# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.1438429802656245*${_u_distance} variable latticeconst_converted equal 6.1438429802656245*1 lattice fcc ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0010469 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 231910.452548941 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 231910.452548941*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 231910.452548941 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -514.36551 -514.36551 -665.89806 -665.89806 293.15 293.15 231910.45 231910.45 697.91878 697.91878 1000 -335.95156 -335.95156 -478.24815 -478.24815 275.2824 275.2824 289871.61 289871.61 591.04152 591.04152 Loop time of 72.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.215 hours/ns, 13.741 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.336 | 71.336 | 71.336 | 0.0 | 98.03 Neigh | 0.80045 | 0.80045 | 0.80045 | 0.0 | 1.10 Comm | 0.21084 | 0.21084 | 0.21084 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39744 | 0.39744 | 0.39744 | 0.0 | 0.55 Other | | 0.02743 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10893 ave 10893 max 10893 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: 1.34955e+06 ave 1.34955e+06 max 1.34955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1349550 Ave neighs/atom = 337.387 Neighbor list builds = 10 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -335.95156 -335.95156 -478.24815 -478.24815 275.2824 275.2824 289871.61 289871.61 591.04152 591.04152 2000 -233.56186 -233.56186 -383.78108 -383.78108 290.60928 290.60928 349879.36 349879.36 234.96086 234.96086 Loop time of 78.5619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.823 hours/ns, 12.729 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.66 | 76.66 | 76.66 | 0.0 | 97.58 Neigh | 1.1331 | 1.1331 | 1.1331 | 0.0 | 1.44 Comm | 0.19759 | 0.19759 | 0.19759 | 0.0 | 0.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.47741 | 0.47741 | 0.47741 | 0.0 | 0.61 Other | | 0.09384 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.1025e+06 ave 1.1025e+06 max 1.1025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1102498 Ave neighs/atom = 275.625 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -233.56186 -233.56186 -383.78108 -383.78108 290.60928 290.60928 349879.36 349879.36 234.96086 234.96086 3000 -190.93222 -190.93222 -340.02253 -340.02253 288.4253 288.4253 391863.64 391863.64 123.64963 123.64963 Loop time of 38.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.817 hours/ns, 25.680 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.058 | 38.058 | 38.058 | 0.0 | 97.74 Neigh | 0.48373 | 0.48373 | 0.48373 | 0.0 | 1.24 Comm | 0.097485 | 0.097485 | 0.097485 | 0.0 | 0.25 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.27306 | 0.27306 | 0.27306 | 0.0 | 0.70 Other | | 0.02756 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979916 ave 979916 max 979916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979916 Ave neighs/atom = 244.979 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -190.93222 -190.93222 -340.02253 -340.02253 288.4253 288.4253 391863.64 391863.64 123.64963 123.64963 4000 -163.92584 -163.92584 -316.73178 -316.73178 295.61346 295.61346 422251.79 422251.79 55.745758 55.745758 Loop time of 33.0902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.611 ns/day, 9.192 hours/ns, 30.220 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.411 | 32.411 | 32.411 | 0.0 | 97.95 Neigh | 0.30577 | 0.30577 | 0.30577 | 0.0 | 0.92 Comm | 0.080218 | 0.080218 | 0.080218 | 0.0 | 0.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2526 | 0.2526 | 0.2526 | 0.0 | 0.76 Other | | 0.04004 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9123 ave 9123 max 9123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 915460 ave 915460 max 915460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 915460 Ave neighs/atom = 228.865 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -163.92584 -163.92584 -316.73178 -316.73178 295.61346 295.61346 422251.79 422251.79 55.745758 55.745758 5000 -147.12374 -147.12374 -298.29011 -298.29011 292.4416 292.4416 447453.84 447453.84 40.258111 40.258111 Loop time of 32.723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.090 hours/ns, 30.560 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.067 | 32.067 | 32.067 | 0.0 | 98.00 Neigh | 0.27608 | 0.27608 | 0.27608 | 0.0 | 0.84 Comm | 0.092424 | 0.092424 | 0.092424 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26099 | 0.26099 | 0.26099 | 0.0 | 0.80 Other | | 0.02648 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8843 ave 8843 max 8843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 861554 ave 861554 max 861554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861554 Ave neighs/atom = 215.388 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.865030833125, Press = 42.2517672123125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -147.12374 -147.12374 -298.29011 -298.29011 292.4416 292.4416 447453.84 447453.84 40.258111 40.258111 6000 -128.78361 -128.78361 -280.67719 -280.67719 293.84843 293.84843 473327 473327 43.864794 43.864794 Loop time of 29.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.948 ns/day, 8.142 hours/ns, 34.118 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.623 | 28.623 | 28.623 | 0.0 | 97.66 Neigh | 0.3069 | 0.3069 | 0.3069 | 0.0 | 1.05 Comm | 0.091083 | 0.091083 | 0.091083 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26265 | 0.26265 | 0.26265 | 0.0 | 0.90 Other | | 0.02581 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649 ave 8649 max 8649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815184 ave 815184 max 815184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815184 Ave neighs/atom = 203.796 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.192319398063, Press = 39.0906443379513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -128.78361 -128.78361 -280.67719 -280.67719 293.84843 293.84843 473327 473327 43.864794 43.864794 7000 -116.55883 -116.55883 -267.38318 -267.38318 291.77993 291.77993 499176.58 499176.58 47.875081 47.875081 Loop time of 28.2013 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.834 hours/ns, 35.459 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.47 | 27.47 | 27.47 | 0.0 | 97.41 Neigh | 0.30373 | 0.30373 | 0.30373 | 0.0 | 1.08 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.48 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26792 | 0.26792 | 0.26792 | 0.0 | 0.95 Other | | 0.02503 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 775974 ave 775974 max 775974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775974 Ave neighs/atom = 193.994 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.152281854234, Press = 37.0990639755259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -116.55883 -116.55883 -267.38318 -267.38318 291.77993 291.77993 499176.58 499176.58 47.875081 47.875081 8000 -101.69473 -101.69473 -253.62684 -253.62684 293.92298 293.92298 529351.11 529351.11 23.447197 23.447197 Loop time of 34.8248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.956 | 33.956 | 33.956 | 0.0 | 97.50 Neigh | 0.35759 | 0.35759 | 0.35759 | 0.0 | 1.03 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35665 | 0.35665 | 0.35665 | 0.0 | 1.02 Other | | 0.0252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 727032 ave 727032 max 727032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727032 Ave neighs/atom = 181.758 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.169276061413, Press = 36.9595788505498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -101.69473 -101.69473 -253.62684 -253.62684 293.92298 293.92298 529351.11 529351.11 23.447197 23.447197 9000 -92.125729 -92.125729 -243.19549 -243.19549 292.25469 292.25469 554673.2 554673.2 36.791482 36.791482 Loop time of 28.2345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.060 ns/day, 7.843 hours/ns, 35.418 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.43 | 27.43 | 27.43 | 0.0 | 97.15 Neigh | 0.28944 | 0.28944 | 0.28944 | 0.0 | 1.03 Comm | 0.14347 | 0.14347 | 0.14347 | 0.0 | 0.51 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32105 | 0.32105 | 0.32105 | 0.0 | 1.14 Other | | 0.05084 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693390 ave 693390 max 693390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693390 Ave neighs/atom = 173.347 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.169083703752, Press = 34.1463454735572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -92.125729 -92.125729 -243.19549 -243.19549 292.25469 292.25469 554673.2 554673.2 36.791482 36.791482 10000 -85.00485 -85.00485 -234.17431 -234.17431 288.57843 288.57843 578420.42 578420.42 26.271923 26.271923 Loop time of 25.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.982 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.418 | 24.418 | 24.418 | 0.0 | 97.63 Neigh | 0.19274 | 0.19274 | 0.19274 | 0.0 | 0.77 Comm | 0.097666 | 0.097666 | 0.097666 | 0.0 | 0.39 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.27757 | 0.27757 | 0.27757 | 0.0 | 1.11 Other | | 0.02551 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7912 ave 7912 max 7912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666878 ave 666878 max 666878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666878 Ave neighs/atom = 166.72 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.092304123774, Press = 31.0295118402532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -85.00485 -85.00485 -234.17431 -234.17431 288.57843 288.57843 578420.42 578420.42 26.271923 26.271923 11000 -74.838942 -74.838942 -225.72377 -225.72377 291.89694 291.89694 603131.24 603131.24 24.654514 24.654514 Loop time of 31.699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.547 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.854 | 30.854 | 30.854 | 0.0 | 97.33 Neigh | 0.31607 | 0.31607 | 0.31607 | 0.0 | 1.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36297 | 0.36297 | 0.36297 | 0.0 | 1.15 Other | | 0.03871 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7792 ave 7792 max 7792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 639640 ave 639640 max 639640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639640 Ave neighs/atom = 159.91 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042985261219, Press = 28.9589038464698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -74.838942 -74.838942 -225.72377 -225.72377 291.89694 291.89694 603131.24 603131.24 24.654514 24.654514 12000 -64.349484 -64.349484 -215.16022 -215.16022 291.7536 291.7536 637668.23 637668.23 46.071552 46.071552 Loop time of 28.284 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.857 hours/ns, 35.356 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.398 | 27.398 | 27.398 | 0.0 | 96.87 Neigh | 0.40182 | 0.40182 | 0.40182 | 0.0 | 1.42 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33741 | 0.33741 | 0.33741 | 0.0 | 1.19 Other | | 0.0247 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605248 ave 605248 max 605248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605248 Ave neighs/atom = 151.312 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842802907479, Press = 28.3379962989582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -64.349484 -64.349484 -215.16022 -215.16022 291.7536 291.7536 637668.23 637668.23 46.071552 46.071552 13000 -53.086509 -53.086509 -202.64257 -202.64257 289.32635 289.32635 685400.58 685400.58 39.120674 39.120674 Loop time of 22.7215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.312 hours/ns, 44.011 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.951 | 21.951 | 21.951 | 0.0 | 96.61 Neigh | 0.30094 | 0.30094 | 0.30094 | 0.0 | 1.32 Comm | 0.15973 | 0.15973 | 0.15973 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28544 | 0.28544 | 0.28544 | 0.0 | 1.26 Other | | 0.02458 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7333 ave 7333 max 7333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567886 ave 567886 max 567886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567886 Ave neighs/atom = 141.971 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918046705791, Press = 29.6544288637239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -53.086509 -53.086509 -202.64257 -202.64257 289.32635 289.32635 685400.58 685400.58 39.120674 39.120674 14000 -37.341273 -37.341273 -189.84888 -189.84888 295.0363 295.0363 733439.9 733439.9 45.570397 45.570397 Loop time of 18.8838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.245 hours/ns, 52.956 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 96.42 Neigh | 0.20774 | 0.20774 | 0.20774 | 0.0 | 1.10 Comm | 0.097133 | 0.097133 | 0.097133 | 0.0 | 0.51 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34669 | 0.34669 | 0.34669 | 0.0 | 1.84 Other | | 0.02426 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530378 ave 530378 max 530378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530378 Ave neighs/atom = 132.595 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.802768361359, Press = 30.2501911047616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -37.341273 -37.341273 -189.84888 -189.84888 295.0363 295.0363 733439.9 733439.9 45.570397 45.570397 15000 -30.0732 -30.0732 -178.8381 -178.8381 287.79579 287.79579 786280.47 786280.47 41.086388 41.086388 Loop time of 19.8103 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.479 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.148 | 19.148 | 19.148 | 0.0 | 96.66 Neigh | 0.23836 | 0.23836 | 0.23836 | 0.0 | 1.20 Comm | 0.077216 | 0.077216 | 0.077216 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32276 | 0.32276 | 0.32276 | 0.0 | 1.63 Other | | 0.0242 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6849 ave 6849 max 6849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495800 ave 495800 max 495800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495800 Ave neighs/atom = 123.95 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816385494761, Press = 30.4819033225036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30.0732 -30.0732 -178.8381 -178.8381 287.79579 287.79579 786280.47 786280.47 41.086388 41.086388 16000 -14.74893 -14.74893 -167.00982 -167.00982 294.55902 294.55902 851658.83 851658.83 43.1417 43.1417 Loop time of 18.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.196 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.823 | 17.823 | 17.823 | 0.0 | 96.60 Neigh | 0.22476 | 0.22476 | 0.22476 | 0.0 | 1.22 Comm | 0.079506 | 0.079506 | 0.079506 | 0.0 | 0.43 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29959 | 0.29959 | 0.29959 | 0.0 | 1.62 Other | | 0.02434 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6582 ave 6582 max 6582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462056 ave 462056 max 462056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462056 Ave neighs/atom = 115.514 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.693686926883, Press = 31.1667568423919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14.74893 -14.74893 -167.00982 -167.00982 294.55902 294.55902 851658.83 851658.83 43.1417 43.1417 17000 -5.3090113 -5.3090113 -156.82921 -156.82921 293.1261 293.1261 924859.62 924859.62 44.336134 44.336134 Loop time of 27.6284 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.675 hours/ns, 36.195 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.666 | 26.666 | 26.666 | 0.0 | 96.52 Neigh | 0.38686 | 0.38686 | 0.38686 | 0.0 | 1.40 Comm | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.42 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.43651 | 0.43651 | 0.43651 | 0.0 | 1.58 Other | | 0.02445 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6339 ave 6339 max 6339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425048 ave 425048 max 425048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425048 Ave neighs/atom = 106.262 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.740426199796, Press = 31.7183695592544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5.3090113 -5.3090113 -156.82921 -156.82921 293.1261 293.1261 924859.62 924859.62 44.336134 44.336134 18000 8.0815083 8.0815083 -147.36225 -147.36225 300.71649 300.71649 1018191.3 1018191.3 45.500641 45.500641 Loop time of 15.2885 on 1 procs for 1000 steps with 4000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.409 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.718 | 14.718 | 14.718 | 0.0 | 96.27 Neigh | 0.19273 | 0.19273 | 0.19273 | 0.0 | 1.26 Comm | 0.059054 | 0.059054 | 0.059054 | 0.0 | 0.39 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.29456 | 0.29456 | 0.29456 | 0.0 | 1.93 Other | | 0.02393 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389420 ave 389420 max 389420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389420 Ave neighs/atom = 97.355 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76284629731, Press = 32.6946297004327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 8.0815083 8.0815083 -147.36225 -147.36225 300.71649 300.71649 1018191.3 1018191.3 45.500641 45.500641 19000 15.231431 15.231431 -136.16569 -136.16569 292.88799 292.88799 1130442.4 1130442.4 40.91574 40.91574 Loop time of 13.0088 on 1 procs for 1000 steps with 4000 atoms Performance: 6.642 ns/day, 3.614 hours/ns, 76.871 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.433 | 12.433 | 12.433 | 0.0 | 95.57 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 1.48 Comm | 0.054099 | 0.054099 | 0.054099 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27507 | 0.27507 | 0.27507 | 0.0 | 2.11 Other | | 0.0535 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5778 ave 5778 max 5778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350842 ave 350842 max 350842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350842 Ave neighs/atom = 87.7105 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.742959816099, Press = 33.7371149697557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 15.231431 15.231431 -136.16569 -136.16569 292.88799 292.88799 1130442.4 1130442.4 40.91574 40.91574 20000 24.224833 24.224833 -125.78626 -125.78626 290.20664 290.20664 1259985.2 1259985.2 46.291055 46.291055 Loop time of 10.264 on 1 procs for 1000 steps with 4000 atoms Performance: 8.418 ns/day, 2.851 hours/ns, 97.428 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7626 | 9.7626 | 9.7626 | 0.0 | 95.11 Neigh | 0.18608 | 0.18608 | 0.18608 | 0.0 | 1.81 Comm | 0.0519 | 0.0519 | 0.0519 | 0.0 | 0.51 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24023 | 0.24023 | 0.24023 | 0.0 | 2.34 Other | | 0.0232 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539 ave 5539 max 5539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318666 ave 318666 max 318666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318666 Ave neighs/atom = 79.6665 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.758830070404, Press = 34.529654885935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 24.224833 24.224833 -125.78626 -125.78626 290.20664 290.20664 1259985.2 1259985.2 46.291055 46.291055 21000 37.565698 37.565698 -113.57338 -113.57338 292.38879 292.38879 1419981.3 1419981.3 49.86217 49.86217 Loop time of 9.06065 on 1 procs for 1000 steps with 4000 atoms Performance: 9.536 ns/day, 2.517 hours/ns, 110.367 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5998 | 8.5998 | 8.5998 | 0.0 | 94.91 Neigh | 0.15875 | 0.15875 | 0.15875 | 0.0 | 1.75 Comm | 0.049032 | 0.049032 | 0.049032 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23133 | 0.23133 | 0.23133 | 0.0 | 2.55 Other | | 0.02174 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5268 ave 5268 max 5268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284582 ave 284582 max 284582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284582 Ave neighs/atom = 71.1455 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.787383488389, Press = 35.4469682024937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 37.565698 37.565698 -113.57338 -113.57338 292.38879 292.38879 1419981.3 1419981.3 49.86217 49.86217 22000 48.216694 48.216694 -102.72096 -102.72096 291.99913 291.99913 1609264.4 1609264.4 43.651038 43.651038 Loop time of 9.38124 on 1 procs for 1000 steps with 4000 atoms Performance: 9.210 ns/day, 2.606 hours/ns, 106.596 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8473 | 8.8473 | 8.8473 | 0.0 | 94.31 Neigh | 0.19091 | 0.19091 | 0.19091 | 0.0 | 2.04 Comm | 0.047236 | 0.047236 | 0.047236 | 0.0 | 0.50 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2604 | 0.2604 | 0.2604 | 0.0 | 2.78 Other | | 0.03536 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5011 ave 5011 max 5011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253862 ave 253862 max 253862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253862 Ave neighs/atom = 63.4655 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822690301944, Press = 36.118521122983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.456 | 9.456 | 9.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 48.216694 48.216694 -102.72096 -102.72096 291.99913 291.99913 1609264.4 1609264.4 43.651038 43.651038 23000 60.073174 60.073174 -91.419697 -91.419697 293.07323 293.07323 1829803.4 1829803.4 43.266795 43.266795 Loop time of 10.0501 on 1 procs for 1000 steps with 4000 atoms Performance: 8.597 ns/day, 2.792 hours/ns, 99.501 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3991 | 9.3991 | 9.3991 | 0.0 | 93.52 Neigh | 0.19959 | 0.19959 | 0.19959 | 0.0 | 1.99 Comm | 0.058709 | 0.058709 | 0.058709 | 0.0 | 0.58 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.36604 | 0.36604 | 0.36604 | 0.0 | 3.64 Other | | 0.02664 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224384 ave 224384 max 224384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224384 Ave neighs/atom = 56.096 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840743921064, Press = 36.5657071600216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.456 | 9.456 | 9.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 60.073174 60.073174 -91.419697 -91.419697 293.07323 293.07323 1829803.4 1829803.4 43.266795 43.266795 24000 71.490547 71.490547 -80.774047 -80.774047 294.56618 294.56618 2110981.8 2110981.8 41.19232 41.19232 Loop time of 8.73283 on 1 procs for 1000 steps with 4000 atoms Performance: 9.894 ns/day, 2.426 hours/ns, 114.510 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2065 | 8.2065 | 8.2065 | 0.0 | 93.97 Neigh | 0.1966 | 0.1966 | 0.1966 | 0.0 | 2.25 Comm | 0.043633 | 0.043633 | 0.043633 | 0.0 | 0.50 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26456 | 0.26456 | 0.26456 | 0.0 | 3.03 Other | | 0.02155 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196954 ave 196954 max 196954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196954 Ave neighs/atom = 49.2385 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.853773719958, Press = 37.0881307106021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.46 | 9.46 | 9.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 71.490547 71.490547 -80.774047 -80.774047 294.56618 294.56618 2110981.8 2110981.8 41.19232 41.19232 25000 77.846883 77.846883 -72.06582 -72.06582 290.01629 290.01629 2431584 2431584 39.309836 39.309836 Loop time of 7.28656 on 1 procs for 1000 steps with 4000 atoms Performance: 11.857 ns/day, 2.024 hours/ns, 137.239 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7995 | 6.7995 | 6.7995 | 0.0 | 93.32 Neigh | 0.17802 | 0.17802 | 0.17802 | 0.0 | 2.44 Comm | 0.039934 | 0.039934 | 0.039934 | 0.0 | 0.55 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23509 | 0.23509 | 0.23509 | 0.0 | 3.23 Other | | 0.03394 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172882 ave 172882 max 172882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172882 Ave neighs/atom = 43.2205 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884044073847, Press = 37.2689720252906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.465 | 9.465 | 9.465 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 77.846883 77.846883 -72.06582 -72.06582 290.01629 290.01629 2431584 2431584 39.309836 39.309836 26000 85.924265 85.924265 -65.200254 -65.200254 292.36063 292.36063 2806996 2806996 37.333458 37.333458 Loop time of 6.68135 on 1 procs for 1000 steps with 4000 atoms Performance: 12.932 ns/day, 1.856 hours/ns, 149.670 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1728 | 6.1728 | 6.1728 | 0.0 | 92.39 Neigh | 0.16482 | 0.16482 | 0.16482 | 0.0 | 2.47 Comm | 0.061007 | 0.061007 | 0.061007 | 0.0 | 0.91 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26161 | 0.26161 | 0.26161 | 0.0 | 3.92 Other | | 0.02109 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3909 ave 3909 max 3909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150608 ave 150608 max 150608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150608 Ave neighs/atom = 37.652 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887475136294, Press = 37.2454732195128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.465 | 9.465 | 9.465 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 85.924265 85.924265 -65.200254 -65.200254 292.36063 292.36063 2806996 2806996 37.333458 37.333458 27000 95.111098 95.111098 -57.901823 -57.901823 296.01387 296.01387 3272783.5 3272783.5 34.897549 34.897549 Loop time of 4.90757 on 1 procs for 1000 steps with 4000 atoms Performance: 17.605 ns/day, 1.363 hours/ns, 203.767 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4463 | 4.4463 | 4.4463 | 0.0 | 90.60 Neigh | 0.1549 | 0.1549 | 0.1549 | 0.0 | 3.16 Comm | 0.036145 | 0.036145 | 0.036145 | 0.0 | 0.74 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25038 | 0.25038 | 0.25038 | 0.0 | 5.10 Other | | 0.01976 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130158 ave 130158 max 130158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130158 Ave neighs/atom = 32.5395 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8775052324, Press = 37.1885045692479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.47 | 9.47 | 9.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 95.111098 95.111098 -57.901823 -57.901823 296.01387 296.01387 3272783.5 3272783.5 34.897549 34.897549 28000 101.06365 101.06365 -50.516033 -50.516033 293.24118 293.24118 3822680.9 3822680.9 31.73102 31.73102 Loop time of 3.88965 on 1 procs for 1000 steps with 4000 atoms Performance: 22.213 ns/day, 1.080 hours/ns, 257.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4876 | 3.4876 | 3.4876 | 0.0 | 89.66 Neigh | 0.13911 | 0.13911 | 0.13911 | 0.0 | 3.58 Comm | 0.033209 | 0.033209 | 0.033209 | 0.0 | 0.85 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21095 | 0.21095 | 0.21095 | 0.0 | 5.42 Other | | 0.01875 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112584 ave 112584 max 112584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112584 Ave neighs/atom = 28.146 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887111425361, Press = 36.9674916006646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.476 | 9.476 | 9.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 101.06365 101.06365 -50.516033 -50.516033 293.24118 293.24118 3822680.9 3822680.9 31.73102 31.73102 29000 108.81619 108.81619 -43.239095 -43.239095 294.16127 294.16127 4480125.4 4480125.4 27.780294 27.780294 Loop time of 3.66739 on 1 procs for 1000 steps with 4000 atoms Performance: 23.559 ns/day, 1.019 hours/ns, 272.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2602 | 3.2602 | 3.2602 | 0.0 | 88.90 Neigh | 0.13623 | 0.13623 | 0.13623 | 0.0 | 3.71 Comm | 0.032855 | 0.032855 | 0.032855 | 0.0 | 0.90 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.21864 | 0.21864 | 0.21864 | 0.0 | 5.96 Other | | 0.01942 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97396 ave 97396 max 97396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97396 Ave neighs/atom = 24.349 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857385443911, Press = 36.6352009953155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.482 | 9.482 | 9.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 108.81619 108.81619 -43.239095 -43.239095 294.16127 294.16127 4480125.4 4480125.4 27.780294 27.780294 30000 112.74981 112.74981 -38.022958 -38.022958 291.68013 291.68013 5252946.1 5252946.1 24.182502 24.182502 Loop time of 3.5708 on 1 procs for 1000 steps with 4000 atoms Performance: 24.196 ns/day, 0.992 hours/ns, 280.049 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1502 | 3.1502 | 3.1502 | 0.0 | 88.22 Neigh | 0.13537 | 0.13537 | 0.13537 | 0.0 | 3.79 Comm | 0.032164 | 0.032164 | 0.032164 | 0.0 | 0.90 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2327 | 0.2327 | 0.2327 | 0.0 | 6.52 Other | | 0.02031 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3017 ave 3017 max 3017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83354 ave 83354 max 83354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83354 Ave neighs/atom = 20.8385 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869693863581, Press = 36.1801104135766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.489 | 9.489 | 9.489 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 112.74981 112.74981 -38.022958 -38.022958 291.68013 291.68013 5252946.1 5252946.1 24.182502 24.182502 31000 119.26202 119.26202 -34.006024 -34.006024 296.50743 296.50743 6182943.1 6182943.1 21.70888 21.70888 Loop time of 3.80587 on 1 procs for 1000 steps with 4000 atoms Performance: 22.702 ns/day, 1.057 hours/ns, 262.752 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3323 | 3.3323 | 3.3323 | 0.0 | 87.56 Neigh | 0.12315 | 0.12315 | 0.12315 | 0.0 | 3.24 Comm | 0.056137 | 0.056137 | 0.056137 | 0.0 | 1.48 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.27479 | 0.27479 | 0.27479 | 0.0 | 7.22 Other | | 0.01941 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 17.7735 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884858940765, Press = 35.6638056351046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.496 | 9.496 | 9.496 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 119.26202 119.26202 -34.006024 -34.006024 296.50743 296.50743 6182943.1 6182943.1 21.70888 21.70888 32000 119.66418 119.66418 -29.097671 -29.097671 287.78988 287.78988 7280965.2 7280965.2 18.620356 18.620356 Loop time of 2.93536 on 1 procs for 1000 steps with 4000 atoms Performance: 29.434 ns/day, 0.815 hours/ns, 340.673 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5029 | 2.5029 | 2.5029 | 0.0 | 85.27 Neigh | 0.13188 | 0.13188 | 0.13188 | 0.0 | 4.49 Comm | 0.028327 | 0.028327 | 0.028327 | 0.0 | 0.97 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.254 | 0.254 | 0.254 | 0.0 | 8.65 Other | | 0.0182 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2680 ave 2680 max 2680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60620 ave 60620 max 60620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60620 Ave neighs/atom = 15.155 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906561207037, Press = 35.0747115511242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.505 | 9.505 | 9.505 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 119.66418 119.66418 -29.097671 -29.097671 287.78988 287.78988 7280965.2 7280965.2 18.620356 18.620356 33000 124.47004 124.47004 -25.536309 -25.536309 290.19745 290.19745 8591580.8 8591580.8 15.911612 15.911612 Loop time of 2.52571 on 1 procs for 1000 steps with 4000 atoms Performance: 34.208 ns/day, 0.702 hours/ns, 395.928 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1351 | 2.1351 | 2.1351 | 0.0 | 84.53 Neigh | 0.11647 | 0.11647 | 0.11647 | 0.0 | 4.61 Comm | 0.028286 | 0.028286 | 0.028286 | 0.0 | 1.12 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 8.96 Other | | 0.01959 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51440 ave 51440 max 51440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51440 Ave neighs/atom = 12.86 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.926464101634, Press = 34.4413472039967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.513 | 9.513 | 9.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 124.47004 124.47004 -25.536309 -25.536309 290.19745 290.19745 8591580.8 8591580.8 15.911612 15.911612 34000 129.65024 129.65024 -22.281974 -22.281974 293.92316 293.92316 10131798 10131798 13.501837 13.501837 Loop time of 2.56858 on 1 procs for 1000 steps with 4000 atoms Performance: 33.637 ns/day, 0.713 hours/ns, 389.319 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1112 | 2.1112 | 2.1112 | 0.0 | 82.19 Neigh | 0.13948 | 0.13948 | 0.13948 | 0.0 | 5.43 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 1.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 10.26 Other | | 0.01849 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43716 ave 43716 max 43716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43716 Ave neighs/atom = 10.929 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924911129147, Press = 33.7655261550678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.532 | 9.532 | 9.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 129.65024 129.65024 -22.281974 -22.281974 293.92316 293.92316 10131798 10131798 13.501837 13.501837 35000 131.69604 131.69604 -19.504793 -19.504793 292.50827 292.50827 11951621 11951621 11.892544 11.892544 Loop time of 2.27298 on 1 procs for 1000 steps with 4000 atoms Performance: 38.012 ns/day, 0.631 hours/ns, 439.952 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.828 | 1.828 | 1.828 | 0.0 | 80.42 Neigh | 0.12172 | 0.12172 | 0.12172 | 0.0 | 5.36 Comm | 0.038968 | 0.038968 | 0.038968 | 0.0 | 1.71 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.26585 | 0.26585 | 0.26585 | 0.0 | 11.70 Other | | 0.01836 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37212 ave 37212 max 37212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37212 Ave neighs/atom = 9.303 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878726501205, Press = 33.0666479984518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.543 | 9.543 | 9.543 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 131.69604 131.69604 -19.504793 -19.504793 292.50827 292.50827 11951621 11951621 11.892544 11.892544 36000 134.51219 134.51219 -16.777298 -16.777298 292.67978 292.67978 14128278 14128278 10.085663 10.085663 Loop time of 2.08625 on 1 procs for 1000 steps with 4000 atoms Performance: 41.414 ns/day, 0.580 hours/ns, 479.330 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6648 | 1.6648 | 1.6648 | 0.0 | 79.80 Neigh | 0.1215 | 0.1215 | 0.1215 | 0.0 | 5.82 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 1.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25777 | 0.25777 | 0.25777 | 0.0 | 12.36 Other | | 0.01777 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2098 ave 2098 max 2098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31606 ave 31606 max 31606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31606 Ave neighs/atom = 7.9015 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844669041228, Press = 32.3615950809394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.567 | 9.567 | 9.567 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 134.51219 134.51219 -16.777298 -16.777298 292.67978 292.67978 14128278 14128278 10.085663 10.085663 37000 134.59709 134.59709 -14.069183 -14.069183 287.60498 287.60498 16704677 16704677 8.6546819 8.6546819 Loop time of 2.01103 on 1 procs for 1000 steps with 4000 atoms Performance: 42.963 ns/day, 0.559 hours/ns, 497.256 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 79.71 Neigh | 0.12132 | 0.12132 | 0.12132 | 0.0 | 6.03 Comm | 0.03985 | 0.03985 | 0.03985 | 0.0 | 1.98 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22854 | 0.22854 | 0.22854 | 0.0 | 11.36 Other | | 0.01829 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1967 ave 1967 max 1967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26748 ave 26748 max 26748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26748 Ave neighs/atom = 6.687 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.859099988034, Press = 31.6509904721141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.579 | 9.579 | 9.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 134.59709 134.59709 -14.069183 -14.069183 287.60498 287.60498 16704677 16704677 8.6546819 8.6546819 38000 138.70812 138.70812 -11.983887 -11.983887 291.5239 291.5239 19734871 19734871 7.3501067 7.3501067 Loop time of 1.7453 on 1 procs for 1000 steps with 4000 atoms Performance: 49.505 ns/day, 0.485 hours/ns, 572.969 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3303 | 1.3303 | 1.3303 | 0.0 | 76.22 Neigh | 0.10893 | 0.10893 | 0.10893 | 0.0 | 6.24 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 1.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26373 | 0.26373 | 0.26373 | 0.0 | 15.11 Other | | 0.0185 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1848 ave 1848 max 1848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22906 ave 22906 max 22906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22906 Ave neighs/atom = 5.7265 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867271388027, Press = 30.9400298645227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.607 | 9.607 | 9.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 138.70812 138.70812 -11.983887 -11.983887 291.5239 291.5239 19734871 19734871 7.3501067 7.3501067 39000 141.65722 141.65722 -10.680661 -10.680661 294.70796 294.70796 23313679 23313679 6.655967 6.655967 Loop time of 2.34088 on 1 procs for 1000 steps with 4000 atoms Performance: 36.909 ns/day, 0.650 hours/ns, 427.191 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7828 | 1.7828 | 1.7828 | 0.0 | 76.16 Neigh | 0.16518 | 0.16518 | 0.16518 | 0.0 | 7.06 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 1.50 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3099 | 0.3099 | 0.3099 | 0.0 | 13.24 Other | | 0.04775 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1730 ave 1730 max 1730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 4.852 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.873234425391, Press = 30.2360337521369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.623 | 9.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 141.65722 141.65722 -10.680661 -10.680661 294.70796 294.70796 23313679 23313679 6.655967 6.655967 40000 142.78213 142.78213 -9.42208 -9.42208 294.44936 294.44936 27586156 27586156 5.5025887 5.5025887 Loop time of 1.74738 on 1 procs for 1000 steps with 4000 atoms Performance: 49.446 ns/day, 0.485 hours/ns, 572.286 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 72.11 Neigh | 0.12964 | 0.12964 | 0.12964 | 0.0 | 7.42 Comm | 0.035749 | 0.035749 | 0.035749 | 0.0 | 2.05 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.29108 | 0.29108 | 0.29108 | 0.0 | 16.66 Other | | 0.03086 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16454 ave 16454 max 16454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16454 Ave neighs/atom = 4.1135 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.871904875384, Press = 29.5459780924736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.656 | 9.656 | 9.656 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 142.78213 142.78213 -9.42208 -9.42208 294.44936 294.44936 27586156 27586156 5.5025887 5.5025887 41000 144.41328 144.41328 -7.6330455 -7.6330455 294.14392 294.14392 32629796 32629796 4.7821757 4.7821757 Loop time of 1.25709 on 1 procs for 1000 steps with 4000 atoms Performance: 68.730 ns/day, 0.349 hours/ns, 795.486 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87609 | 0.87609 | 0.87609 | 0.0 | 69.69 Neigh | 0.10805 | 0.10805 | 0.10805 | 0.0 | 8.60 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 1.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23834 | 0.23834 | 0.23834 | 0.0 | 18.96 Other | | 0.01556 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1513 ave 1513 max 1513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13800 Ave neighs/atom = 3.45 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.880646256394, Press = 28.8693123669956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.692 | 9.692 | 9.692 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 144.41328 144.41328 -7.6330455 -7.6330455 294.14392 294.14392 32629796 32629796 4.7821757 4.7821757 42000 148.34654 148.34654 -6.8336987 -6.8336987 300.20669 300.20669 38586950 38586950 4.1175901 4.1175901 Loop time of 1.27695 on 1 procs for 1000 steps with 4000 atoms Performance: 67.661 ns/day, 0.355 hours/ns, 783.115 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89477 | 0.89477 | 0.89477 | 0.0 | 70.07 Neigh | 0.096516 | 0.096516 | 0.096516 | 0.0 | 7.56 Comm | 0.031402 | 0.031402 | 0.031402 | 0.0 | 2.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23872 | 0.23872 | 0.23872 | 0.0 | 18.69 Other | | 0.0155 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11824 ave 11824 max 11824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11824 Ave neighs/atom = 2.956 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.886628624272, Press = 28.2085427120875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.733 | 9.733 | 9.733 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 148.34654 148.34654 -6.8336987 -6.8336987 300.20669 300.20669 38586950 38586950 4.1175901 4.1175901 43000 146.83456 146.83456 -6.0463877 -6.0463877 295.75856 295.75856 45625011 45625011 3.4757269 3.4757269 Loop time of 1.06519 on 1 procs for 1000 steps with 4000 atoms Performance: 81.112 ns/day, 0.296 hours/ns, 938.800 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72305 | 0.72305 | 0.72305 | 0.0 | 67.88 Neigh | 0.094912 | 0.094912 | 0.094912 | 0.0 | 8.91 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 1.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21374 | 0.21374 | 0.21374 | 0.0 | 20.07 Other | | 0.01586 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9980 ave 9980 max 9980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9980 Ave neighs/atom = 2.495 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.893099106355, Press = 27.5655139050805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.777 | 9.777 | 9.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 146.83456 146.83456 -6.0463877 -6.0463877 295.75856 295.75856 45625011 45625011 3.4757269 3.4757269 44000 143.97102 143.97102 -5.2300843 -5.2300843 288.63965 288.63965 53941987 53941987 2.8649861 2.8649861 Loop time of 1.51935 on 1 procs for 1000 steps with 4000 atoms Performance: 56.867 ns/day, 0.422 hours/ns, 658.178 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93324 | 0.93324 | 0.93324 | 0.0 | 61.42 Neigh | 0.11598 | 0.11598 | 0.11598 | 0.0 | 7.63 Comm | 0.030242 | 0.030242 | 0.030242 | 0.0 | 1.99 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.39823 | 0.39823 | 0.39823 | 0.0 | 26.21 Other | | 0.04161 | | | 2.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1242 ave 1242 max 1242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8406 ave 8406 max 8406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8406 Ave neighs/atom = 2.1015 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.901955310834, Press = 26.9412789123488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.851 | 9.851 | 9.851 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 143.97102 143.97102 -5.2300843 -5.2300843 288.63965 288.63965 53941987 53941987 2.8649861 2.8649861 45000 145.99924 145.99924 -4.3502389 -4.3502389 290.86126 290.86126 63755732 63755732 2.4409072 2.4409072 Loop time of 1.03413 on 1 procs for 1000 steps with 4000 atoms Performance: 83.548 ns/day, 0.287 hours/ns, 966.993 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66195 | 0.66195 | 0.66195 | 0.0 | 64.01 Neigh | 0.10511 | 0.10511 | 0.10511 | 0.0 | 10.16 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 1.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23628 | 0.23628 | 0.23628 | 0.0 | 22.85 Other | | 0.01445 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1166 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7218 Ave neighs/atom = 1.8045 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.9157221883, Press = 26.3364081303302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.906 | 9.906 | 9.906 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 145.99924 145.99924 -4.3502389 -4.3502389 290.86126 290.86126 63755732 63755732 2.4409072 2.4409072 46000 148.66581 148.66581 -3.7832662 -3.7832662 294.92308 294.92308 75307713 75307713 2.1139357 2.1139357 Loop time of 0.970028 on 1 procs for 1000 steps with 4000 atoms Performance: 89.070 ns/day, 0.269 hours/ns, 1030.898 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6177 | 0.6177 | 0.6177 | 0.0 | 63.68 Neigh | 0.08064 | 0.08064 | 0.08064 | 0.0 | 8.31 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 1.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24116 | 0.24116 | 0.24116 | 0.0 | 24.86 Other | | 0.01472 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1108 ave 1108 max 1108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6146 Ave neighs/atom = 1.5365 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919111817601, Press = 25.7510124756796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.997 | 9.997 | 9.997 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 148.66581 148.66581 -3.7832662 -3.7832662 294.92308 294.92308 75307713 75307713 2.1139357 2.1139357 47000 149.09798 149.09798 -3.2034973 -3.2034973 294.63754 294.63754 88917401 88917401 1.7788709 1.7788709 Loop time of 0.868896 on 1 procs for 1000 steps with 4000 atoms Performance: 99.437 ns/day, 0.241 hours/ns, 1150.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53089 | 0.53089 | 0.53089 | 0.0 | 61.10 Neigh | 0.084851 | 0.084851 | 0.084851 | 0.0 | 9.77 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 1.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2221 | 0.2221 | 0.2221 | 0.0 | 25.56 Other | | 0.01513 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1027 ave 1027 max 1027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 1.306 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923655258066, Press = 25.1852610165517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 149.09798 149.09798 -3.2034973 -3.2034973 294.63754 294.63754 88917401 88917401 1.7788709 1.7788709 48000 148.45341 148.45341 -2.7952805 -2.7952805 292.60086 292.60086 1.0495099e+08 1.0495099e+08 1.5046504 1.5046504 Loop time of 1.11447 on 1 procs for 1000 steps with 4000 atoms Performance: 77.526 ns/day, 0.310 hours/ns, 897.291 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60189 | 0.60189 | 0.60189 | 0.0 | 54.01 Neigh | 0.12408 | 0.12408 | 0.12408 | 0.0 | 11.13 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 2.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31309 | 0.31309 | 0.31309 | 0.0 | 28.09 Other | | 0.04776 | | | 4.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4418 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4418 Ave neighs/atom = 1.1045 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934493036935, Press = 24.6390112924953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.17 | 10.17 | 10.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 148.45341 148.45341 -2.7952805 -2.7952805 292.60086 292.60086 1.0495099e+08 1.0495099e+08 1.5046504 1.5046504 49000 147.60887 147.60887 -2.4453437 -2.4453437 290.29005 290.29005 1.2390881e+08 1.2390881e+08 1.2776248 1.2776248 Loop time of 0.983893 on 1 procs for 1000 steps with 4000 atoms Performance: 87.814 ns/day, 0.273 hours/ns, 1016.371 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52897 | 0.52897 | 0.52897 | 0.0 | 53.76 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 16.38 Comm | 0.023817 | 0.023817 | 0.023817 | 0.0 | 2.42 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23722 | 0.23722 | 0.23722 | 0.0 | 24.11 Other | | 0.03265 | | | 3.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3746 Ave neighs/atom = 0.9365 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944367157872, Press = 24.1121188377588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 147.60887 147.60887 -2.4453437 -2.4453437 290.29005 290.29005 1.2390881e+08 1.2390881e+08 1.2776248 1.2776248 50000 146.01169 146.01169 -2.1081861 -2.1081861 286.54795 286.54795 1.461484e+08 1.461484e+08 1.060974 1.060974 Loop time of 0.802347 on 1 procs for 1000 steps with 4000 atoms Performance: 107.684 ns/day, 0.223 hours/ns, 1246.344 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45624 | 0.45624 | 0.45624 | 0.0 | 56.86 Neigh | 0.095547 | 0.095547 | 0.095547 | 0.0 | 11.91 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 1.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22199 | 0.22199 | 0.22199 | 0.0 | 27.67 Other | | 0.01415 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3184 Ave neighs/atom = 0.796 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945605476466, Press = 23.6037436782056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 146.01169 146.01169 -2.1081861 -2.1081861 286.54795 286.54795 1.461484e+08 1.461484e+08 1.060974 1.060974 51000 148.02272 148.02272 -1.9358268 -1.9358268 290.10498 290.10498 1.7229587e+08 1.7229587e+08 0.91693746 0.91693746 Loop time of 1.12569 on 1 procs for 1000 steps with 4000 atoms Performance: 76.753 ns/day, 0.313 hours/ns, 888.340 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62891 | 0.62891 | 0.62891 | 0.0 | 55.87 Neigh | 0.14864 | 0.14864 | 0.14864 | 0.0 | 13.20 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 1.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31784 | 0.31784 | 0.31784 | 0.0 | 28.23 Other | | 0.01543 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724 Ave neighs/atom = 0.681 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942897973814, Press = 23.1135629531458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.63 | 10.63 | 10.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 148.02272 148.02272 -1.9358268 -1.9358268 290.10498 290.10498 1.7229587e+08 1.7229587e+08 0.91693746 0.91693746 52000 146.89473 146.89473 -1.647248 -1.647248 287.36453 287.36453 2.0314459e+08 2.0314459e+08 0.77305696 0.77305696 Loop time of 0.91579 on 1 procs for 1000 steps with 4000 atoms Performance: 94.345 ns/day, 0.254 hours/ns, 1091.953 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 57.07 Neigh | 0.10396 | 0.10396 | 0.10396 | 0.0 | 11.35 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 1.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26129 | 0.26129 | 0.26129 | 0.0 | 28.53 Other | | 0.01409 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2360 Ave neighs/atom = 0.59 Neighbor list builds = 52 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954731565137, Press = 22.6410553789849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 146.89473 146.89473 -1.647248 -1.647248 287.36453 287.36453 2.0314459e+08 2.0314459e+08 0.77305696 0.77305696 53000 150.04682 150.04682 -1.3573478 -1.3573478 292.90164 292.90164 2.3900402e+08 2.3900402e+08 0.66679132 0.66679132 Loop time of 0.809865 on 1 procs for 1000 steps with 4000 atoms Performance: 106.684 ns/day, 0.225 hours/ns, 1234.774 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42271 | 0.42271 | 0.42271 | 0.0 | 52.20 Neigh | 0.12749 | 0.12749 | 0.12749 | 0.0 | 15.74 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 1.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.23433 | 0.23433 | 0.23433 | 0.0 | 28.93 Other | | 0.01269 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 730 ave 730 max 730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2048 Ave neighs/atom = 0.512 Neighbor list builds = 54 Dangerous builds = 0 if "${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 239004019.139681 A^3 has become larger than 231910452.548941 A^3. Aborting calculation. Total wall time: 0:11:54