252 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906953656313, Press = 48.0385491544369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.45 | 8.45 | 8.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 151.19512 151.19512 -0.69455658 -0.69455658 293.84087 293.84087 1.1887908e+08 1.1887908e+08 1.3629365 1.3629365 40000 151.44084 151.44084 -0.59847186 -0.59847186 294.13036 294.13036 1.3947275e+08 1.3947275e+08 1.1564508 1.1564508 Loop time of 0.805367 on 1 procs for 1000 steps with 4000 atoms Performance: 107.280 ns/day, 0.224 hours/ns, 1241.670 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38296 | 0.38296 | 0.38296 | 0.0 | 47.55 Neigh | 0.13746 | 0.13746 | 0.13746 | 0.0 | 17.07 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 1.72 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.25267 | 0.25267 | 0.25267 | 0.0 | 31.37 Other | | 0.01834 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868 Ave neighs/atom = 0.217 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.880582959045, Press = 46.7054821514812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.918 | 8.918 | 8.918 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 151.44084 151.44084 -0.59847186 -0.59847186 294.13036 294.13036 1.3947275e+08 1.3947275e+08 1.1564508 1.1564508 41000 151.54196 151.54196 -0.5606133 -0.5606133 294.25274 294.25274 1.635843e+08 1.635843e+08 0.98956057 0.98956057 Loop time of 0.824967 on 1 procs for 1000 steps with 4000 atoms Performance: 104.731 ns/day, 0.229 hours/ns, 1212.169 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38185 | 0.38185 | 0.38185 | 0.0 | 46.29 Neigh | 0.14979 | 0.14979 | 0.14979 | 0.0 | 18.16 Comm | 0.014398 | 0.014398 | 0.014398 | 0.0 | 1.75 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.26196 | 0.26196 | 0.26196 | 0.0 | 31.75 Other | | 0.01692 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 607 ave 607 max 607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 726 ave 726 max 726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726 Ave neighs/atom = 0.1815 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865544412891, Press = 45.4411903650275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.331 | 9.331 | 9.331 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 151.54196 151.54196 -0.5606133 -0.5606133 294.25274 294.25274 1.635843e+08 1.635843e+08 0.98956057 0.98956057 42000 152.98598 152.98598 -0.5537369 -0.5537369 297.03299 297.03299 1.919055e+08 1.919055e+08 0.85111174 0.85111174 Loop time of 0.947433 on 1 procs for 1000 steps with 4000 atoms Performance: 91.194 ns/day, 0.263 hours/ns, 1055.484 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41942 | 0.41942 | 0.41942 | 0.0 | 44.27 Neigh | 0.1968 | 0.1968 | 0.1968 | 0.0 | 20.77 Comm | 0.027363 | 0.027363 | 0.027363 | 0.0 | 2.89 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.28687 | 0.28687 | 0.28687 | 0.0 | 30.28 Other | | 0.01693 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 0.1545 Neighbor list builds = 53 Dangerous builds = 0 if "${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 191905497.134872 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:03:03