# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.7567 3453.7567 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3464 -1595.3464 Loop time of 146.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.588 ns/day, 40.819 hours/ns, 6.805 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.73 | 146.73 | 146.73 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037932 | 0.037932 | 0.037932 | 0.0 | 0.03 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.11 Other | | 0.01859 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3464 -1595.3464 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.45586 513.45586 Loop time of 146.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.589 ns/day, 40.777 hours/ns, 6.812 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.48 | 146.48 | 146.48 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07481 | 0.07481 | 0.07481 | 0.0 | 0.05 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.22285 | 0.22285 | 0.22285 | 0.0 | 0.15 Other | | 0.01885 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089.00 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540634.0 ave 540634 max 540634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540634 Ave neighs/atom = 135.15850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.45586 513.45586 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78553 359.78553 Loop time of 151.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.984 hours/ns, 6.616 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.89 | 150.89 | 150.89 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.03 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.13 Other | | 0.0186 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540806.0 ave 540806 max 540806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540806 Ave neighs/atom = 135.20150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78553 359.78553 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664841 -41.664841 Loop time of 156.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.551 ns/day, 43.521 hours/ns, 6.383 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.44 | 156.44 | 156.44 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039554 | 0.039554 | 0.039554 | 0.0 | 0.03 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.17996 | 0.17996 | 0.17996 | 0.0 | 0.11 Other | | 0.01868 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076.00 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540910.0 ave 540910 max 540910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540910 Ave neighs/atom = 135.22750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664841 -41.664841 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97815 -295.97815 Loop time of 150.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.825 hours/ns, 6.641 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.28 | 150.28 | 150.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059269 | 0.059269 | 0.059269 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1775 | 0.1775 | 0.1775 | 0.0 | 0.12 Other | | 0.04904 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770.0 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.19250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 270.611135334256, Press = -333.668584225082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97815 -295.97815 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4784 2027.4784 Loop time of 151.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.090 hours/ns, 6.600 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.22 | 151.22 | 151.22 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041583 | 0.041583 | 0.041583 | 0.0 | 0.03 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.22261 | 0.22261 | 0.22261 | 0.0 | 0.15 Other | | 0.03863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125.00 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540582.0 ave 540582 max 540582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540582 Ave neighs/atom = 135.14550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.788199575674, Press = 6.19618528094388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4784 2027.4784 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9728 -2174.9728 Loop time of 159.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.354 hours/ns, 6.263 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.37 | 159.37 | 159.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059475 | 0.059475 | 0.059475 | 0.0 | 0.04 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.22257 | 0.22257 | 0.22257 | 0.0 | 0.14 Other | | 0.01882 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541102.0 ave 541102 max 541102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541102 Ave neighs/atom = 135.27550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017667503853, Press = 7.42250097034722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9728 -2174.9728 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30545 -104.30545 Loop time of 150.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.779 hours/ns, 6.649 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.13 | 150.13 | 150.13 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038868 | 0.038868 | 0.038868 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.21999 | 0.21999 | 0.21999 | 0.0 | 0.15 Other | | 0.01849 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080.00 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540444.0 ave 540444 max 540444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540444 Ave neighs/atom = 135.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.964957673213, Press = -22.16509415292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30545 -104.30545 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80964 271.80964 44081.577 44081.577 584.35231 584.35231 Loop time of 154.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.823 hours/ns, 6.487 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.87 | 153.87 | 153.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.22495 | 0.22495 | 0.22495 | 0.0 | 0.15 Other | | 0.02865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540764.0 ave 540764 max 540764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540764 Ave neighs/atom = 135.19100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.602527218902, Press = 1.69507270796218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80964 271.80964 44081.577 44081.577 584.35231 584.35231 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.1835 278.1835 44139.015 44139.015 -1088.1317 -1088.1317 Loop time of 144.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.241 hours/ns, 6.903 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.59 | 144.59 | 144.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.20195 | 0.20195 | 0.20195 | 0.0 | 0.14 Other | | 0.01867 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082.00 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540848.0 ave 540848 max 540848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540848 Ave neighs/atom = 135.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.920792439112, Press = -2.82755174919805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.1835 278.1835 44139.015 44139.015 -1088.1317 -1088.1317 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17787 265.17787 44083.794 44083.794 858.00671 858.00671 Loop time of 144.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.262 hours/ns, 6.899 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.6 | 144.6 | 144.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089551 | 0.089551 | 0.089551 | 0.0 | 0.06 Output | 0.019388 | 0.019388 | 0.019388 | 0.0 | 0.01 Modify | 0.17531 | 0.17531 | 0.17531 | 0.0 | 0.12 Other | | 0.05466 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138.00 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540762.0 ave 540762 max 540762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540762 Ave neighs/atom = 135.19050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.111361665723, Press = -5.06891784804958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17787 265.17787 44083.794 44083.794 858.00671 858.00671 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93851 272.93851 44077.692 44077.692 626.52692 626.52692 Loop time of 149.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.503 hours/ns, 6.693 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.15 | 149.15 | 149.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.18214 | 0.18214 | 0.18214 | 0.0 | 0.12 Other | | 0.01881 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540924.0 ave 540924 max 540924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540924 Ave neighs/atom = 135.23100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.170103276269, Press = 6.06944922587587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93851 272.93851 44077.692 44077.692 626.52692 626.52692 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69312 277.69312 44168.989 44168.989 -2879.6645 -2879.6645 Loop time of 148.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.224 hours/ns, 6.738 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.16 | 148.16 | 148.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.11 Other | | 0.01863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190.00 ave 6190 max 6190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878.0 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.21950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.041614262033, Press = -4.17402909089685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69312 277.69312 44168.989 44168.989 -2879.6645 -2879.6645 14000 -17520.906 -17520.906 -17661.443 -17661.443 271.87877 271.87877 44067.122 44067.122 971.53324 971.53324 Loop time of 150.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.712 hours/ns, 6.659 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.88 | 149.88 | 149.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20246 | 0.20246 | 0.20246 | 0.0 | 0.13 Other | | 0.03858 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079.00 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540552.0 ave 540552 max 540552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540552 Ave neighs/atom = 135.13800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838299550179, Press = -4.4301537608455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17520.906 -17520.906 -17661.443 -17661.443 271.87877 271.87877 44067.122 44067.122 971.53324 971.53324 15000 -17517.759 -17517.759 -17657.375 -17657.375 270.09709 270.09709 44096.813 44096.813 152.43593 152.43593 Loop time of 154.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.902 hours/ns, 6.475 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.12 | 154.12 | 154.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059212 | 0.059212 | 0.059212 | 0.0 | 0.04 Output | 6.31e-05 | 6.31e-05 | 6.31e-05 | 0.0 | 0.00 Modify | 0.22424 | 0.22424 | 0.22424 | 0.0 | 0.15 Other | | 0.03878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182.00 ave 6182 max 6182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540946.0 ave 540946 max 540946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540946 Ave neighs/atom = 135.23650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.824871426419, Press = 1.52567149945522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17517.759 -17517.759 -17657.375 -17657.375 270.09709 270.09709 44096.813 44096.813 152.43593 152.43593 16000 -17513.576 -17513.576 -17658.037 -17658.037 279.47029 279.47029 44126.703 44126.703 -1048.9099 -1048.9099 Loop time of 152.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.248 hours/ns, 6.575 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.79 | 151.79 | 151.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.03 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.24256 | 0.24256 | 0.24256 | 0.0 | 0.16 Other | | 0.01868 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089.00 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540802.0 ave 540802 max 540802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540802 Ave neighs/atom = 135.20050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.766945779235, Press = -2.13061684920543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17513.576 -17513.576 -17658.037 -17658.037 279.47029 279.47029 44126.703 44126.703 -1048.9099 -1048.9099 17000 -17520.547 -17520.547 -17660.342 -17660.342 270.44306 270.44306 44076.829 44076.829 633.08639 633.08639 Loop time of 149.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.392 hours/ns, 6.711 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.75 | 148.75 | 148.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039075 | 0.039075 | 0.039075 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.20162 | 0.20162 | 0.20162 | 0.0 | 0.14 Other | | 0.01866 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540746.0 ave 540746 max 540746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540746 Ave neighs/atom = 135.18650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.73308936658, Press = -2.6415483100845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17520.547 -17520.547 -17660.342 -17660.342 270.44306 270.44306 44076.829 44076.829 633.08639 633.08639 18000 -17515.04 -17515.04 -17657.616 -17657.616 275.82337 275.82337 44069.313 44069.313 1228.2946 1228.2946 Loop time of 151.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.213 hours/ns, 6.580 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.71 | 151.71 | 151.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 0.03 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 0.13 Other | | 0.01893 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100.00 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770.0 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.19250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.665648228042, Press = 3.63724246012749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17515.04 -17515.04 -17657.616 -17657.616 275.82337 275.82337 44069.313 44069.313 1228.2946 1228.2946 19000 -17517.961 -17517.961 -17658.624 -17658.624 272.12157 272.12157 44151.997 44151.997 -2275.4194 -2275.4194 Loop time of 149.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.577 hours/ns, 6.681 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.39 | 149.39 | 149.39 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039755 | 0.039755 | 0.039755 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 0.15 Other | | 0.01867 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195.00 ave 6195 max 6195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541026.0 ave 541026 max 541026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541026 Ave neighs/atom = 135.25650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.641211264008, Press = -2.12106074561369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17517.961 -17517.961 -17658.624 -17658.624 272.12157 272.12157 44151.997 44151.997 -2275.4194 -2275.4194 20000 -17516.166 -17516.166 -17656.372 -17656.372 271.23783 271.23783 44070.347 44070.347 1353.9443 1353.9443 Loop time of 145.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.403 hours/ns, 6.875 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.23 | 145.23 | 145.23 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.11 Other | | 0.0187 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038.00 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540550.0 ave 540550 max 540550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540550 Ave neighs/atom = 135.13750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.614863270346, Press = -1.78343651993057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17516.166 -17516.166 -17656.372 -17656.372 271.23783 271.23783 44070.347 44070.347 1353.9443 1353.9443 21000 -17518.719 -17518.719 -17661.095 -17661.095 275.43529 275.43529 44104.697 44104.697 -531.8929 -531.8929 Loop time of 148.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.370 hours/ns, 6.715 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.67 | 148.67 | 148.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 0.03 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.20352 | 0.20352 | 0.20352 | 0.0 | 0.14 Other | | 0.01867 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6202.00 ave 6202 max 6202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540988.0 ave 540988 max 540988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540988 Ave neighs/atom = 135.24700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.502805443367, Press = 1.68402300840067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17518.719 -17518.719 -17661.095 -17661.095 275.43529 275.43529 44104.697 44104.697 -531.8929 -531.8929 22000 -17517.254 -17517.254 -17658.548 -17658.548 273.3424 273.3424 44119.353 44119.353 -897.15782 -897.15782 Loop time of 147.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.083 hours/ns, 6.761 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.56 | 147.56 | 147.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059052 | 0.059052 | 0.059052 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24377 | 0.24377 | 0.24377 | 0.0 | 0.16 Other | | 0.03872 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071.00 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540816.0 ave 540816 max 540816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540816 Ave neighs/atom = 135.20400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.53470271898, Press = -1.74522485035693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17517.254 -17517.254 -17658.548 -17658.548 273.3424 273.3424 44119.353 44119.353 -897.15782 -897.15782 23000 -17511.732 -17511.732 -17655.526 -17655.526 278.17787 278.17787 44100.026 44100.026 259.04447 259.04447 Loop time of 134.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.480 hours/ns, 7.411 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.69 | 134.69 | 134.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039835 | 0.039835 | 0.039835 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.13 Other | | 0.0188 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150.00 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540822.0 ave 540822 max 540822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540822 Ave neighs/atom = 135.20550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.629658728929, Press = -0.238767782289624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17511.732 -17511.732 -17655.526 -17655.526 278.17787 278.17787 44100.026 44100.026 259.04447 259.04447 24000 -17518.9 -17518.9 -17659.392 -17659.392 271.79122 271.79122 44102.634 44102.634 -346.63098 -346.63098 Loop time of 137.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.295 hours/ns, 7.254 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.61 | 137.61 | 137.61 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045347 | 0.045347 | 0.045347 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.19363 | 0.19363 | 0.19363 | 0.0 | 0.14 Other | | 0.01877 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6083.00 ave 6083 max 6083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540926.0 ave 540926 max 540926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540926 Ave neighs/atom = 135.23150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.68750209793, Press = -0.540402197475515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17518.9 -17518.9 -17659.392 -17659.392 271.79122 271.79122 44102.634 44102.634 -346.63098 -346.63098 25000 -17514.47 -17514.47 -17655.579 -17655.579 272.98604 272.98604 44106.617 44106.617 -93.967084 -93.967084 Loop time of 136.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.928 hours/ns, 7.324 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.3 | 136.3 | 136.3 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039222 | 0.039222 | 0.039222 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18239 | 0.18239 | 0.18239 | 0.0 | 0.13 Other | | 0.01858 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116.00 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540808.0 ave 540808 max 540808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540808 Ave neighs/atom = 135.20200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.719596968405, Press = -0.661020319738887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17514.47 -17514.47 -17655.579 -17655.579 272.98604 272.98604 44106.617 44106.617 -93.967084 -93.967084 26000 -17518.616 -17518.616 -17656.219 -17656.219 266.20282 266.20282 44093.424 44093.424 337.05627 337.05627 Loop time of 137.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.142 hours/ns, 7.283 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.08 | 137.08 | 137.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039436 | 0.039436 | 0.039436 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17688 | 0.17688 | 0.17688 | 0.0 | 0.13 Other | | 0.01884 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117.00 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540782.0 ave 540782 max 540782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540782 Ave neighs/atom = 135.19550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.661119451931, Press = -1.00994969431182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17518.616 -17518.616 -17656.219 -17656.219 266.20282 266.20282 44093.424 44093.424 337.05627 337.05627 27000 -17517.756 -17517.756 -17659.354 -17659.354 273.93036 273.93036 44100.277 44100.277 -247.93613 -247.93613 Loop time of 140.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.895 hours/ns, 7.142 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.78 | 139.78 | 139.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18747 | 0.18747 | 0.18747 | 0.0 | 0.13 Other | | 0.01878 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102.00 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540822.0 ave 540822 max 540822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540822 Ave neighs/atom = 135.20550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.658883780074, Press = -0.457365533496527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.756 -17517.756 -17659.354 -17659.354 273.93036 273.93036 44100.277 44100.277 -247.93613 -247.93613 28000 -17515.169 -17515.169 -17656.466 -17656.466 273.35003 273.35003 44106.407 44106.407 -180.2435 -180.2435 Loop time of 140.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.041 hours/ns, 7.115 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.29 | 140.29 | 140.29 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18286 | 0.18286 | 0.18286 | 0.0 | 0.13 Other | | 0.03884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107.00 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540778.0 ave 540778 max 540778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540778 Ave neighs/atom = 135.19450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.667556621647, Press = -1.41500463176125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17515.169 -17515.169 -17656.466 -17656.466 273.35003 273.35003 44106.407 44106.407 -180.2435 -180.2435 29000 -17516.505 -17516.505 -17656.017 -17656.017 269.89465 269.89465 44068.119 44068.119 1457.2925 1457.2925 Loop time of 138.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.475 hours/ns, 7.220 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.21 | 138.21 | 138.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060205 | 0.060205 | 0.060205 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2214 | 0.2214 | 0.2214 | 0.0 | 0.16 Other | | 0.01859 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540776.0 ave 540776 max 540776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540776 Ave neighs/atom = 135.19400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.72681745912, Press = -0.487870589908558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17516.505 -17516.505 -17656.017 -17656.017 269.89465 269.89465 44068.119 44068.119 1457.2925 1457.2925 30000 -17512.256 -17512.256 -17654.808 -17654.808 275.77656 275.77656 44131.168 44131.168 -1028.6861 -1028.6861 Loop time of 133.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.201 hours/ns, 7.467 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.65 | 133.65 | 133.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21073 | 0.21073 | 0.21073 | 0.0 | 0.16 Other | | 0.0189 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118.00 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540862.0 ave 540862 max 540862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540862 Ave neighs/atom = 135.21550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.787375858436, Press = 0.789229260357863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17512.256 -17512.256 -17654.808 -17654.808 275.77656 275.77656 44131.168 44131.168 -1028.6861 -1028.6861 31000 -17515.01 -17515.01 -17655.963 -17655.963 272.68287 272.68287 44113.517 44113.517 -425.89219 -425.89219 Loop time of 135.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.638 hours/ns, 7.380 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.23 | 135.23 | 135.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040169 | 0.040169 | 0.040169 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.14 Other | | 0.03905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540634.0 ave 540634 max 540634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540634 Ave neighs/atom = 135.15850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.846240934902, Press = -2.69036882649836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17515.01 -17515.01 -17655.963 -17655.963 272.68287 272.68287 44113.517 44113.517 -425.89219 -425.89219 32000 -17517.191 -17517.191 -17658.201 -17658.201 272.79296 272.79296 44058.416 44058.416 1569.0801 1569.0801 Loop time of 136.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.940 hours/ns, 7.321 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.35 | 136.35 | 136.35 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039149 | 0.039149 | 0.039149 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.13 Other | | 0.01876 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099.00 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540712.0 ave 540712 max 540712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540712 Ave neighs/atom = 135.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.814852882423, Press = 0.260922226783508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17517.191 -17517.191 -17658.201 -17658.201 272.79296 272.79296 44058.416 44058.416 1569.0801 1569.0801 33000 -17518.861 -17518.861 -17658.532 -17658.532 270.20336 270.20336 44115.215 44115.215 -827.83864 -827.83864 Loop time of 138.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.585 hours/ns, 7.199 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.6 | 138.6 | 138.6 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079498 | 0.079498 | 0.079498 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20452 | 0.20452 | 0.20452 | 0.0 | 0.15 Other | | 0.01889 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139.00 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540946.0 ave 540946 max 540946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540946 Ave neighs/atom = 135.23650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.810339037513, Press = -0.458287095315209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17518.861 -17518.861 -17658.532 -17658.532 270.20336 270.20336 44115.215 44115.215 -827.83864 -827.83864 34000 -17514.177 -17514.177 -17655.269 -17655.269 272.95265 272.95265 44101.111 44101.111 206.23719 206.23719 Loop time of 139.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.656 hours/ns, 7.186 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.89 | 138.89 | 138.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052657 | 0.052657 | 0.052657 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20393 | 0.20393 | 0.20393 | 0.0 | 0.15 Other | | 0.01873 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149.00 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540768.0 ave 540768 max 540768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540768 Ave neighs/atom = 135.19200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.775059703151, Press = -0.874684015107564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17514.177 -17514.177 -17655.269 -17655.269 272.95265 272.95265 44101.111 44101.111 206.23719 206.23719 35000 -17517.568 -17517.568 -17657.132 -17657.132 269.99584 269.99584 44090.419 44090.419 375.20252 375.20252 Loop time of 155.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.262 hours/ns, 6.421 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.43 | 155.43 | 155.43 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059579 | 0.059579 | 0.059579 | 0.0 | 0.04 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.23633 | 0.23633 | 0.23633 | 0.0 | 0.15 Other | | 0.0186 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141.00 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770.0 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.19250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838631839267, Press = -0.0393058794684688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17517.568 -17517.568 -17657.132 -17657.132 269.99584 269.99584 44090.419 44090.419 375.20252 375.20252 36000 -17511.915 -17511.915 -17655.203 -17655.203 277.20037 277.20037 44143.51 44143.51 -1480.5976 -1480.5976 Loop time of 186.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.688 hours/ns, 5.374 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.65 | 185.65 | 185.65 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079665 | 0.079665 | 0.079665 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.30925 | 0.30925 | 0.30925 | 0.0 | 0.17 Other | | 0.03882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540852.0 ave 540852 max 540852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540852 Ave neighs/atom = 135.21300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.876285191999, Press = -1.11945654976529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17511.915 -17511.915 -17655.203 -17655.203 277.20037 277.20037 44143.51 44143.51 -1480.5976 -1480.5976 37000 -17516.678 -17516.678 -17657.753 -17657.753 272.91909 272.91909 44044.813 44044.813 2319.9771 2319.9771 Loop time of 184.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.233 hours/ns, 5.422 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.12 | 184.12 | 184.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079429 | 0.079429 | 0.079429 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22208 | 0.22208 | 0.22208 | 0.0 | 0.12 Other | | 0.01868 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115.00 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540596.0 ave 540596 max 540596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540596 Ave neighs/atom = 135.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901557818952, Press = -1.63335645017026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17516.678 -17516.678 -17657.753 -17657.753 272.91909 272.91909 44044.813 44044.813 2319.9771 2319.9771 38000 -17513.565 -17513.565 -17656.07 -17656.07 275.68589 275.68589 44107.035 44107.035 -137.20759 -137.20759 Loop time of 186.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.923 hours/ns, 5.350 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.64 | 186.64 | 186.64 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079438 | 0.079438 | 0.079438 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.10 Other | | 0.01944 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087.00 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540876.0 ave 540876 max 540876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540876 Ave neighs/atom = 135.21900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910043284286, Press = 1.26978942611008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17513.565 -17513.565 -17656.07 -17656.07 275.68589 275.68589 44107.035 44107.035 -137.20759 -137.20759 39000 -17514.093 -17514.093 -17655.335 -17655.335 273.24271 273.24271 44131.143 44131.143 -1018.6685 -1018.6685 Loop time of 174.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.351 hours/ns, 5.745 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.71 | 173.71 | 173.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 0.02 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.265 | 0.265 | 0.265 | 0.0 | 0.15 Other | | 0.05137 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128.00 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540862.0 ave 540862 max 540862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540862 Ave neighs/atom = 135.21550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904423896438, Press = -1.30879828109256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17514.093 -17514.093 -17655.335 -17655.335 273.24271 273.24271 44131.143 44131.143 -1018.6685 -1018.6685 40000 -17519.178 -17519.178 -17658.949 -17658.949 270.39596 270.39596 44060.403 44060.403 1432.9513 1432.9513 Loop time of 172.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.502 ns/day, 47.780 hours/ns, 5.814 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.71 | 171.71 | 171.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039458 | 0.039458 | 0.039458 | 0.0 | 0.02 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18159 | 0.18159 | 0.18159 | 0.0 | 0.11 Other | | 0.07858 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111.00 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540672.0 ave 540672 max 540672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540672 Ave neighs/atom = 135.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863553999506, Press = -0.708704351334952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17519.178 -17519.178 -17658.949 -17658.949 270.39596 270.39596 44060.403 44060.403 1432.9513 1432.9513 41000 -17514.212 -17514.212 -17654.199 -17654.199 270.81406 270.81406 44109.367 44109.367 -65.108357 -65.108357 Loop time of 171.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.668 hours/ns, 5.827 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.34 | 171.34 | 171.34 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040268 | 0.040268 | 0.040268 | 0.0 | 0.02 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.20407 | 0.20407 | 0.20407 | 0.0 | 0.12 Other | | 0.01892 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540888.0 ave 540888 max 540888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540888 Ave neighs/atom = 135.22200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843652008928, Press = 0.856722631209863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.212 -17514.212 -17654.199 -17654.199 270.81406 270.81406 44109.367 44109.367 -65.108357 -65.108357 42000 -17518.782 -17518.782 -17656.879 -17656.879 267.15872 267.15872 44127.022 44127.022 -1198.4449 -1198.4449 Loop time of 178.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.548 hours/ns, 5.606 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.05 | 178.05 | 178.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24014 | 0.24014 | 0.24014 | 0.0 | 0.13 Other | | 0.03895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096.00 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540790.0 ave 540790 max 540790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540790 Ave neighs/atom = 135.19750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.878960518084, Press = -1.3539967604146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17518.782 -17518.782 -17656.879 -17656.879 267.15872 267.15872 44127.022 44127.022 -1198.4449 -1198.4449 43000 -17512.032 -17512.032 -17653.706 -17653.706 274.07768 274.07768 44062.011 44062.011 1918.6467 1918.6467 Loop time of 168.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.748 hours/ns, 5.942 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.9 | 167.9 | 167.9 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059542 | 0.059542 | 0.059542 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27166 | 0.27166 | 0.27166 | 0.0 | 0.16 Other | | 0.05914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128.00 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540810.0 ave 540810 max 540810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540810 Ave neighs/atom = 135.20250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89983208348, Press = -0.684609524918296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17512.032 -17512.032 -17653.706 -17653.706 274.07768 274.07768 44062.011 44062.011 1918.6467 1918.6467 44000 -17517.701 -17517.701 -17656.981 -17656.981 269.44511 269.44511 44122.011 44122.011 -933.28297 -933.28297 Loop time of 160.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.687 hours/ns, 6.216 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.59 | 160.59 | 160.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039686 | 0.039686 | 0.039686 | 0.0 | 0.02 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.22451 | 0.22451 | 0.22451 | 0.0 | 0.14 Other | | 0.01912 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541086.0 ave 541086 max 541086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541086 Ave neighs/atom = 135.27150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.937024103718, Press = 0.919926607100067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17517.701 -17517.701 -17656.981 -17656.981 269.44511 269.44511 44122.011 44122.011 -933.28297 -933.28297 45000 -17509.602 -17509.602 -17652.792 -17652.792 277.00921 277.00921 44124.245 44124.245 -427.3561 -427.3561 Loop time of 149.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.493 hours/ns, 6.695 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.05 | 149.05 | 149.05 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039636 | 0.039636 | 0.039636 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26356 | 0.26356 | 0.26356 | 0.0 | 0.18 Other | | 0.01866 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112.00 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540662.0 ave 540662 max 540662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540662 Ave neighs/atom = 135.16550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.975104008053, Press = -1.74517289150995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17509.602 -17509.602 -17652.792 -17652.792 277.00921 277.00921 44124.245 44124.245 -427.3561 -427.3561 46000 -17518.918 -17518.918 -17657.202 -17657.202 267.52134 267.52134 44067.009 44067.009 1302.912 1302.912 Loop time of 150.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.718 hours/ns, 6.659 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.95 | 149.95 | 149.95 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1738 | 0.1738 | 0.1738 | 0.0 | 0.12 Other | | 0.01902 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089.00 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540598.0 ave 540598 max 540598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540598 Ave neighs/atom = 135.14950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44100.8950597938 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0