# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6133156493306164*${_u_distance} variable latticeconst_converted equal 3.6133156493306164*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331564933062 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6297173106 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6297173106/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6297173106/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6297173106/(1*1*${_u_distance}) variable V0_metal equal 47175.6297173106/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6297173106*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6297173106 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47175.63 47175.63 2962.7501 2962.7501 1000 -13891.154 -13891.154 -14025.485 -14025.485 259.87077 259.87077 47819.315 47819.315 442.3156 442.3156 Loop time of 114.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.722 hours/ns, 8.757 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.9 | 113.9 | 113.9 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038713 | 0.038713 | 0.038713 | 0.0 | 0.03 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.2399 | 0.2399 | 0.2399 | 0.0 | 0.21 Other | | 0.01908 | | | 0.02 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13891.154 -13891.154 -14025.485 -14025.485 259.87077 259.87077 47819.315 47819.315 442.3156 442.3156 2000 -13900.169 -13900.169 -14032.673 -14032.673 256.33861 256.33861 47811.972 47811.972 -61.728881 -61.728881 Loop time of 120.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.550 hours/ns, 8.279 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.46 | 120.46 | 120.46 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040175 | 0.040175 | 0.040175 | 0.0 | 0.03 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.26335 | 0.26335 | 0.26335 | 0.0 | 0.22 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532064.0 ave 532064 max 532064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532064 Ave neighs/atom = 133.01600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13900.169 -13900.169 -14032.673 -14032.673 256.33861 256.33861 47811.972 47811.972 -61.728881 -61.728881 3000 -13897.662 -13897.662 -14031.622 -14031.622 259.15446 259.15446 47835.404 47835.404 -463.39851 -463.39851 Loop time of 123.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.185 hours/ns, 8.126 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.73 | 122.73 | 122.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058742 | 0.058742 | 0.058742 | 0.0 | 0.05 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.24472 | 0.24472 | 0.24472 | 0.0 | 0.20 Other | | 0.02904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532862.0 ave 532862 max 532862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532862 Ave neighs/atom = 133.21550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13897.662 -13897.662 -14031.622 -14031.622 259.15446 259.15446 47835.404 47835.404 -463.39851 -463.39851 4000 -13897.892 -13897.892 -14028.238 -14028.238 252.16278 252.16278 47854.41 47854.41 -787.92399 -787.92399 Loop time of 122.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.052 hours/ns, 8.157 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.31 | 122.31 | 122.31 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04133 | 0.04133 | 0.04133 | 0.0 | 0.03 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.21773 | 0.21773 | 0.21773 | 0.0 | 0.18 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532924.0 ave 532924 max 532924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532924 Ave neighs/atom = 133.23100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13897.892 -13897.892 -14028.238 -14028.238 252.16278 252.16278 47854.41 47854.41 -787.92399 -787.92399 5000 -13900.495 -13900.495 -14027.377 -14027.377 245.46266 245.46266 47857.258 47857.258 -765.09378 -765.09378 Loop time of 127.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.377 hours/ns, 7.852 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.03 | 127.03 | 127.03 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.24827 | 0.24827 | 0.24827 | 0.0 | 0.19 Other | | 0.03857 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532398.0 ave 532398 max 532398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532398 Ave neighs/atom = 133.09950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.404965165748, Press = -50.0287466049651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13900.495 -13900.495 -14027.377 -14027.377 245.46266 245.46266 47857.258 47857.258 -765.09378 -765.09378 6000 -13895.302 -13895.302 -14030.37 -14030.37 261.29721 261.29721 47874.139 47874.139 -1380.0529 -1380.0529 Loop time of 131.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.584 hours/ns, 7.593 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.38 | 131.38 | 131.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038301 | 0.038301 | 0.038301 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2638 | 0.2638 | 0.2638 | 0.0 | 0.20 Other | | 0.01866 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532454.0 ave 532454 max 532454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532454 Ave neighs/atom = 133.11350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.675427070249, Press = 10.9561141383403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13895.302 -13895.302 -14030.37 -14030.37 261.29721 261.29721 47874.139 47874.139 -1380.0529 -1380.0529 7000 -13900.818 -13900.818 -14030.162 -14030.162 250.2252 250.2252 47860.016 47860.016 -1100.7328 -1100.7328 Loop time of 129.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.045 hours/ns, 7.706 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.4 | 129.4 | 129.4 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13836 | 0.13836 | 0.13836 | 0.0 | 0.11 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20232 | 0.20232 | 0.20232 | 0.0 | 0.16 Other | | 0.01874 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532652.0 ave 532652 max 532652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532652 Ave neighs/atom = 133.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.062926488011, Press = 8.16223637303099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13900.818 -13900.818 -14030.162 -14030.162 250.2252 250.2252 47860.016 47860.016 -1100.7328 -1100.7328 8000 -13899.619 -13899.619 -14028.371 -14028.371 249.08023 249.08023 47857.003 47857.003 -844.14084 -844.14084 Loop time of 125.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.960 hours/ns, 7.945 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.51 | 125.51 | 125.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22662 | 0.22662 | 0.22662 | 0.0 | 0.18 Other | | 0.01883 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532694.0 ave 532694 max 532694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532694 Ave neighs/atom = 133.17350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.07689191155, Press = 9.71576461831439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13899.619 -13899.619 -14028.371 -14028.371 249.08023 249.08023 47857.003 47857.003 -844.14084 -844.14084 9000 -13894.193 -13894.193 -14025.313 -14025.313 253.66063 253.66063 47851.931 47851.931 -210.61647 -210.61647 Loop time of 122.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.996 hours/ns, 8.171 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.09 | 122.09 | 122.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037924 | 0.037924 | 0.037924 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.24333 | 0.24333 | 0.24333 | 0.0 | 0.20 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532378.0 ave 532378 max 532378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532378 Ave neighs/atom = 133.09450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342494053435, Press = 8.70240011765805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13894.193 -13894.193 -14025.313 -14025.313 253.66063 253.66063 47851.931 47851.931 -210.61647 -210.61647 10000 -13896.962 -13896.962 -14026.68 -14026.68 250.94912 250.94912 47840.66 47840.66 -155.94295 -155.94295 Loop time of 123.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.262 hours/ns, 8.108 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.96 | 122.96 | 122.96 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087983 | 0.087983 | 0.087983 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25346 | 0.25346 | 0.25346 | 0.0 | 0.21 Other | | 0.03916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532384.0 ave 532384 max 532384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532384 Ave neighs/atom = 133.09600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.253097098303, Press = 8.98707821803225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13896.962 -13896.962 -14026.68 -14026.68 250.94912 250.94912 47840.66 47840.66 -155.94295 -155.94295 11000 -13900.07 -13900.07 -14029.121 -14029.121 249.65843 249.65843 47811.119 47811.119 347.91379 347.91379 Loop time of 132.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.942 hours/ns, 7.519 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.5 | 132.5 | 132.5 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07793 | 0.07793 | 0.07793 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.3779 | 0.3779 | 0.3779 | 0.0 | 0.28 Other | | 0.03874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532554.0 ave 532554 max 532554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532554 Ave neighs/atom = 133.13850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.050301539282, Press = 3.79463225873582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13900.07 -13900.07 -14029.121 -14029.121 249.65843 249.65843 47811.119 47811.119 347.91379 347.91379 12000 -13894.356 -13894.356 -14027.856 -14027.856 258.2654 258.2654 47817.166 47817.166 554.51106 554.51106 Loop time of 116.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.480 hours/ns, 8.552 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.6 | 116.6 | 116.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05856 | 0.05856 | 0.05856 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22896 | 0.22896 | 0.22896 | 0.0 | 0.20 Other | | 0.03883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532636.0 ave 532636 max 532636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532636 Ave neighs/atom = 133.15900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.121102597722, Press = 2.24809315811502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13894.356 -13894.356 -14027.856 -14027.856 258.2654 258.2654 47817.166 47817.166 554.51106 554.51106 13000 -13899.103 -13899.103 -14029.904 -14029.904 253.0436 253.0436 47778.236 47778.236 1272.8443 1272.8443 Loop time of 116.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.487 hours/ns, 8.550 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.6 | 116.6 | 116.6 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058033 | 0.058033 | 0.058033 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.25114 | 0.25114 | 0.25114 | 0.0 | 0.21 Other | | 0.03841 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532654.0 ave 532654 max 532654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532654 Ave neighs/atom = 133.16350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.199251957183, Press = 1.40313198581722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13899.103 -13899.103 -14029.904 -14029.904 253.0436 253.0436 47778.236 47778.236 1272.8443 1272.8443 14000 -13897.676 -13897.676 -14027.659 -14027.659 251.4599 251.4599 47769.823 47769.823 1708.4653 1708.4653 Loop time of 113.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.523 hours/ns, 8.812 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.19 | 113.19 | 113.19 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069239 | 0.069239 | 0.069239 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.15 Other | | 0.05881 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533086.0 ave 533086 max 533086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533086 Ave neighs/atom = 133.27150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407326204579, Press = -0.955467641703465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13897.676 -13897.676 -14027.659 -14027.659 251.4599 251.4599 47769.823 47769.823 1708.4653 1708.4653 15000 -13898.713 -13898.713 -14029.58 -14029.58 253.17185 253.17185 47774.271 47774.271 1493.14 1493.14 Loop time of 121.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.668 hours/ns, 8.250 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.85 | 120.85 | 120.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05829 | 0.05829 | 0.05829 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.2838 | 0.2838 | 0.2838 | 0.0 | 0.23 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532704.0 ave 532704 max 532704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532704 Ave neighs/atom = 133.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362236118541, Press = -1.73348041486245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13898.713 -13898.713 -14029.58 -14029.58 253.17185 253.17185 47774.271 47774.271 1493.14 1493.14 16000 -13897.926 -13897.926 -14029.16 -14029.16 253.88066 253.88066 47801.406 47801.406 713.04192 713.04192 Loop time of 119.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.182 hours/ns, 8.371 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.17 | 119.17 | 119.17 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060072 | 0.060072 | 0.060072 | 0.0 | 0.05 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 0.17 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532858.0 ave 532858 max 532858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532858 Ave neighs/atom = 133.21450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.356537644615, Press = -2.66181534645548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13897.926 -13897.926 -14029.16 -14029.16 253.88066 253.88066 47801.406 47801.406 713.04192 713.04192 17000 -13900.905 -13900.905 -14028.278 -14028.278 246.41214 246.41214 47820.986 47820.986 208.5606 208.5606 Loop time of 108.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.205 hours/ns, 9.196 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.43 | 108.43 | 108.43 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037998 | 0.037998 | 0.037998 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25428 | 0.25428 | 0.25428 | 0.0 | 0.23 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532774.0 ave 532774 max 532774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532774 Ave neighs/atom = 133.19350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.345360709095, Press = -1.4704913851888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13900.905 -13900.905 -14028.278 -14028.278 246.41214 246.41214 47820.986 47820.986 208.5606 208.5606 18000 -13898.525 -13898.525 -14028.901 -14028.901 252.22079 252.22079 47834.483 47834.483 -220.85075 -220.85075 Loop time of 106.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.663 hours/ns, 9.364 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.48 | 106.48 | 106.48 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037861 | 0.037861 | 0.037861 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.24659 | 0.24659 | 0.24659 | 0.0 | 0.23 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532624.0 ave 532624 max 532624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532624 Ave neighs/atom = 133.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.361645615412, Press = -0.460910351608922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13898.525 -13898.525 -14028.901 -14028.901 252.22079 252.22079 47834.483 47834.483 -220.85075 -220.85075 19000 -13898.241 -13898.241 -14026.376 -14026.376 247.88524 247.88524 47828.067 47828.067 200.77593 200.77593 Loop time of 109.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.320 hours/ns, 9.161 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.88 | 108.88 | 108.88 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088189 | 0.088189 | 0.088189 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.15 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532546.0 ave 532546 max 532546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532546 Ave neighs/atom = 133.13650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.30622752726, Press = 0.681611907385325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13898.241 -13898.241 -14026.376 -14026.376 247.88524 247.88524 47828.067 47828.067 200.77593 200.77593 20000 -13899.255 -13899.255 -14028.713 -14028.713 250.44601 250.44601 47834.572 47834.572 -219.8739 -219.8739 Loop time of 109.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.383 hours/ns, 9.142 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037929 | 0.037929 | 0.037929 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22281 | 0.22281 | 0.22281 | 0.0 | 0.20 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532526.0 ave 532526 max 532526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532526 Ave neighs/atom = 133.13150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.309093756561, Press = 0.535550808321995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13899.255 -13899.255 -14028.713 -14028.713 250.44601 250.44601 47834.572 47834.572 -219.8739 -219.8739 21000 -13892.728 -13892.728 -14025.367 -14025.367 256.6002 256.6002 47831.586 47831.586 356.47247 356.47247 Loop time of 107.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.761 hours/ns, 9.334 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038026 | 0.038026 | 0.038026 | 0.0 | 0.04 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.24916 | 0.24916 | 0.24916 | 0.0 | 0.23 Other | | 0.05856 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532744.0 ave 532744 max 532744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532744 Ave neighs/atom = 133.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.359085157582, Press = 1.82255722778633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13892.728 -13892.728 -14025.367 -14025.367 256.6002 256.6002 47831.586 47831.586 356.47247 356.47247 22000 -13898.897 -13898.897 -14029.914 -14029.914 253.4613 253.4613 47790.771 47790.771 953.16516 953.16516 Loop time of 107.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.936 hours/ns, 9.279 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098286 | 0.098286 | 0.098286 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17225 | 0.17225 | 0.17225 | 0.0 | 0.16 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532444.0 ave 532444 max 532444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532444 Ave neighs/atom = 133.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.451325059824, Press = 1.98362409303501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13898.897 -13898.897 -14029.914 -14029.914 253.4613 253.4613 47790.771 47790.771 953.16516 953.16516 23000 -13895.851 -13895.851 -14028.22 -14028.22 256.07738 256.07738 47786.551 47786.551 1266.4894 1266.4894 Loop time of 104.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.898 hours/ns, 9.612 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.77 | 103.77 | 103.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20286 | 0.20286 | 0.20286 | 0.0 | 0.19 Other | | 0.02047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532758.0 ave 532758 max 532758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532758 Ave neighs/atom = 133.18950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.46287592801, Press = 1.58489486268215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13895.851 -13895.851 -14028.22 -14028.22 256.07738 256.07738 47786.551 47786.551 1266.4894 1266.4894 24000 -13898.446 -13898.446 -14031.081 -14031.081 256.59222 256.59222 47792.741 47792.741 749.96869 749.96869 Loop time of 104.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.942 hours/ns, 9.598 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.86 | 103.86 | 103.86 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068178 | 0.068178 | 0.068178 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.22379 | 0.22379 | 0.22379 | 0.0 | 0.21 Other | | 0.03873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532622.0 ave 532622 max 532622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532622 Ave neighs/atom = 133.15550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.551626556429, Press = 0.372337978272882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13898.446 -13898.446 -14031.081 -14031.081 256.59222 256.59222 47792.741 47792.741 749.96869 749.96869 25000 -13894.325 -13894.325 -14026.627 -14026.627 255.94633 255.94633 47809.973 47809.973 868.3348 868.3348 Loop time of 102.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.362 hours/ns, 9.794 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.83 | 101.83 | 101.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058056 | 0.058056 | 0.058056 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20228 | 0.20228 | 0.20228 | 0.0 | 0.20 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532836.0 ave 532836 max 532836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532836 Ave neighs/atom = 133.20900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.546304433085, Press = -0.340071349189318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13894.325 -13894.325 -14026.627 -14026.627 255.94633 255.94633 47809.973 47809.973 868.3348 868.3348 26000 -13897.86 -13897.86 -14028.929 -14028.929 253.56152 253.56152 47815.064 47815.064 258.05719 258.05719 Loop time of 96.9529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.931 hours/ns, 10.314 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.714 | 96.714 | 96.714 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 0.04 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.19 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532742.0 ave 532742 max 532742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532742 Ave neighs/atom = 133.18550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.535305182601, Press = -0.984883146610482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13897.86 -13897.86 -14028.929 -14028.929 253.56152 253.56152 47815.064 47815.064 258.05719 258.05719 27000 -13898.711 -13898.711 -14030.427 -14030.427 254.8119 254.8119 47819.787 47819.787 42.957261 42.957261 Loop time of 96.1982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.722 hours/ns, 10.395 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.877 | 95.877 | 95.877 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24359 | 0.24359 | 0.24359 | 0.0 | 0.25 Other | | 0.03918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532740.0 ave 532740 max 532740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532740 Ave neighs/atom = 133.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.435434769947, Press = -0.318296298969012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13898.711 -13898.711 -14030.427 -14030.427 254.8119 254.8119 47819.787 47819.787 42.957261 42.957261 28000 -13898.349 -13898.349 -14028.154 -14028.154 251.11595 251.11595 47825.691 47825.691 120.55607 120.55607 Loop time of 95.1928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.857 | 94.857 | 94.857 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059514 | 0.059514 | 0.059514 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25544 | 0.25544 | 0.25544 | 0.0 | 0.27 Other | | 0.02078 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532792.0 ave 532792 max 532792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532792 Ave neighs/atom = 133.19800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.399464112466, Press = -0.386060568556033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13898.349 -13898.349 -14028.154 -14028.154 251.11595 251.11595 47825.691 47825.691 120.55607 120.55607 29000 -13901.772 -13901.772 -14029.836 -14029.836 247.74881 247.74881 47835.87 47835.87 -516.56886 -516.56886 Loop time of 92.1403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.595 hours/ns, 10.853 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.92 | 91.92 | 91.92 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.18 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532778.0 ave 532778 max 532778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532778 Ave neighs/atom = 133.19450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.349449483785, Press = 0.685651725780144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13901.772 -13901.772 -14029.836 -14029.836 247.74881 247.74881 47835.87 47835.87 -516.56886 -516.56886 30000 -13897.559 -13897.559 -14028.93 -14028.93 254.14679 254.14679 47863.945 47863.945 -1057.6518 -1057.6518 Loop time of 97.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.246 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.349 | 97.349 | 97.349 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0381 | 0.0381 | 0.0381 | 0.0 | 0.04 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.19683 | 0.19683 | 0.19683 | 0.0 | 0.20 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532594.0 ave 532594 max 532594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532594 Ave neighs/atom = 133.14850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.289549610923, Press = 1.8425425843178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13897.559 -13897.559 -14028.93 -14028.93 254.14679 254.14679 47863.945 47863.945 -1057.6518 -1057.6518 31000 -13900.916 -13900.916 -14030.003 -14030.003 249.72637 249.72637 47810.212 47810.212 210.76203 210.76203 Loop time of 92.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.571 hours/ns, 10.863 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.836 | 91.836 | 91.836 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.18 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532526.0 ave 532526 max 532526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532526 Ave neighs/atom = 133.13150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25912665278, Press = 1.53306666081439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13900.916 -13900.916 -14030.003 -14030.003 249.72637 249.72637 47810.212 47810.212 210.76203 210.76203 32000 -13895.062 -13895.062 -14030.395 -14030.395 261.80974 261.80974 47835.606 47835.606 -323.13111 -323.13111 Loop time of 94.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.256 hours/ns, 10.580 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.28 | 94.28 | 94.28 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038532 | 0.038532 | 0.038532 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.18335 | 0.18335 | 0.18335 | 0.0 | 0.19 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532828.0 ave 532828 max 532828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532828 Ave neighs/atom = 133.20700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.30910217494, Press = 0.399846311666248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13895.062 -13895.062 -14030.395 -14030.395 261.80974 261.80974 47835.606 47835.606 -323.13111 -323.13111 33000 -13899.466 -13899.466 -14029.575 -14029.575 251.70504 251.70504 47818.894 47818.894 217.35783 217.35783 Loop time of 98.5393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.372 hours/ns, 10.148 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.208 | 98.208 | 98.208 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037963 | 0.037963 | 0.037963 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.27519 | 0.27519 | 0.27519 | 0.0 | 0.28 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533006.0 ave 533006 max 533006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533006 Ave neighs/atom = 133.25150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.302370724158, Press = 0.996820325701319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13899.466 -13899.466 -14029.575 -14029.575 251.70504 251.70504 47818.894 47818.894 217.35783 217.35783 34000 -13897.556 -13897.556 -14028.322 -14028.322 252.97576 252.97576 47814.546 47814.546 438.72838 438.72838 Loop time of 94.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.135 hours/ns, 10.629 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.818 | 93.818 | 93.818 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038431 | 0.038431 | 0.038431 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18156 | 0.18156 | 0.18156 | 0.0 | 0.19 Other | | 0.0485 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532710.0 ave 532710 max 532710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532710 Ave neighs/atom = 133.17750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.320154280465, Press = 1.0034979927546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13897.556 -13897.556 -14028.322 -14028.322 252.97576 252.97576 47814.546 47814.546 438.72838 438.72838 35000 -13900.089 -13900.089 -14027.86 -14027.86 247.1819 247.1819 47743.459 47743.459 2437.0474 2437.0474 Loop time of 93.8747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.076 hours/ns, 10.652 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.654 | 93.654 | 93.654 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.17 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532682.0 ave 532682 max 532682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532682 Ave neighs/atom = 133.17050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.31221498792, Press = 2.17261208183902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13900.089 -13900.089 -14027.86 -14027.86 247.1819 247.1819 47743.459 47743.459 2437.0474 2437.0474 36000 -13897.005 -13897.005 -14028.002 -14028.002 253.42272 253.42272 47773.816 47773.816 1672.6654 1672.6654 Loop time of 92.9979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.833 hours/ns, 10.753 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.676 | 92.676 | 92.676 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059075 | 0.059075 | 0.059075 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.24388 | 0.24388 | 0.24388 | 0.0 | 0.26 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532938.0 ave 532938 max 532938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532938 Ave neighs/atom = 133.23450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.310535372688, Press = 0.820527322551598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13897.005 -13897.005 -14028.002 -14028.002 253.42272 253.42272 47773.816 47773.816 1672.6654 1672.6654 37000 -13897.93 -13897.93 -14027.923 -14027.923 251.48057 251.48057 47777.088 47777.088 1543.7097 1543.7097 Loop time of 91.5478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.430 hours/ns, 10.923 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.329 | 91.329 | 91.329 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.18 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532834.0 ave 532834 max 532834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532834 Ave neighs/atom = 133.20850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.36347605499, Press = -0.0161470454121972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13897.93 -13897.93 -14027.923 -14027.923 251.48057 251.48057 47777.088 47777.088 1543.7097 1543.7097 38000 -13894.587 -13894.587 -14027.406 -14027.406 256.94838 256.94838 47806.453 47806.453 899.39237 899.39237 Loop time of 86.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.165 hours/ns, 11.495 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.731 | 86.731 | 86.731 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.23 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532794.0 ave 532794 max 532794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532794 Ave neighs/atom = 133.19850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.36913427042, Press = 0.0379776620187776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13894.587 -13894.587 -14027.406 -14027.406 256.94838 256.94838 47806.453 47806.453 899.39237 899.39237 39000 -13900.893 -13900.893 -14030.32 -14030.32 250.38468 250.38468 47784.298 47784.298 1120.0891 1120.0891 Loop time of 87.1957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.221 hours/ns, 11.468 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.956 | 86.956 | 86.956 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037952 | 0.037952 | 0.037952 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18305 | 0.18305 | 0.18305 | 0.0 | 0.21 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532698.0 ave 532698 max 532698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532698 Ave neighs/atom = 133.17450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389826503551, Press = 0.357405667198598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13900.893 -13900.893 -14030.32 -14030.32 250.38468 250.38468 47784.298 47784.298 1120.0891 1120.0891 40000 -13897.314 -13897.314 -14028.372 -14028.372 253.54054 253.54054 47787.815 47787.815 1228.4721 1228.4721 Loop time of 82.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.833 hours/ns, 12.166 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.979 | 81.979 | 81.979 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037953 | 0.037953 | 0.037953 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.20 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532980.0 ave 532980 max 532980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532980 Ave neighs/atom = 133.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.371701331191, Press = -0.188764930167904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13897.314 -13897.314 -14028.372 -14028.372 253.54054 253.54054 47787.815 47787.815 1228.4721 1228.4721 41000 -13900.224 -13900.224 -14030.343 -14030.343 251.72351 251.72351 47753.212 47753.212 1924.755 1924.755 Loop time of 78.3289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.758 hours/ns, 12.767 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.11 | 78.11 | 78.11 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038216 | 0.038216 | 0.038216 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.21 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532928.0 ave 532928 max 532928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532928 Ave neighs/atom = 133.23200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.366749564054, Press = -1.33933249467038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13900.224 -13900.224 -14030.343 -14030.343 251.72351 251.72351 47753.212 47753.212 1924.755 1924.755 42000 -13896.832 -13896.832 -14029.224 -14029.224 256.12146 256.12146 47814.112 47814.112 315.88908 315.88908 Loop time of 80.8471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.458 hours/ns, 12.369 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.628 | 80.628 | 80.628 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03816 | 0.03816 | 0.03816 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.20 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532960.0 ave 532960 max 532960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532960 Ave neighs/atom = 133.24000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.363377253435, Press = -0.919583493834747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13896.832 -13896.832 -14029.224 -14029.224 256.12146 256.12146 47814.112 47814.112 315.88908 315.88908 43000 -13898.489 -13898.489 -14028.934 -14028.934 252.35583 252.35583 47815.556 47815.556 256.68821 256.68821 Loop time of 81.1968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.555 hours/ns, 12.316 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.975 | 80.975 | 80.975 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037958 | 0.037958 | 0.037958 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.20 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532632.0 ave 532632 max 532632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532632 Ave neighs/atom = 133.15800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.324470301446, Press = -0.712463508938613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13898.489 -13898.489 -14028.934 -14028.934 252.35583 252.35583 47815.556 47815.556 256.68821 256.68821 44000 -13894.646 -13894.646 -14027.548 -14027.548 257.10871 257.10871 47849.684 47849.684 -476.87796 -476.87796 Loop time of 102.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.352 hours/ns, 9.797 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.75 | 101.75 | 101.75 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077532 | 0.077532 | 0.077532 | 0.0 | 0.08 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.21736 | 0.21736 | 0.21736 | 0.0 | 0.21 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532548.0 ave 532548 max 532548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532548 Ave neighs/atom = 133.13700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.321276721474, Press = -0.666801899923646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13894.646 -13894.646 -14027.548 -14027.548 257.10871 257.10871 47849.684 47849.684 -476.87796 -476.87796 45000 -13898.341 -13898.341 -14026.913 -14026.913 248.73021 248.73021 47860.521 47860.521 -791.10824 -791.10824 Loop time of 109.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.418 hours/ns, 9.132 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.19 | 109.19 | 109.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057969 | 0.057969 | 0.057969 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2141 | 0.2141 | 0.2141 | 0.0 | 0.20 Other | | 0.0385 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532574.0 ave 532574 max 532574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532574 Ave neighs/atom = 133.14350 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47826.6589445254 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0