# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.620386697351933*${_u_distance} variable latticeconst_converted equal 3.620386697351933*1 lattice fcc ${latticeconst_converted} lattice fcc 3.62038669735193 Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_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 47453.1319343421 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47453.1319343421*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47453.1319343421 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47453.132 47453.132 3876.2527 3876.2527 1000 -13802.779 -13802.779 -13981.589 -13981.589 345.92139 345.92139 48215.763 48215.763 -369.01557 -369.01557 Loop time of 66.093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.359 hours/ns, 15.130 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.803 | 65.803 | 65.803 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037331 | 0.037331 | 0.037331 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.23487 | 0.23487 | 0.23487 | 0.0 | 0.36 Other | | 0.01813 | | | 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13802.779 -13802.779 -13981.589 -13981.589 345.92139 345.92139 48215.763 48215.763 -369.01557 -369.01557 2000 -13816.772 -13816.772 -13991.093 -13991.093 337.23749 337.23749 48223.335 48223.335 -1272.6478 -1272.6478 Loop time of 68.8147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.115 hours/ns, 14.532 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.562 | 68.562 | 68.562 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057796 | 0.057796 | 0.057796 | 0.0 | 0.08 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.23 Other | | 0.03805 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310138.0 ave 310138 max 310138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310138 Ave neighs/atom = 77.534500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13816.772 -13816.772 -13991.093 -13991.093 337.23749 337.23749 48223.335 48223.335 -1272.6478 -1272.6478 3000 -13809.729 -13809.729 -13985.164 -13985.164 339.39047 339.39047 48193.882 48193.882 218.58526 218.58526 Loop time of 70.2429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.512 hours/ns, 14.236 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.923 | 69.923 | 69.923 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05888 | 0.05888 | 0.05888 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22244 | 0.22244 | 0.22244 | 0.0 | 0.32 Other | | 0.03816 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470.0 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.617500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13809.729 -13809.729 -13985.164 -13985.164 339.39047 339.39047 48193.882 48193.882 218.58526 218.58526 4000 -13814.927 -13814.927 -13987.724 -13987.724 334.28798 334.28798 48175.532 48175.532 465.49831 465.49831 Loop time of 78.423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.784 hours/ns, 12.751 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.094 | 78.094 | 78.094 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057719 | 0.057719 | 0.057719 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.23316 | 0.23316 | 0.23316 | 0.0 | 0.30 Other | | 0.03796 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310350.0 ave 310350 max 310350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310350 Ave neighs/atom = 77.587500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.927 -13814.927 -13987.724 -13987.724 334.28798 334.28798 48175.532 48175.532 465.49831 465.49831 5000 -13812.847 -13812.847 -13989.721 -13989.721 342.17388 342.17388 48218.834 48218.834 -981.21152 -981.21152 Loop time of 76.3668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.213 hours/ns, 13.095 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.049 | 76.049 | 76.049 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058648 | 0.058648 | 0.058648 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.24088 | 0.24088 | 0.24088 | 0.0 | 0.32 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310428.0 ave 310428 max 310428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310428 Ave neighs/atom = 77.607000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.89819300786, Press = 213.218982988739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13812.847 -13812.847 -13989.721 -13989.721 342.17388 342.17388 48218.834 48218.834 -981.21152 -981.21152 6000 -13811.114 -13811.114 -13984.959 -13984.959 336.31496 336.31496 48239.394 48239.394 -1006.4319 -1006.4319 Loop time of 75.6857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.024 hours/ns, 13.213 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.329 | 75.329 | 75.329 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057823 | 0.057823 | 0.057823 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.26073 | 0.26073 | 0.26073 | 0.0 | 0.34 Other | | 0.03794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310284.0 ave 310284 max 310284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310284 Ave neighs/atom = 77.571000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.521320307296, Press = 4.96083618968525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.114 -13811.114 -13984.959 -13984.959 336.31496 336.31496 48239.394 48239.394 -1006.4319 -1006.4319 7000 -13817.264 -13817.264 -13985.396 -13985.396 325.26202 325.26202 48162.954 48162.954 888.04472 888.04472 Loop time of 66.9858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.607 hours/ns, 14.929 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.673 | 66.673 | 66.673 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.2517 | 0.2517 | 0.2517 | 0.0 | 0.38 Other | | 0.01795 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.086536997471, Press = -18.1370599299389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13817.264 -13817.264 -13985.396 -13985.396 325.26202 325.26202 48162.954 48162.954 888.04472 888.04472 8000 -13810.952 -13810.952 -13985.288 -13985.288 337.26464 337.26464 48109.988 48109.988 2628.9447 2628.9447 Loop time of 73.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.340 hours/ns, 13.657 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.908 | 72.908 | 72.908 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058015 | 0.058015 | 0.058015 | 0.0 | 0.08 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.24112 | 0.24112 | 0.24112 | 0.0 | 0.33 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470.0 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.617500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.268598115402, Press = 13.5256592895107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13810.952 -13810.952 -13985.288 -13985.288 337.26464 337.26464 48109.988 48109.988 2628.9447 2628.9447 9000 -13809.764 -13809.764 -13981.483 -13981.483 332.20314 332.20314 48207.253 48207.253 -13.38915 -13.38915 Loop time of 70.9904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.692 | 70.692 | 70.692 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057767 | 0.057767 | 0.057767 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.22268 | 0.22268 | 0.22268 | 0.0 | 0.31 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310462.0 ave 310462 max 310462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310462 Ave neighs/atom = 77.615500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.464073294059, Press = 16.6340115390556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13809.764 -13809.764 -13981.483 -13981.483 332.20314 332.20314 48207.253 48207.253 -13.38915 -13.38915 10000 -13816.055 -13816.055 -13987.537 -13987.537 331.74494 331.74494 48236.625 48236.625 -1325.0581 -1325.0581 Loop time of 66.1063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.363 hours/ns, 15.127 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.731 | 65.731 | 65.731 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 0.09 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.29967 | 0.29967 | 0.29967 | 0.0 | 0.45 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310116.0 ave 310116 max 310116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310116 Ave neighs/atom = 77.529000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.699887767871, Press = 5.04590350236165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13816.055 -13816.055 -13987.537 -13987.537 331.74494 331.74494 48236.625 48236.625 -1325.0581 -1325.0581 11000 -13815.113 -13815.113 -13985.542 -13985.542 329.70627 329.70627 48214.35 48214.35 -585.37945 -585.37945 Loop time of 66.586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.496 hours/ns, 15.018 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.144 | 66.144 | 66.144 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03733 | 0.03733 | 0.03733 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.38638 | 0.38638 | 0.38638 | 0.0 | 0.58 Other | | 0.01789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310434.0 ave 310434 max 310434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310434 Ave neighs/atom = 77.608500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.644427076376, Press = -2.19944382163049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.113 -13815.113 -13985.542 -13985.542 329.70627 329.70627 48214.35 48214.35 -585.37945 -585.37945 12000 -13813.771 -13813.771 -13988.341 -13988.341 337.71742 337.71742 48177.862 48177.862 349.54209 349.54209 Loop time of 69.9948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.443 hours/ns, 14.287 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.654 | 69.654 | 69.654 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.14 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.22175 | 0.22175 | 0.22175 | 0.0 | 0.32 Other | | 0.01793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310330.0 ave 310330 max 310330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310330 Ave neighs/atom = 77.582500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.163652286134, Press = -0.749028670294712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13813.771 -13813.771 -13988.341 -13988.341 337.71742 337.71742 48177.862 48177.862 349.54209 349.54209 13000 -13813.693 -13813.693 -13985.325 -13985.325 332.03339 332.03339 48166.885 48166.885 802.5087 802.5087 Loop time of 74.2073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.613 hours/ns, 13.476 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.837 | 73.837 | 73.837 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061223 | 0.061223 | 0.061223 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.29136 | 0.29136 | 0.29136 | 0.0 | 0.39 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310472.0 ave 310472 max 310472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310472 Ave neighs/atom = 77.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.291240544578, Press = 3.60018445193257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13813.693 -13813.693 -13985.325 -13985.325 332.03339 332.03339 48166.885 48166.885 802.5087 802.5087 14000 -13815.544 -13815.544 -13985.739 -13985.739 329.25417 329.25417 48199.04 48199.04 -144.50862 -144.50862 Loop time of 76.4987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.250 hours/ns, 13.072 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.123 | 76.123 | 76.123 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057622 | 0.057622 | 0.057622 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.30047 | 0.30047 | 0.30047 | 0.0 | 0.39 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310330.0 ave 310330 max 310330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310330 Ave neighs/atom = 77.582500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.182738121408, Press = 3.75509620969992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.544 -13815.544 -13985.739 -13985.739 329.25417 329.25417 48199.04 48199.04 -144.50862 -144.50862 15000 -13805.917 -13805.917 -13979.077 -13979.077 334.98867 334.98867 48262.1 48262.1 -1271.1878 -1271.1878 Loop time of 67.9082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.863 hours/ns, 14.726 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.583 | 67.583 | 67.583 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057662 | 0.057662 | 0.057662 | 0.0 | 0.08 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.22994 | 0.22994 | 0.22994 | 0.0 | 0.34 Other | | 0.03803 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310324.0 ave 310324 max 310324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310324 Ave neighs/atom = 77.581000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.325961850379, Press = -0.719257244191439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13805.917 -13805.917 -13979.077 -13979.077 334.98867 334.98867 48262.1 48262.1 -1271.1878 -1271.1878 16000 -13813.369 -13813.369 -13984.881 -13984.881 331.80196 331.80196 48203.216 48203.216 -101.71795 -101.71795 Loop time of 65.908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.308 hours/ns, 15.173 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.573 | 65.573 | 65.573 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087788 | 0.087788 | 0.087788 | 0.0 | 0.13 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.20959 | 0.20959 | 0.20959 | 0.0 | 0.32 Other | | 0.03795 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309946.0 ave 309946 max 309946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309946 Ave neighs/atom = 77.486500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.377417243981, Press = -4.0847109943186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13813.369 -13813.369 -13984.881 -13984.881 331.80196 331.80196 48203.216 48203.216 -101.71795 -101.71795 17000 -13806.602 -13806.602 -13982.313 -13982.313 339.92497 339.92497 48136.112 48136.112 2176.8461 2176.8461 Loop time of 71.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.808 hours/ns, 14.024 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.882 | 70.882 | 70.882 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077579 | 0.077579 | 0.077579 | 0.0 | 0.11 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.32986 | 0.32986 | 0.32986 | 0.0 | 0.46 Other | | 0.01807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310450.0 ave 310450 max 310450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310450 Ave neighs/atom = 77.612500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.546479709211, Press = -1.68111014840627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13806.602 -13806.602 -13982.313 -13982.313 339.92497 339.92497 48136.112 48136.112 2176.8461 2176.8461 18000 -13814.601 -13814.601 -13986.959 -13986.959 333.43707 333.43707 48166.803 48166.803 719.84508 719.84508 Loop time of 75.2064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.891 hours/ns, 13.297 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.776 | 74.776 | 74.776 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077995 | 0.077995 | 0.077995 | 0.0 | 0.10 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.31399 | 0.31399 | 0.31399 | 0.0 | 0.42 Other | | 0.03791 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310370.0 ave 310370 max 310370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310370 Ave neighs/atom = 77.592500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.633260650271, Press = 3.31761320757594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13814.601 -13814.601 -13986.959 -13986.959 333.43707 333.43707 48166.803 48166.803 719.84508 719.84508 19000 -13814.079 -13814.079 -13982.521 -13982.521 325.86365 325.86365 48193.03 48193.03 407.62076 407.62076 Loop time of 67.6326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.787 hours/ns, 14.786 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.218 | 67.218 | 67.218 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097677 | 0.097677 | 0.097677 | 0.0 | 0.14 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.27869 | 0.27869 | 0.27869 | 0.0 | 0.41 Other | | 0.03817 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310392.0 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.648002353968, Press = 2.97766271862432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13814.079 -13814.079 -13982.521 -13982.521 325.86365 325.86365 48193.03 48193.03 407.62076 407.62076 20000 -13811.324 -13811.324 -13985.507 -13985.507 336.96881 336.96881 48241.558 48241.558 -1170.7488 -1170.7488 Loop time of 69.6878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.358 hours/ns, 14.350 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.37 | 69.37 | 69.37 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041405 | 0.041405 | 0.041405 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25822 | 0.25822 | 0.25822 | 0.0 | 0.37 Other | | 0.01779 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310292.0 ave 310292 max 310292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310292 Ave neighs/atom = 77.573000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.672076185194, Press = 0.429150723649819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13811.324 -13811.324 -13985.507 -13985.507 336.96881 336.96881 48241.558 48241.558 -1170.7488 -1170.7488 21000 -13811.197 -13811.197 -13983.844 -13983.844 333.99738 333.99738 48216.282 48216.282 -407.30267 -407.30267 Loop time of 67.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.823 hours/ns, 14.757 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.411 | 67.411 | 67.411 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038451 | 0.038451 | 0.038451 | 0.0 | 0.06 Output | 0.028668 | 0.028668 | 0.028668 | 0.0 | 0.04 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 0.31 Other | | 0.07508 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310312.0 ave 310312 max 310312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310312 Ave neighs/atom = 77.578000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.769246606526, Press = -1.4258888310491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13811.197 -13811.197 -13983.844 -13983.844 333.99738 333.99738 48216.282 48216.282 -407.30267 -407.30267 22000 -13811.661 -13811.661 -13982.396 -13982.396 330.29947 330.29947 48156.271 48156.271 1407.0734 1407.0734 Loop time of 69.2002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.844 | 68.844 | 68.844 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057759 | 0.057759 | 0.057759 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.28039 | 0.28039 | 0.28039 | 0.0 | 0.41 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310258.0 ave 310258 max 310258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310258 Ave neighs/atom = 77.564500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.632172891357, Press = -1.90504299411831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13811.661 -13811.661 -13982.396 -13982.396 330.29947 330.29947 48156.271 48156.271 1407.0734 1407.0734 23000 -13816.378 -13816.378 -13989.389 -13989.389 334.7021 334.7021 48095.971 48095.971 2570.7289 2570.7289 Loop time of 67.8711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.853 hours/ns, 14.734 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.564 | 67.564 | 67.564 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038034 | 0.038034 | 0.038034 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.2306 | 0.2306 | 0.2306 | 0.0 | 0.34 Other | | 0.03808 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310272.0 ave 310272 max 310272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310272 Ave neighs/atom = 77.568000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.559327770193, Press = 3.36506140765027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13816.378 -13816.378 -13989.389 -13989.389 334.7021 334.7021 48095.971 48095.971 2570.7289 2570.7289 24000 -13814.576 -13814.576 -13987.261 -13987.261 334.07066 334.07066 48211.984 48211.984 -548.48045 -548.48045 Loop time of 67.9855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.885 hours/ns, 14.709 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.559 | 67.559 | 67.559 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077913 | 0.077913 | 0.077913 | 0.0 | 0.11 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.30992 | 0.30992 | 0.30992 | 0.0 | 0.46 Other | | 0.03818 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310658.0 ave 310658 max 310658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310658 Ave neighs/atom = 77.664500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.410604168691, Press = 6.24261855271436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13814.576 -13814.576 -13987.261 -13987.261 334.07066 334.07066 48211.984 48211.984 -548.48045 -548.48045 25000 -13815.314 -13815.314 -13985.488 -13985.488 329.21338 329.21338 48231.984 48231.984 -995.55044 -995.55044 Loop time of 67.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.826 hours/ns, 14.755 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.379 | 67.379 | 67.379 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037587 | 0.037587 | 0.037587 | 0.0 | 0.06 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.33882 | 0.33882 | 0.33882 | 0.0 | 0.50 Other | | 0.01789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310436.0 ave 310436 max 310436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310436 Ave neighs/atom = 77.609000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391870348365, Press = 0.661371524310215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13815.314 -13815.314 -13985.488 -13985.488 329.21338 329.21338 48231.984 48231.984 -995.55044 -995.55044 26000 -13808.129 -13808.129 -13983.51 -13983.51 339.28666 339.28666 48216.167 48216.167 -160.82838 -160.82838 Loop time of 66.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.558 hours/ns, 14.968 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.475 | 66.475 | 66.475 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057751 | 0.057751 | 0.057751 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26004 | 0.26004 | 0.26004 | 0.0 | 0.39 Other | | 0.01811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310448.0 ave 310448 max 310448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310448 Ave neighs/atom = 77.612000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.334079953077, Press = -0.241070350213536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13808.129 -13808.129 -13983.51 -13983.51 339.28666 339.28666 48216.167 48216.167 -160.82838 -160.82838 27000 -13813.037 -13813.037 -13985.217 -13985.217 333.09327 333.09327 48183.521 48183.521 508.54958 508.54958 Loop time of 74.2183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.616 hours/ns, 13.474 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.841 | 73.841 | 73.841 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059468 | 0.059468 | 0.059468 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.25964 | 0.25964 | 0.25964 | 0.0 | 0.35 Other | | 0.05849 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310382.0 ave 310382 max 310382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310382 Ave neighs/atom = 77.595500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.331808361354, Press = 0.437655596059315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13813.037 -13813.037 -13985.217 -13985.217 333.09327 333.09327 48183.521 48183.521 508.54958 508.54958 28000 -13815.282 -13815.282 -13985.544 -13985.544 329.38453 329.38453 48153.659 48153.659 1312.8158 1312.8158 Loop time of 65.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.098 hours/ns, 15.349 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.855 | 64.855 | 64.855 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038165 | 0.038165 | 0.038165 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.22031 | 0.22031 | 0.22031 | 0.0 | 0.34 Other | | 0.03817 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310490.0 ave 310490 max 310490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310490 Ave neighs/atom = 77.622500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.334729761556, Press = 2.25551690566273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13815.282 -13815.282 -13985.544 -13985.544 329.38453 329.38453 48153.659 48153.659 1312.8158 1312.8158 29000 -13812.778 -13812.778 -13984.331 -13984.331 331.8806 331.8806 48249.561 48249.561 -1403.8757 -1403.8757 Loop time of 67.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.770 hours/ns, 14.799 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.232 | 67.232 | 67.232 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043037 | 0.043037 | 0.043037 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.25957 | 0.25957 | 0.25957 | 0.0 | 0.38 Other | | 0.03807 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310488.0 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.405028223641, Press = 3.0308681317407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13812.778 -13812.778 -13984.331 -13984.331 331.8806 331.8806 48249.561 48249.561 -1403.8757 -1403.8757 30000 -13810.143 -13810.143 -13983.93 -13983.93 336.20269 336.20269 48271.135 48271.135 -1845.0973 -1845.0973 Loop time of 66.9535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.598 hours/ns, 14.936 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.639 | 66.639 | 66.639 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037472 | 0.037472 | 0.037472 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19851 | 0.19851 | 0.19851 | 0.0 | 0.30 Other | | 0.07846 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310214.0 ave 310214 max 310214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310214 Ave neighs/atom = 77.553500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.424527111325, Press = -0.201883788712786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13810.143 -13810.143 -13983.93 -13983.93 336.20269 336.20269 48271.135 48271.135 -1845.0973 -1845.0973 31000 -13812.272 -13812.272 -13982.469 -13982.469 329.25783 329.25783 48195.748 48195.748 197.88177 197.88177 Loop time of 65.5264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.202 hours/ns, 15.261 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.212 | 65.212 | 65.212 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077647 | 0.077647 | 0.077647 | 0.0 | 0.12 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.1987 | 0.1987 | 0.1987 | 0.0 | 0.30 Other | | 0.03806 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310186.0 ave 310186 max 310186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310186 Ave neighs/atom = 77.546500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.517393711468, Press = -1.32913110715148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13812.272 -13812.272 -13982.469 -13982.469 329.25783 329.25783 48195.748 48195.748 197.88177 197.88177 32000 -13810.267 -13810.267 -13984.175 -13984.175 336.43556 336.43556 48161.648 48161.648 1231.7544 1231.7544 Loop time of 62.327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.313 hours/ns, 16.044 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.051 | 62.051 | 62.051 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037902 | 0.037902 | 0.037902 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.21988 | 0.21988 | 0.21988 | 0.0 | 0.35 Other | | 0.01811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310172.0 ave 310172 max 310172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310172 Ave neighs/atom = 77.543000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.499063084303, Press = -0.0287459467016516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13810.267 -13810.267 -13984.175 -13984.175 336.43556 336.43556 48161.648 48161.648 1231.7544 1231.7544 33000 -13815.634 -13815.634 -13987.771 -13987.771 333.0105 333.0105 48176.25 48176.25 427.63574 427.63574 Loop time of 66.542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.484 hours/ns, 15.028 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.241 | 66.241 | 66.241 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03772 | 0.03772 | 0.03772 | 0.0 | 0.06 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.22475 | 0.22475 | 0.22475 | 0.0 | 0.34 Other | | 0.03803 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310456.0 ave 310456 max 310456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310456 Ave neighs/atom = 77.614000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.474559869789, Press = 1.35401458135387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13815.634 -13815.634 -13987.771 -13987.771 333.0105 333.0105 48176.25 48176.25 427.63574 427.63574 34000 -13814.11 -13814.11 -13986.962 -13986.962 334.39507 334.39507 48205.38 48205.38 -343.04324 -343.04324 Loop time of 68.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.000 hours/ns, 14.620 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.105 | 68.105 | 68.105 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058012 | 0.058012 | 0.058012 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.21897 | 0.21897 | 0.21897 | 0.0 | 0.32 Other | | 0.01807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310516.0 ave 310516 max 310516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310516 Ave neighs/atom = 77.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.509032252142, Press = 0.52495259535654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13814.11 -13814.11 -13986.962 -13986.962 334.39507 334.39507 48205.38 48205.38 -343.04324 -343.04324 35000 -13815.261 -13815.261 -13985.429 -13985.429 329.20113 329.20113 48183.917 48183.917 325.19423 325.19423 Loop time of 62.1174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.255 hours/ns, 16.099 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.841 | 61.841 | 61.841 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037937 | 0.037937 | 0.037937 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.21989 | 0.21989 | 0.21989 | 0.0 | 0.35 Other | | 0.01807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310342.0 ave 310342 max 310342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310342 Ave neighs/atom = 77.585500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.533570627062, Press = 0.714201416361686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13815.261 -13815.261 -13985.429 -13985.429 329.20113 329.20113 48183.917 48183.917 325.19423 325.19423 36000 -13808.669 -13808.669 -13983.282 -13983.282 337.80067 337.80067 48207.608 48207.608 81.90681 81.90681 Loop time of 65.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.194 hours/ns, 15.268 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.089 | 65.089 | 65.089 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099744 | 0.099744 | 0.099744 | 0.0 | 0.15 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.29171 | 0.29171 | 0.29171 | 0.0 | 0.45 Other | | 0.01817 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310472.0 ave 310472 max 310472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310472 Ave neighs/atom = 77.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.537420395487, Press = 1.40633611116776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13808.669 -13808.669 -13983.282 -13983.282 337.80067 337.80067 48207.608 48207.608 81.90681 81.90681 37000 -13814.047 -13814.047 -13985.76 -13985.76 332.19001 332.19001 48256.85 48256.85 -1757.7802 -1757.7802 Loop time of 67.6947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.804 hours/ns, 14.772 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.42 | 67.42 | 67.42 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037602 | 0.037602 | 0.037602 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.21951 | 0.21951 | 0.21951 | 0.0 | 0.32 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310454.0 ave 310454 max 310454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310454 Ave neighs/atom = 77.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.523106965702, Press = 0.653685201603208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13814.047 -13814.047 -13985.76 -13985.76 332.19001 332.19001 48256.85 48256.85 -1757.7802 -1757.7802 38000 -13810.277 -13810.277 -13979.733 -13979.733 327.82581 327.82581 48232.565 48232.565 -472.111 -472.111 Loop time of 65.7776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.272 hours/ns, 15.203 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.428 | 65.428 | 65.428 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.24494 | 0.24494 | 0.24494 | 0.0 | 0.37 Other | | 0.04298 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310314.0 ave 310314 max 310314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310314 Ave neighs/atom = 77.578500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.513764475024, Press = -0.862179830722464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13810.277 -13810.277 -13979.733 -13979.733 327.82581 327.82581 48232.565 48232.565 -472.111 -472.111 39000 -13816.235 -13816.235 -13985.375 -13985.375 327.21241 327.21241 48149.865 48149.865 1345.4867 1345.4867 Loop time of 65.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.176 hours/ns, 15.282 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.148 | 65.148 | 65.148 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049739 | 0.049739 | 0.049739 | 0.0 | 0.08 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21939 | 0.21939 | 0.21939 | 0.0 | 0.34 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310184.0 ave 310184 max 310184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310184 Ave neighs/atom = 77.546000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.517240358753, Press = -0.575321687476594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13816.235 -13816.235 -13985.375 -13985.375 327.21241 327.21241 48149.865 48149.865 1345.4867 1345.4867 40000 -13812.575 -13812.575 -13985.464 -13985.464 334.465 334.465 48154.08 48154.08 1335.9408 1335.9408 Loop time of 71.4021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.834 hours/ns, 14.005 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.979 | 70.979 | 70.979 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 0.43 Other | | 0.03831 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310362.0 ave 310362 max 310362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310362 Ave neighs/atom = 77.590500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.525199713087, Press = 1.5643458258961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13812.575 -13812.575 -13985.464 -13985.464 334.465 334.465 48154.08 48154.08 1335.9408 1335.9408 41000 -13816.125 -13816.125 -13984.542 -13984.542 325.81497 325.81497 48222.068 48222.068 -709.7455 -709.7455 Loop time of 69.5835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.329 hours/ns, 14.371 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.167 | 69.167 | 69.167 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077541 | 0.077541 | 0.077541 | 0.0 | 0.11 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.32085 | 0.32085 | 0.32085 | 0.0 | 0.46 Other | | 0.01825 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310442.0 ave 310442 max 310442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310442 Ave neighs/atom = 77.610500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.482250900366, Press = 1.54498172096316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13816.125 -13816.125 -13984.542 -13984.542 325.81497 325.81497 48222.068 48222.068 -709.7455 -709.7455 42000 -13812.716 -13812.716 -13984.313 -13984.313 331.96634 331.96634 48227.86 48227.86 -757.18974 -757.18974 Loop time of 61.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.146 hours/ns, 16.201 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.49 | 61.49 | 61.49 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037564 | 0.037564 | 0.037564 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.17867 | 0.17867 | 0.17867 | 0.0 | 0.29 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310296.0 ave 310296 max 310296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310296 Ave neighs/atom = 77.574000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.455703023143, Press = 0.0842654415754259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13812.716 -13812.716 -13984.313 -13984.313 331.96634 331.96634 48227.86 48227.86 -757.18974 -757.18974 43000 -13819.035 -13819.035 -13991.859 -13991.859 334.34045 334.34045 48195.665 48195.665 -589.98791 -589.98791 Loop time of 68.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.895 hours/ns, 14.701 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.756 | 67.756 | 67.756 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037767 | 0.037767 | 0.037767 | 0.0 | 0.06 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.19995 | 0.19995 | 0.19995 | 0.0 | 0.29 Other | | 0.02819 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310266.0 ave 310266 max 310266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310266 Ave neighs/atom = 77.566500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.40238384689, Press = 0.105422030707358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13819.035 -13819.035 -13991.859 -13991.859 334.34045 334.34045 48195.665 48195.665 -589.98791 -589.98791 44000 -13811.383 -13811.383 -13987.174 -13987.174 340.08025 340.08025 48163.802 48163.802 874.60621 874.60621 Loop time of 64.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.906 hours/ns, 15.513 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.066 | 64.066 | 64.066 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037811 | 0.037811 | 0.037811 | 0.0 | 0.06 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.32025 | 0.32025 | 0.32025 | 0.0 | 0.50 Other | | 0.03819 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310488.0 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.366501155704, Press = 0.351201484451758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13811.383 -13811.383 -13987.174 -13987.174 340.08025 340.08025 48163.802 48163.802 874.60621 874.60621 45000 -13813.747 -13813.747 -13984.553 -13984.553 330.43683 330.43683 48167.992 48167.992 844.01205 844.01205 Loop time of 69.002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.167 hours/ns, 14.492 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.656 | 68.656 | 68.656 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058658 | 0.058658 | 0.058658 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26828 | 0.26828 | 0.26828 | 0.0 | 0.39 Other | | 0.0187 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310466.0 ave 310466 max 310466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310466 Ave neighs/atom = 77.616500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.382345218082, Press = 2.47426921130265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13813.747 -13813.747 -13984.553 -13984.553 330.43683 330.43683 48167.992 48167.992 844.01205 844.01205 46000 -13806.564 -13806.564 -13983.068 -13983.068 341.45835 341.45835 48298.126 48298.126 -2485.4518 -2485.4518 Loop time of 56.856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.793 hours/ns, 17.588 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.462 | 56.462 | 56.462 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037527 | 0.037527 | 0.037527 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.31857 | 0.31857 | 0.31857 | 0.0 | 0.56 Other | | 0.03788 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310322.0 ave 310322 max 310322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310322 Ave neighs/atom = 77.580500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.408084210591, Press = 1.21117871792038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13806.564 -13806.564 -13983.068 -13983.068 341.45835 341.45835 48298.126 48298.126 -2485.4518 -2485.4518 47000 -13814.913 -13814.913 -13985.477 -13985.477 329.96778 329.96778 48215.637 48215.637 -679.98265 -679.98265 Loop time of 57.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.920 hours/ns, 17.448 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.028 | 57.028 | 57.028 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037597 | 0.037597 | 0.037597 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20977 | 0.20977 | 0.20977 | 0.0 | 0.37 Other | | 0.03814 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310128.0 ave 310128 max 310128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310128 Ave neighs/atom = 77.532000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.430543579586, Press = -0.607386250608225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13814.913 -13814.913 -13985.477 -13985.477 329.96778 329.96778 48215.637 48215.637 -679.98265 -679.98265 48000 -13813.367 -13813.367 -13985.303 -13985.303 332.62226 332.62226 48149.985 48149.985 1463.4662 1463.4662 Loop time of 56.3107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.642 hours/ns, 17.759 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.073 | 56.073 | 56.073 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044462 | 0.044462 | 0.044462 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.31 Other | | 0.01828 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310298.0 ave 310298 max 310298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310298 Ave neighs/atom = 77.574500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.434744363753, Press = -0.119891276103535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13813.367 -13813.367 -13985.303 -13985.303 332.62226 332.62226 48149.985 48149.985 1463.4662 1463.4662 49000 -13806.156 -13806.156 -13981.924 -13981.924 340.03525 340.03525 48183.076 48183.076 851.50961 851.50961 Loop time of 58.635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.288 hours/ns, 17.055 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.357 | 58.357 | 58.357 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057895 | 0.057895 | 0.057895 | 0.0 | 0.10 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.31 Other | | 0.03811 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310552.0 ave 310552 max 310552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310552 Ave neighs/atom = 77.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.452322642151, Press = 1.05810611372026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13806.156 -13806.156 -13981.924 -13981.924 340.03525 340.03525 48183.076 48183.076 851.50961 851.50961 50000 -13814.167 -13814.167 -13985.167 -13985.167 330.81071 330.81071 48224.368 48224.368 -895.23771 -895.23771 Loop time of 55.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.534 hours/ns, 17.882 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.628 | 55.628 | 55.628 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05769 | 0.05769 | 0.05769 | 0.0 | 0.10 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.21845 | 0.21845 | 0.21845 | 0.0 | 0.39 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310256.0 ave 310256 max 310256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310256 Ave neighs/atom = 77.564000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.481170854227, Press = 0.950119389069208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13814.167 -13814.167 -13985.167 -13985.167 330.81071 330.81071 48224.368 48224.368 -895.23771 -895.23771 51000 -13806.984 -13806.984 -13981.964 -13981.964 338.51055 338.51055 48286.665 48286.665 -2076.7782 -2076.7782 Loop time of 54.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.151 hours/ns, 18.334 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.262 | 54.262 | 54.262 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037826 | 0.037826 | 0.037826 | 0.0 | 0.07 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.2204 | 0.2204 | 0.2204 | 0.0 | 0.40 Other | | 0.02226 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310326.0 ave 310326 max 310326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310326 Ave neighs/atom = 77.581500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.488863981653, Press = -0.487257154309692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13806.984 -13806.984 -13981.964 -13981.964 338.51055 338.51055 48286.665 48286.665 -2076.7782 -2076.7782 52000 -13813.374 -13813.374 -13987.764 -13987.764 337.36937 337.36937 48163.841 48163.841 875.94496 875.94496 Loop time of 50.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.688 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.577 | 50.577 | 50.577 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03755 | 0.03755 | 0.03755 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.31 Other | | 0.01791 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310188.0 ave 310188 max 310188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310188 Ave neighs/atom = 77.547000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.52914600291, Press = -1.48324165213978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13813.374 -13813.374 -13987.764 -13987.764 337.36937 337.36937 48163.841 48163.841 875.94496 875.94496 53000 -13804.852 -13804.852 -13982.521 -13982.521 343.71178 343.71178 48167.395 48167.395 1407.7163 1407.7163 Loop time of 53.928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.980 hours/ns, 18.543 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.651 | 53.651 | 53.651 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057789 | 0.057789 | 0.057789 | 0.0 | 0.11 Output | 6.66e-05 | 6.66e-05 | 6.66e-05 | 0.0 | 0.00 Modify | 0.20069 | 0.20069 | 0.20069 | 0.0 | 0.37 Other | | 0.01823 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310500.0 ave 310500 max 310500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310500 Ave neighs/atom = 77.625000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.545954718276, Press = 0.849399408123219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13804.852 -13804.852 -13982.521 -13982.521 343.71178 343.71178 48167.395 48167.395 1407.7163 1407.7163 54000 -13816.028 -13816.028 -13985.244 -13985.244 327.36044 327.36044 48199.352 48199.352 -32.589481 -32.589481 Loop time of 52.8849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.615 | 52.615 | 52.615 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037928 | 0.037928 | 0.037928 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21407 | 0.21407 | 0.21407 | 0.0 | 0.40 Other | | 0.01797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310474.0 ave 310474 max 310474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310474 Ave neighs/atom = 77.618500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.562685214524, Press = 1.20332047982333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13816.028 -13816.028 -13985.244 -13985.244 327.36044 327.36044 48199.352 48199.352 -32.589481 -32.589481 55000 -13813.222 -13813.222 -13987.903 -13987.903 337.93259 337.93259 48242.184 48242.184 -1393.3303 -1393.3303 Loop time of 55.0897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.303 hours/ns, 18.152 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.853 | 54.853 | 54.853 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037739 | 0.037739 | 0.037739 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.18057 | 0.18057 | 0.18057 | 0.0 | 0.33 Other | | 0.01825 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310452.0 ave 310452 max 310452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310452 Ave neighs/atom = 77.613000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.549562909691, Press = 0.285797531885598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13813.222 -13813.222 -13987.903 -13987.903 337.93259 337.93259 48242.184 48242.184 -1393.3303 -1393.3303 56000 -13820.647 -13820.647 -13990.939 -13990.939 329.44131 329.44131 48196.294 48196.294 -446.16926 -446.16926 Loop time of 53.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.266 | 53.266 | 53.266 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037581 | 0.037581 | 0.037581 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20235 | 0.20235 | 0.20235 | 0.0 | 0.38 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310400.0 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.600000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.481556714444, Press = -0.296774522894884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13820.647 -13820.647 -13990.939 -13990.939 329.44131 329.44131 48196.294 48196.294 -446.16926 -446.16926 57000 -13813.372 -13813.372 -13989.056 -13989.056 339.87182 339.87182 48108.476 48108.476 2320.6534 2320.6534 Loop time of 50.6654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.074 hours/ns, 19.737 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.429 | 50.429 | 50.429 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037703 | 0.037703 | 0.037703 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18009 | 0.18009 | 0.18009 | 0.0 | 0.36 Other | | 0.01815 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310518.0 ave 310518 max 310518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310518 Ave neighs/atom = 77.629500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.476120823851, Press = -0.208298932965052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13813.372 -13813.372 -13989.056 -13989.056 339.87182 339.87182 48108.476 48108.476 2320.6534 2320.6534 58000 -13810.368 -13810.368 -13984.576 -13984.576 337.01719 337.01719 48137.018 48137.018 1929.1739 1929.1739 Loop time of 51.2812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.245 hours/ns, 19.500 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.031 | 51.031 | 51.031 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057432 | 0.057432 | 0.057432 | 0.0 | 0.11 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.17452 | 0.17452 | 0.17452 | 0.0 | 0.34 Other | | 0.01839 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310754.0 ave 310754 max 310754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310754 Ave neighs/atom = 77.688500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.464850105524, Press = 1.67593426520729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13810.368 -13810.368 -13984.576 -13984.576 337.01719 337.01719 48137.018 48137.018 1929.1739 1929.1739 59000 -13813.155 -13813.155 -13983.577 -13983.577 329.69178 329.69178 48228.597 48228.597 -704.30057 -704.30057 Loop time of 54.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.066 hours/ns, 18.438 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.981 | 53.981 | 53.981 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.37 Other | | 0.01826 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310364.0 ave 310364 max 310364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310364 Ave neighs/atom = 77.591000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.43010605979, Press = 1.17997440656797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13813.155 -13813.155 -13983.577 -13983.577 329.69178 329.69178 48228.597 48228.597 -704.30057 -704.30057 60000 -13816.272 -13816.272 -13987.418 -13987.418 331.09242 331.09242 48232.487 48232.487 -1183.1579 -1183.1579 Loop time of 48.6101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.503 hours/ns, 20.572 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.391 | 48.391 | 48.391 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.33 Other | | 0.01814 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310222.0 ave 310222 max 310222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310222 Ave neighs/atom = 77.555500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.434911503917, Press = 0.132106063653964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13816.272 -13816.272 -13987.418 -13987.418 331.09242 331.09242 48232.487 48232.487 -1183.1579 -1183.1579 61000 -13809.157 -13809.157 -13985.132 -13985.132 340.4351 340.4351 48211.918 48211.918 -302.51925 -302.51925 Loop time of 53.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.726 hours/ns, 18.863 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.779 | 52.779 | 52.779 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1796 | 0.1796 | 0.1796 | 0.0 | 0.34 Other | | 0.01808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310356.0 ave 310356 max 310356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310356 Ave neighs/atom = 77.589000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.443011219228, Press = -0.238553831850577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13809.157 -13809.157 -13985.132 -13985.132 340.4351 340.4351 48211.918 48211.918 -302.51925 -302.51925 62000 -13816.981 -13816.981 -13988.416 -13988.416 331.65291 331.65291 48157.575 48157.575 885.98446 885.98446 Loop time of 53.7355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.927 hours/ns, 18.610 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.487 | 53.487 | 53.487 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067644 | 0.067644 | 0.067644 | 0.0 | 0.13 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.30 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310212.0 ave 310212 max 310212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310212 Ave neighs/atom = 77.553000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.42928379792, Press = 0.153686797646132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13816.981 -13816.981 -13988.416 -13988.416 331.65291 331.65291 48157.575 48157.575 885.98446 885.98446 63000 -13810.659 -13810.659 -13986.682 -13986.682 340.52909 340.52909 48157.736 48157.736 1105.952 1105.952 Loop time of 51.4733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.298 hours/ns, 19.428 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.218 | 51.218 | 51.218 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.39 Other | | 0.01821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492.0 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391541331947, Press = 1.33713769213083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13810.659 -13810.659 -13986.682 -13986.682 340.52909 340.52909 48157.736 48157.736 1105.952 1105.952 64000 -13815.687 -13815.687 -13987.545 -13987.545 332.47157 332.47157 48258.326 48258.326 -2001.3855 -2001.3855 Loop time of 52.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.551 hours/ns, 19.090 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.122 | 52.122 | 52.122 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 0.07 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.20552 | 0.20552 | 0.20552 | 0.0 | 0.39 Other | | 0.01788 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310316.0 ave 310316 max 310316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310316 Ave neighs/atom = 77.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.365171212, Press = 1.18126887627787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13815.687 -13815.687 -13987.545 -13987.545 332.47157 332.47157 48258.326 48258.326 -2001.3855 -2001.3855 65000 -13815.576 -13815.576 -13984.338 -13984.338 326.48082 326.48082 48226.835 48226.835 -788.11301 -788.11301 Loop time of 54.6399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.178 hours/ns, 18.302 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.399 | 54.399 | 54.399 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060548 | 0.060548 | 0.060548 | 0.0 | 0.11 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.30 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310296.0 ave 310296 max 310296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310296 Ave neighs/atom = 77.574000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.354256541629, Press = -0.104633782064473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13815.576 -13815.576 -13984.338 -13984.338 326.48082 326.48082 48226.835 48226.835 -788.11301 -788.11301 66000 -13812.601 -13812.601 -13987.155 -13987.155 337.6858 337.6858 48192.776 48192.776 95.266644 95.266644 Loop time of 54.786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.218 hours/ns, 18.253 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.546 | 54.546 | 54.546 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 0.34 Other | | 0.0186 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310298.0 ave 310298 max 310298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310298 Ave neighs/atom = 77.574500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.355446233514, Press = 0.0213490988926286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13812.601 -13812.601 -13987.155 -13987.155 337.6858 337.6858 48192.776 48192.776 95.266644 95.266644 67000 -13816.14 -13816.14 -13988.416 -13988.416 333.28038 333.28038 48180.629 48180.629 164.42002 164.42002 Loop time of 52.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.579 hours/ns, 19.054 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.249 | 52.249 | 52.249 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037773 | 0.037773 | 0.037773 | 0.0 | 0.07 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.30 Other | | 0.03798 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310506.0 ave 310506 max 310506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310506 Ave neighs/atom = 77.626500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.347867935423, Press = 0.424795108865649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13816.14 -13816.14 -13988.416 -13988.416 333.28038 333.28038 48180.629 48180.629 164.42002 164.42002 68000 -13809.421 -13809.421 -13982.822 -13982.822 335.45645 335.45645 48213.127 48213.127 -109.0766 -109.0766 Loop time of 50.0433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.901 hours/ns, 19.983 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.83 | 49.83 | 49.83 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03713 | 0.03713 | 0.03713 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.32 Other | | 0.01779 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310550.0 ave 310550 max 310550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310550 Ave neighs/atom = 77.637500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.35464791714, Press = 0.44267344789809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13809.421 -13809.421 -13982.822 -13982.822 335.45645 335.45645 48213.127 48213.127 -109.0766 -109.0766 69000 -13816.632 -13816.632 -13989.651 -13989.651 334.71616 334.71616 48220.763 48220.763 -1068.838 -1068.838 Loop time of 52.809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.669 hours/ns, 18.936 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.51 | 52.51 | 52.51 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038021 | 0.038021 | 0.038021 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.42 Other | | 0.03792 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.35049212518, Press = 0.119013670994878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13816.632 -13816.632 -13989.651 -13989.651 334.71616 334.71616 48220.763 48220.763 -1068.838 -1068.838 70000 -13811.428 -13811.428 -13985.069 -13985.069 335.91999 335.91999 48171.344 48171.344 833.47995 833.47995 Loop time of 53.7743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.937 hours/ns, 18.596 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.516 | 53.516 | 53.516 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037974 | 0.037974 | 0.037974 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 0.38 Other | | 0.01822 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310300.0 ave 310300 max 310300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310300 Ave neighs/atom = 77.575000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.328400077817, Press = -0.260011190505924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13811.428 -13811.428 -13985.069 -13985.069 335.91999 335.91999 48171.344 48171.344 833.47995 833.47995 71000 -13817.669 -13817.669 -13990.985 -13990.985 335.29261 335.29261 48126.37 48126.37 1535.9321 1535.9321 Loop time of 52.4272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.563 hours/ns, 19.074 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.117 | 52.117 | 52.117 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088015 | 0.088015 | 0.088015 | 0.0 | 0.17 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20346 | 0.20346 | 0.20346 | 0.0 | 0.39 Other | | 0.01828 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310478.0 ave 310478 max 310478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310478 Ave neighs/atom = 77.619500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.293778419857, Press = 0.768614566351706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13817.669 -13817.669 -13990.985 -13990.985 335.29261 335.29261 48126.37 48126.37 1535.9321 1535.9321 72000 -13811.047 -13811.047 -13984.145 -13984.145 334.86933 334.86933 48230.726 48230.726 -800.57868 -800.57868 Loop time of 53.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.891 hours/ns, 18.654 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.283 | 53.283 | 53.283 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24853 | 0.24853 | 0.24853 | 0.0 | 0.46 Other | | 0.01854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310562.0 ave 310562 max 310562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310562 Ave neighs/atom = 77.640500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.271547390107, Press = 1.1961974920701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13811.047 -13811.047 -13984.145 -13984.145 334.86933 334.86933 48230.726 48230.726 -800.57868 -800.57868 73000 -13818.466 -13818.466 -13987.011 -13987.011 326.06082 326.06082 48238.402 48238.402 -1385.2542 -1385.2542 Loop time of 50.3832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.995 hours/ns, 19.848 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.145 | 50.145 | 50.145 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 0.08 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.18178 | 0.18178 | 0.18178 | 0.0 | 0.36 Other | | 0.01821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48199.027346512 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0