# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049985826015473*${_u_distance} variable latticeconst_converted equal 4.049985826015473*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04998582601547 Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499858 40.499858 40.499858) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66429.4275360972 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66429.4275360972/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66429.4275360972/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66429.4275360972/(1*1*${_u_distance}) variable V0_metal equal 66429.4275360972/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66429.4275360972*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66429.4275360972 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13250.675 -13250.675 -13412.545 -13412.545 313.15 313.15 66429.428 66429.428 2602.7049 2602.7049 1000 -13072.733 -13072.733 -13237.93 -13237.93 319.58596 319.58596 67559.489 67559.489 -500.75387 -500.75387 Loop time of 62.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.344 hours/ns, 16.016 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.142 | 62.142 | 62.142 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 0.04 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.24788 | 0.24788 | 0.24788 | 0.0 | 0.40 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13072.733 -13072.733 -13237.93 -13237.93 319.58596 319.58596 67559.489 67559.489 -500.75387 -500.75387 2000 -13088.355 -13088.355 -13246.758 -13246.758 306.44079 306.44079 67478.955 67478.955 -267.70877 -267.70877 Loop time of 64.6296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.953 hours/ns, 15.473 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.376 | 64.376 | 64.376 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029206 | 0.029206 | 0.029206 | 0.0 | 0.05 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.20481 | 0.20481 | 0.20481 | 0.0 | 0.32 Other | | 0.01907 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068.00 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214472.0 ave 214472 max 214472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214472 Ave neighs/atom = 53.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13088.355 -13088.355 -13246.758 -13246.758 306.44079 306.44079 67478.955 67478.955 -267.70877 -267.70877 3000 -13081.364 -13081.364 -13241.725 -13241.725 310.22911 310.22911 67434.618 67434.618 397.50392 397.50392 Loop time of 65.7629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.267 hours/ns, 15.206 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.507 | 65.507 | 65.507 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 0.05 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.20545 | 0.20545 | 0.20545 | 0.0 | 0.31 Other | | 0.01907 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039.00 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214790.0 ave 214790 max 214790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214790 Ave neighs/atom = 53.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.364 -13081.364 -13241.725 -13241.725 310.22911 310.22911 67434.618 67434.618 397.50392 397.50392 4000 -13082.961 -13082.961 -13245.111 -13245.111 313.69073 313.69073 67479.68 67479.68 -141.59734 -141.59734 Loop time of 70.9057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.696 hours/ns, 14.103 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.586 | 70.586 | 70.586 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054678 | 0.054678 | 0.054678 | 0.0 | 0.08 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.24567 | 0.24567 | 0.24567 | 0.0 | 0.35 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4085.00 ave 4085 max 4085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214764.0 ave 214764 max 214764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214764 Ave neighs/atom = 53.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13082.961 -13082.961 -13245.111 -13245.111 313.69073 313.69073 67479.68 67479.68 -141.59734 -141.59734 5000 -13084.955 -13084.955 -13238.811 -13238.811 297.64576 297.64576 67506.688 67506.688 -245.84897 -245.84897 Loop time of 67.9676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.880 hours/ns, 14.713 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.649 | 67.649 | 67.649 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064909 | 0.064909 | 0.064909 | 0.0 | 0.10 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21405 | 0.21405 | 0.21405 | 0.0 | 0.31 Other | | 0.03921 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026.00 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214670.0 ave 214670 max 214670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214670 Ave neighs/atom = 53.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.752404582802, Press = -293.83328844754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13084.955 -13084.955 -13238.811 -13238.811 297.64576 297.64576 67506.688 67506.688 -245.84897 -245.84897 6000 -13082.13 -13082.13 -13244.798 -13244.798 314.69137 314.69137 67373.747 67373.747 866.40558 866.40558 Loop time of 64.337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.871 hours/ns, 15.543 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.048 | 64.048 | 64.048 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049199 | 0.049199 | 0.049199 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.22055 | 0.22055 | 0.22055 | 0.0 | 0.34 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4093.00 ave 4093 max 4093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214578.0 ave 214578 max 214578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214578 Ave neighs/atom = 53.644500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.626340443454, Press = -30.9211724547839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13082.13 -13082.13 -13244.798 -13244.798 314.69137 314.69137 67373.747 67373.747 866.40558 866.40558 7000 -13083.991 -13083.991 -13245.444 -13245.444 312.34158 312.34158 67443.449 67443.449 228.7705 228.7705 Loop time of 66.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.379 hours/ns, 15.114 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.862 | 65.862 | 65.862 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048828 | 0.048828 | 0.048828 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.23522 | 0.23522 | 0.23522 | 0.0 | 0.36 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059.00 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214866.0 ave 214866 max 214866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214866 Ave neighs/atom = 53.716500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.123240719442, Press = 17.5687489653754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13083.991 -13083.991 -13245.444 -13245.444 312.34158 312.34158 67443.449 67443.449 228.7705 228.7705 8000 -13081.716 -13081.716 -13244.973 -13244.973 315.83223 315.83223 67571.102 67571.102 -938.36259 -938.36259 Loop time of 67.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.873 hours/ns, 14.719 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.693 | 67.693 | 67.693 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044215 | 0.044215 | 0.044215 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.27 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214726.0 ave 214726 max 214726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214726 Ave neighs/atom = 53.681500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.722287718223, Press = -7.14535479042352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13081.716 -13081.716 -13244.973 -13244.973 315.83223 315.83223 67571.102 67571.102 -938.36259 -938.36259 9000 -13089.184 -13089.184 -13248.377 -13248.377 307.9696 307.9696 67407.155 67407.155 336.88738 336.88738 Loop time of 66.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.472 hours/ns, 15.038 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.197 | 66.197 | 66.197 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.25227 | 0.25227 | 0.25227 | 0.0 | 0.38 Other | | 0.01914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074.00 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214658.0 ave 214658 max 214658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214658 Ave neighs/atom = 53.664500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.558972439908, Press = -6.85191788248215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13089.184 -13089.184 -13248.377 -13248.377 307.9696 307.9696 67407.155 67407.155 336.88738 336.88738 10000 -13082.47 -13082.47 -13246.093 -13246.093 316.54064 316.54064 67442.851 67442.851 181.25826 181.25826 Loop time of 64.7169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.977 hours/ns, 15.452 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.381 | 64.381 | 64.381 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048927 | 0.048927 | 0.048927 | 0.0 | 0.08 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.26777 | 0.26777 | 0.26777 | 0.0 | 0.41 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214820.0 ave 214820 max 214820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214820 Ave neighs/atom = 53.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.490024201177, Press = 0.223724077792887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13082.47 -13082.47 -13246.093 -13246.093 316.54064 316.54064 67442.851 67442.851 181.25826 181.25826 11000 -13091.109 -13091.109 -13249.506 -13249.506 306.42903 306.42903 67495.127 67495.127 -532.88515 -532.88515 Loop time of 69.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.379 hours/ns, 14.334 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.486 | 69.486 | 69.486 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 0.04 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.19018 | 0.19018 | 0.19018 | 0.0 | 0.27 Other | | 0.05928 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214782.0 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 53.695500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.221593092085, Press = -2.37117346775864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13091.109 -13091.109 -13249.506 -13249.506 306.42903 306.42903 67495.127 67495.127 -532.88515 -532.88515 12000 -13083.294 -13083.294 -13244.873 -13244.873 312.58563 312.58563 67425.945 67425.945 390.83446 390.83446 Loop time of 63.516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.643 hours/ns, 15.744 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.2 | 63.2 | 63.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030888 | 0.030888 | 0.030888 | 0.0 | 0.05 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.22874 | 0.22874 | 0.22874 | 0.0 | 0.36 Other | | 0.05681 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012.00 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214762.0 ave 214762 max 214762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214762 Ave neighs/atom = 53.690500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.272459126997, Press = -4.83118589759839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13083.294 -13083.294 -13244.873 -13244.873 312.58563 312.58563 67425.945 67425.945 390.83446 390.83446 13000 -13076.059 -13076.059 -13239.788 -13239.788 316.74484 316.74484 67432.563 67432.563 526.12983 526.12983 Loop time of 65.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.322 hours/ns, 15.161 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.721 | 65.721 | 65.721 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04925 | 0.04925 | 0.04925 | 0.0 | 0.07 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 0.26 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077.00 ave 4077 max 4077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214736.0 ave 214736 max 214736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214736 Ave neighs/atom = 53.684000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.400289135184, Press = 1.72745334417322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13076.059 -13076.059 -13239.788 -13239.788 316.74484 316.74484 67432.563 67432.563 526.12983 526.12983 14000 -13085.212 -13085.212 -13246.16 -13246.16 311.36407 311.36407 67579.545 67579.545 -1109.0701 -1109.0701 Loop time of 71.5003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.861 hours/ns, 13.986 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.217 | 71.217 | 71.217 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046841 | 0.046841 | 0.046841 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.21661 | 0.21661 | 0.21661 | 0.0 | 0.30 Other | | 0.01993 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065.00 ave 4065 max 4065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214658.0 ave 214658 max 214658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214658 Ave neighs/atom = 53.664500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.677820625316, Press = -1.33317174682366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13085.212 -13085.212 -13246.16 -13246.16 311.36407 311.36407 67579.545 67579.545 -1109.0701 -1109.0701 15000 -13078.72 -13078.72 -13242.092 -13242.092 316.05432 316.05432 67465.277 67465.277 168.07151 168.07151 Loop time of 69.9606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.434 hours/ns, 14.294 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.703 | 69.703 | 69.703 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049566 | 0.049566 | 0.049566 | 0.0 | 0.07 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.18919 | 0.18919 | 0.18919 | 0.0 | 0.27 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4069.00 ave 4069 max 4069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214772.0 ave 214772 max 214772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214772 Ave neighs/atom = 53.693000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847071718315, Press = -5.19232282869347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13078.72 -13078.72 -13242.092 -13242.092 316.05432 316.05432 67465.277 67465.277 168.07151 168.07151 16000 -13083.39 -13083.39 -13245.666 -13245.666 313.93304 313.93304 67425.915 67425.915 345.09508 345.09508 Loop time of 70.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.608 hours/ns, 14.166 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.291 | 70.291 | 70.291 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 0.04 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.24921 | 0.24921 | 0.24921 | 0.0 | 0.35 Other | | 0.01975 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4069.00 ave 4069 max 4069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214696.0 ave 214696 max 214696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214696 Ave neighs/atom = 53.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.780970884224, Press = -0.569232763410176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13083.39 -13083.39 -13245.666 -13245.666 313.93304 313.93304 67425.915 67425.915 345.09508 345.09508 17000 -13082.112 -13082.112 -13244.403 -13244.403 313.96402 313.96402 67504.17 67504.17 -327.44129 -327.44129 Loop time of 68.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.145 hours/ns, 14.509 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.612 | 68.612 | 68.612 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029151 | 0.029151 | 0.029151 | 0.0 | 0.04 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.24076 | 0.24076 | 0.24076 | 0.0 | 0.35 Other | | 0.03905 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046.00 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214834.0 ave 214834 max 214834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214834 Ave neighs/atom = 53.708500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752681498764, Press = -0.858912488292097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13082.112 -13082.112 -13244.403 -13244.403 313.96402 313.96402 67504.17 67504.17 -327.44129 -327.44129 18000 -13083.412 -13083.412 -13243.688 -13243.688 310.06451 310.06451 67464.811 67464.811 -3.3066806 -3.3066806 Loop time of 68.4145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.004 hours/ns, 14.617 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.119 | 68.119 | 68.119 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029544 | 0.029544 | 0.029544 | 0.0 | 0.04 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.24684 | 0.24684 | 0.24684 | 0.0 | 0.36 Other | | 0.0192 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047.00 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214704.0 ave 214704 max 214704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214704 Ave neighs/atom = 53.676000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742455767343, Press = -2.40471668685526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13083.412 -13083.412 -13243.688 -13243.688 310.06451 310.06451 67464.811 67464.811 -3.3066806 -3.3066806 19000 -13089.858 -13089.858 -13248.361 -13248.361 306.63484 306.63484 67368.665 67368.665 739.9691 739.9691 Loop time of 62.0908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.247 hours/ns, 16.105 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.79 | 61.79 | 61.79 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045719 | 0.045719 | 0.045719 | 0.0 | 0.07 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.21568 | 0.21568 | 0.21568 | 0.0 | 0.35 Other | | 0.0396 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060.00 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214776.0 ave 214776 max 214776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214776 Ave neighs/atom = 53.694000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.70082108887, Press = -0.504760250579839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13089.858 -13089.858 -13248.361 -13248.361 306.63484 306.63484 67368.665 67368.665 739.9691 739.9691 20000 -13080.305 -13080.305 -13239.934 -13239.934 308.8123 308.8123 67582.319 67582.319 -881.5983 -881.5983 Loop time of 63.938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.761 hours/ns, 15.640 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.708 | 63.708 | 63.708 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029582 | 0.029582 | 0.029582 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.18096 | 0.18096 | 0.18096 | 0.0 | 0.28 Other | | 0.01949 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073.00 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214880.0 ave 214880 max 214880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214880 Ave neighs/atom = 53.720000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.647471813025, Press = 0.854150503667271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13080.305 -13080.305 -13239.934 -13239.934 308.8123 308.8123 67582.319 67582.319 -881.5983 -881.5983 21000 -13083.529 -13083.529 -13246.626 -13246.626 315.52298 315.52298 67501.591 67501.591 -368.87592 -368.87592 Loop time of 59.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.624 hours/ns, 16.710 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.577 | 59.577 | 59.577 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029693 | 0.029693 | 0.029693 | 0.0 | 0.05 Output | 6.35e-05 | 6.35e-05 | 6.35e-05 | 0.0 | 0.00 Modify | 0.21873 | 0.21873 | 0.21873 | 0.0 | 0.37 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214596.0 ave 214596 max 214596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214596 Ave neighs/atom = 53.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.694881986375, Press = -3.40434824325755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13083.529 -13083.529 -13246.626 -13246.626 315.52298 315.52298 67501.591 67501.591 -368.87592 -368.87592 22000 -13083.295 -13083.295 -13244.824 -13244.824 312.48773 312.48773 67398.896 67398.896 627.11067 627.11067 Loop time of 58.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.298 hours/ns, 17.043 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.38 | 58.38 | 58.38 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048986 | 0.048986 | 0.048986 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.20611 | 0.20611 | 0.20611 | 0.0 | 0.35 Other | | 0.03902 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4022.00 ave 4022 max 4022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214768.0 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 53.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742528316186, Press = -0.638935352789938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13083.295 -13083.295 -13244.824 -13244.824 312.48773 312.48773 67398.896 67398.896 627.11067 627.11067 23000 -13083.98 -13083.98 -13247.196 -13247.196 315.75234 315.75234 67483.094 67483.094 -213.66042 -213.66042 Loop time of 67.1217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.645 hours/ns, 14.898 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.711 | 66.711 | 66.711 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028951 | 0.028951 | 0.028951 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 0.51 Other | | 0.04126 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075.00 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214794.0 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 53.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.664222632179, Press = 0.0339160276048083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13083.98 -13083.98 -13247.196 -13247.196 315.75234 315.75234 67483.094 67483.094 -213.66042 -213.66042 24000 -13085.432 -13085.432 -13248.155 -13248.155 314.79839 314.79839 67477.072 67477.072 -244.40548 -244.40548 Loop time of 76.909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.364 hours/ns, 13.002 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.566 | 76.566 | 76.566 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048897 | 0.048897 | 0.048897 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.255 | 0.255 | 0.255 | 0.0 | 0.33 Other | | 0.03906 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4003.00 ave 4003 max 4003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214844.0 ave 214844 max 214844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214844 Ave neighs/atom = 53.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.706166133839, Press = -1.27537719666368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13085.432 -13085.432 -13248.155 -13248.155 314.79839 314.79839 67477.072 67477.072 -244.40548 -244.40548 25000 -13081.488 -13081.488 -13241.786 -13241.786 310.10746 310.10746 67457.813 67457.813 150.84577 150.84577 Loop time of 78.0621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.684 hours/ns, 12.810 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.789 | 77.789 | 77.789 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049338 | 0.049338 | 0.049338 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20271 | 0.20271 | 0.20271 | 0.0 | 0.26 Other | | 0.02132 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068.00 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738.0 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.684500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.684979044711, Press = -0.990740338006554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13081.488 -13081.488 -13241.786 -13241.786 310.10746 310.10746 67457.813 67457.813 150.84577 150.84577 26000 -13089.192 -13089.192 -13245.991 -13245.991 303.33836 303.33836 67435.257 67435.257 163.18099 163.18099 Loop time of 74.9677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.824 hours/ns, 13.339 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.596 | 74.596 | 74.596 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 0.04 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.29191 | 0.29191 | 0.29191 | 0.0 | 0.39 Other | | 0.05046 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4069.00 ave 4069 max 4069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214742.0 ave 214742 max 214742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214742 Ave neighs/atom = 53.685500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.631743900736, Press = -0.826452005445108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13089.192 -13089.192 -13245.991 -13245.991 303.33836 303.33836 67435.257 67435.257 163.18099 163.18099 27000 -13081.272 -13081.272 -13245.46 -13245.46 317.63289 317.63289 67457.218 67457.218 59.214528 59.214528 Loop time of 74.4055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.668 hours/ns, 13.440 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.118 | 74.118 | 74.118 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028856 | 0.028856 | 0.028856 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2181 | 0.2181 | 0.2181 | 0.0 | 0.29 Other | | 0.04024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072.00 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214766.0 ave 214766 max 214766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214766 Ave neighs/atom = 53.691500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.607616120787, Press = -0.928606704113348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13081.272 -13081.272 -13245.46 -13245.46 317.63289 317.63289 67457.218 67457.218 59.214528 59.214528 28000 -13086.911 -13086.911 -13248.837 -13248.837 313.25577 313.25577 67454.837 67454.837 -57.231881 -57.231881 Loop time of 75.679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.022 hours/ns, 13.214 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.343 | 75.343 | 75.343 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049096 | 0.049096 | 0.049096 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.26833 | 0.26833 | 0.26833 | 0.0 | 0.35 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105.00 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214752.0 ave 214752 max 214752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214752 Ave neighs/atom = 53.688000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.55551733673, Press = -0.207837067953495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13086.911 -13086.911 -13248.837 -13248.837 313.25577 313.25577 67454.837 67454.837 -57.231881 -57.231881 29000 -13081.704 -13081.704 -13244.912 -13244.912 315.73753 315.73753 67526.835 67526.835 -547.09216 -547.09216 Loop time of 69.7577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.377 hours/ns, 14.335 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.482 | 69.482 | 69.482 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028888 | 0.028888 | 0.028888 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22743 | 0.22743 | 0.22743 | 0.0 | 0.33 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4086.00 ave 4086 max 4086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214760.0 ave 214760 max 214760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214760 Ave neighs/atom = 53.690000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.570315800791, Press = -1.51697449892518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13081.704 -13081.704 -13244.912 -13244.912 315.73753 315.73753 67526.835 67526.835 -547.09216 -547.09216 30000 -13082.384 -13082.384 -13244.281 -13244.281 313.20121 313.20121 67369.118 67369.118 959.95878 959.95878 Loop time of 68.995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.165 hours/ns, 14.494 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.749 | 68.749 | 68.749 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.29 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056.00 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214684.0 ave 214684 max 214684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214684 Ave neighs/atom = 53.671000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.597117088772, Press = -1.4444281710376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13082.384 -13082.384 -13244.281 -13244.281 313.20121 313.20121 67369.118 67369.118 959.95878 959.95878 31000 -13078.133 -13078.133 -13241.613 -13241.613 316.26433 316.26433 67469.651 67469.651 158.40556 158.40556 Loop time of 58.262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.184 hours/ns, 17.164 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.029 | 58.029 | 58.029 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029409 | 0.029409 | 0.029409 | 0.0 | 0.05 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 0.32 Other | | 0.01966 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738.0 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.684500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.648692146273, Press = 1.34860357281582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13078.133 -13078.133 -13241.613 -13241.613 316.26433 316.26433 67469.651 67469.651 158.40556 158.40556 32000 -13083.981 -13083.981 -13244.528 -13244.528 310.5877 310.5877 67544.892 67544.892 -734.63322 -734.63322 Loop time of 57.649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.014 hours/ns, 17.346 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.413 | 57.413 | 57.413 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028904 | 0.028904 | 0.028904 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.16776 | 0.16776 | 0.16776 | 0.0 | 0.29 Other | | 0.03924 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214628.0 ave 214628 max 214628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214628 Ave neighs/atom = 53.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.769237929963, Press = -1.29000670772406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13083.981 -13083.981 -13244.528 -13244.528 310.5877 310.5877 67544.892 67544.892 -734.63322 -734.63322 33000 -13080.095 -13080.095 -13243.321 -13243.321 315.77256 315.77256 67438.354 67438.354 339.03172 339.03172 Loop time of 54.0403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.011 hours/ns, 18.505 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.824 | 53.824 | 53.824 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02871 | 0.02871 | 0.02871 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.31 Other | | 0.01894 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049.00 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624.0 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 53.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.779875560319, Press = -0.954091249608193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13080.095 -13080.095 -13243.321 -13243.321 315.77256 315.77256 67438.354 67438.354 339.03172 339.03172 34000 -13086.953 -13086.953 -13247.192 -13247.192 309.9927 309.9927 67437.682 67437.682 137.85091 137.85091 Loop time of 53.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.764 hours/ns, 18.814 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.917 | 52.917 | 52.917 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 0.05 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.18712 | 0.18712 | 0.18712 | 0.0 | 0.35 Other | | 0.0189 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074.00 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214728.0 ave 214728 max 214728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214728 Ave neighs/atom = 53.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.807773297212, Press = -0.230164871725481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13086.953 -13086.953 -13247.192 -13247.192 309.9927 309.9927 67437.682 67437.682 137.85091 137.85091 35000 -13082.638 -13082.638 -13245.502 -13245.502 315.07086 315.07086 67545.274 67545.274 -751.06199 -751.06199 Loop time of 51.5411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.327 | 51.327 | 51.327 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028493 | 0.028493 | 0.028493 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.32 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214800.0 ave 214800 max 214800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214800 Ave neighs/atom = 53.700000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.746285778268, Press = -0.641240061864804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13082.638 -13082.638 -13245.502 -13245.502 315.07086 315.07086 67545.274 67545.274 -751.06199 -751.06199 36000 -13078.325 -13078.325 -13241.682 -13241.682 316.02474 316.02474 67435.612 67435.612 449.99064 449.99064 Loop time of 50.5024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.028 hours/ns, 19.801 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.288 | 50.288 | 50.288 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.33 Other | | 0.01868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214630.0 ave 214630 max 214630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214630 Ave neighs/atom = 53.657500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.796610192099, Press = -2.10669460972797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13078.325 -13078.325 -13241.682 -13241.682 316.02474 316.02474 67435.612 67435.612 449.99064 449.99064 37000 -13083.946 -13083.946 -13244.652 -13244.652 310.89659 310.89659 67356.334 67356.334 1055.9484 1055.9484 Loop time of 51.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.168 hours/ns, 19.606 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.788 | 50.788 | 50.788 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028922 | 0.028922 | 0.028922 | 0.0 | 0.06 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16753 | 0.16753 | 0.16753 | 0.0 | 0.33 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214750.0 ave 214750 max 214750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214750 Ave neighs/atom = 53.687500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.835647627937, Press = 0.731394974908903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13083.946 -13083.946 -13244.652 -13244.652 310.89659 310.89659 67356.334 67356.334 1055.9484 1055.9484 38000 -13078.497 -13078.497 -13243.635 -13243.635 319.47085 319.47085 67534.304 67534.304 -529.95438 -529.95438 Loop time of 50.513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.031 hours/ns, 19.797 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.3 | 50.3 | 50.3 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028328 | 0.028328 | 0.028328 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.33 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071.00 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214828.0 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 53.707000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.90330333237, Press = -0.574286156635272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13078.497 -13078.497 -13243.635 -13243.635 319.47085 319.47085 67534.304 67534.304 -529.95438 -529.95438 39000 -13084.768 -13084.768 -13245.441 -13245.441 310.83264 310.83264 67464.013 67464.013 -4.9389435 -4.9389435 Loop time of 50.5412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.039 hours/ns, 19.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.326 | 50.326 | 50.326 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028291 | 0.028291 | 0.028291 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.33 Other | | 0.02133 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214706.0 ave 214706 max 214706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214706 Ave neighs/atom = 53.676500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.950791420001, Press = -1.17653615818206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13084.768 -13084.768 -13245.441 -13245.441 310.83264 310.83264 67464.013 67464.013 -4.9389435 -4.9389435 40000 -13087.494 -13087.494 -13248.253 -13248.253 310.99933 310.99933 67384.961 67384.961 623.52136 623.52136 Loop time of 50.7155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.088 hours/ns, 19.718 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.502 | 50.502 | 50.502 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028778 | 0.028778 | 0.028778 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.33 Other | | 0.01891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088.00 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214688.0 ave 214688 max 214688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214688 Ave neighs/atom = 53.672000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.979803860698, Press = -0.308327451201543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13087.494 -13087.494 -13248.253 -13248.253 310.99933 310.99933 67384.961 67384.961 623.52136 623.52136 41000 -13082.508 -13082.508 -13244.992 -13244.992 314.3365 314.3365 67553.331 67553.331 -813.33584 -813.33584 Loop time of 50.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.094 hours/ns, 19.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.513 | 50.513 | 50.513 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028577 | 0.028577 | 0.028577 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.1663 | 0.1663 | 0.1663 | 0.0 | 0.33 Other | | 0.02885 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059.00 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214872.0 ave 214872 max 214872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214872 Ave neighs/atom = 53.718000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.931870867116, Press = 0.147923356498289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13082.508 -13082.508 -13244.992 -13244.992 314.3365 314.3365 67553.331 67553.331 -813.33584 -813.33584 42000 -13088.818 -13088.818 -13247.918 -13247.918 307.78875 307.78875 67496.188 67496.188 -466.74448 -466.74448 Loop time of 53.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.820 hours/ns, 18.743 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.136 | 53.136 | 53.136 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028718 | 0.028718 | 0.028718 | 0.0 | 0.05 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.32 Other | | 0.01867 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214682.0 ave 214682 max 214682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214682 Ave neighs/atom = 53.670500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913284704428, Press = -1.95242427091836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13088.818 -13088.818 -13247.918 -13247.918 307.78875 307.78875 67496.188 67496.188 -466.74448 -466.74448 43000 -13081.686 -13081.686 -13245.12 -13245.12 316.17379 316.17379 67383.209 67383.209 838.10486 838.10486 Loop time of 72.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.153 hours/ns, 13.784 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.306 | 72.306 | 72.306 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049809 | 0.049809 | 0.049809 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.23 Other | | 0.02357 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4025.00 ave 4025 max 4025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214688.0 ave 214688 max 214688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214688 Ave neighs/atom = 53.672000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.946422968025, Press = -0.48824793448494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13081.686 -13081.686 -13245.12 -13245.12 316.17379 316.17379 67383.209 67383.209 838.10486 838.10486 44000 -13087.829 -13087.829 -13248.03 -13248.03 309.9202 309.9202 67480.933 67480.933 -274.61907 -274.61907 Loop time of 68.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.088 hours/ns, 14.552 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.412 | 68.412 | 68.412 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052089 | 0.052089 | 0.052089 | 0.0 | 0.08 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.23257 | 0.23257 | 0.23257 | 0.0 | 0.34 Other | | 0.02153 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4070.00 ave 4070 max 4070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214870.0 ave 214870 max 214870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214870 Ave neighs/atom = 53.717500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963586315858, Press = -0.23033887004126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13087.829 -13087.829 -13248.03 -13248.03 309.9202 309.9202 67480.933 67480.933 -274.61907 -274.61907 45000 -13080.067 -13080.067 -13244.184 -13244.184 317.49373 317.49373 67506.052 67506.052 -286.55282 -286.55282 Loop time of 69.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.402 hours/ns, 14.317 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.468 | 69.468 | 69.468 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049915 | 0.049915 | 0.049915 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.28844 | 0.28844 | 0.28844 | 0.0 | 0.41 Other | | 0.04021 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026.00 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214852.0 ave 214852 max 214852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214852 Ave neighs/atom = 53.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.932449337315, Press = -0.992417039834026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13080.067 -13080.067 -13244.184 -13244.184 317.49373 317.49373 67506.052 67506.052 -286.55282 -286.55282 46000 -13086.946 -13086.946 -13248.083 -13248.083 311.72921 311.72921 67363.577 67363.577 812.79785 812.79785 Loop time of 71.0615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.817 | 70.817 | 70.817 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19578 | 0.19578 | 0.19578 | 0.0 | 0.28 Other | | 0.01961 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214768.0 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 53.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926617143548, Press = -0.454582689767046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13086.946 -13086.946 -13248.083 -13248.083 311.72921 311.72921 67363.577 67363.577 812.79785 812.79785 47000 -13081.399 -13081.399 -13241.922 -13241.922 310.54282 310.54282 67534.053 67534.053 -557.17077 -557.17077 Loop time of 65.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.161 hours/ns, 15.296 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.115 | 65.115 | 65.115 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031212 | 0.031212 | 0.031212 | 0.0 | 0.05 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.21237 | 0.21237 | 0.21237 | 0.0 | 0.32 Other | | 0.01954 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836.0 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 53.709000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92523652988, Press = 0.687694721770822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13081.399 -13081.399 -13241.922 -13241.922 310.54282 310.54282 67534.053 67534.053 -557.17077 -557.17077 48000 -13083.509 -13083.509 -13244.531 -13244.531 311.50882 311.50882 67582.943 67582.943 -1082.5065 -1082.5065 Loop time of 57.2201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.894 hours/ns, 17.476 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.968 | 56.968 | 56.968 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049877 | 0.049877 | 0.049877 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 0.32 Other | | 0.01962 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065.00 ave 4065 max 4065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214626.0 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 53.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889005204164, Press = -1.22683995174923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13083.509 -13083.509 -13244.531 -13244.531 311.50882 311.50882 67582.943 67582.943 -1082.5065 -1082.5065 49000 -13083.238 -13083.238 -13242.752 -13242.752 308.59168 308.59168 67422.682 67422.682 462.84101 462.84101 Loop time of 52.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.636 hours/ns, 18.980 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.467 | 52.467 | 52.467 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 0.06 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.17168 | 0.17168 | 0.17168 | 0.0 | 0.33 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032.00 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214652.0 ave 214652 max 214652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214652 Ave neighs/atom = 53.663000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88179709863, Press = -0.523488294031375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13083.238 -13083.238 -13242.752 -13242.752 308.59168 308.59168 67422.682 67422.682 462.84101 462.84101 50000 -13085.052 -13085.052 -13244.624 -13244.624 308.70185 308.70185 67472.475 67472.475 -54.451753 -54.451753 Loop time of 53.0313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.813 | 52.813 | 52.813 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 0.06 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.32 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4051.00 ave 4051 max 4051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214826.0 ave 214826 max 214826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214826 Ave neighs/atom = 53.706500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856764281125, Press = -0.0568547956664533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13085.052 -13085.052 -13244.624 -13244.624 308.70185 308.70185 67472.475 67472.475 -54.451753 -54.451753 51000 -13081.822 -13081.822 -13244.52 -13244.52 314.74907 314.74907 67522.574 67522.574 -458.39313 -458.39313 Loop time of 51.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.773 | 51.773 | 51.773 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029624 | 0.029624 | 0.029624 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16896 | 0.16896 | 0.16896 | 0.0 | 0.32 Other | | 0.01961 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047.00 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214696.0 ave 214696 max 214696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214696 Ave neighs/atom = 53.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847901026971, Press = -0.631754376004935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13081.822 -13081.822 -13244.52 -13244.52 314.74907 314.74907 67522.574 67522.574 -458.39313 -458.39313 52000 -13082.818 -13082.818 -13248.365 -13248.365 320.26164 320.26164 67377.441 67377.441 744.91133 744.91133 Loop time of 52.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.538 hours/ns, 19.107 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.118 | 52.118 | 52.118 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029837 | 0.029837 | 0.029837 | 0.0 | 0.06 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.32 Other | | 0.01969 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060.00 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214746.0 ave 214746 max 214746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214746 Ave neighs/atom = 53.686500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.81979014152, Press = -0.853999699861463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13082.818 -13082.818 -13248.365 -13248.365 320.26164 320.26164 67377.441 67377.441 744.91133 744.91133 53000 -13078.506 -13078.506 -13241.965 -13241.965 316.2225 316.2225 67455.815 67455.815 212.05565 212.05565 Loop time of 50.1767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.938 hours/ns, 19.930 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.958 | 49.958 | 49.958 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029472 | 0.029472 | 0.029472 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.34 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214822.0 ave 214822 max 214822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214822 Ave neighs/atom = 53.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858706033417, Press = 0.447537484525805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13078.506 -13078.506 -13241.965 -13241.965 316.2225 316.2225 67455.815 67455.815 212.05565 212.05565 54000 -13082.839 -13082.839 -13243.617 -13243.617 311.03574 311.03574 67556.178 67556.178 -813.70691 -813.70691 Loop time of 47.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.135 hours/ns, 21.147 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.082 | 47.082 | 47.082 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027733 | 0.027733 | 0.027733 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.34 Other | | 0.01823 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214650.0 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 53.662500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.873266594133, Press = -0.559770433067709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13082.839 -13082.839 -13243.617 -13243.617 311.03574 311.03574 67556.178 67556.178 -813.70691 -813.70691 55000 -13084.808 -13084.808 -13249.283 -13249.283 318.18758 318.18758 67435.266 67435.266 104.27458 104.27458 Loop time of 50.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.071 hours/ns, 19.741 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.429 | 50.429 | 50.429 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 0.05 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.36 Other | | 0.0183 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4084.00 ave 4084 max 4084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214704.0 ave 214704 max 214704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214704 Ave neighs/atom = 53.676000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909663443409, Press = -0.617643625560611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13084.808 -13084.808 -13249.283 -13249.283 318.18758 318.18758 67435.266 67435.266 104.27458 104.27458 56000 -13081.193 -13081.193 -13245.904 -13245.904 318.64352 318.64352 67466.776 67466.776 -4.8735841 -4.8735841 Loop time of 55.3544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.376 hours/ns, 18.065 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.092 | 55.092 | 55.092 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036311 | 0.036311 | 0.036311 | 0.0 | 0.07 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.20694 | 0.20694 | 0.20694 | 0.0 | 0.37 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4092.00 ave 4092 max 4092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214792.0 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 53.698000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909062661498, Press = -0.285472433097623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13081.193 -13081.193 -13245.904 -13245.904 318.64352 318.64352 67466.776 67466.776 -4.8735841 -4.8735841 57000 -13084.811 -13084.811 -13247.683 -13247.683 315.08533 315.08533 67476.262 67476.262 -167.34101 -167.34101 Loop time of 54.1136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.032 hours/ns, 18.480 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.897 | 53.897 | 53.897 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.31 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4096.00 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214774.0 ave 214774 max 214774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214774 Ave neighs/atom = 53.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903074092108, Press = -0.384011107345933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13084.811 -13084.811 -13247.683 -13247.683 315.08533 315.08533 67476.262 67476.262 -167.34101 -167.34101 58000 -13081.356 -13081.356 -13243.831 -13243.831 314.31997 314.31997 67474.585 67474.585 15.003959 15.003959 Loop time of 54.4178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.376 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.199 | 54.199 | 54.199 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.31 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041.00 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214792.0 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 53.698000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.931012135457, Press = -0.455889294846454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13081.356 -13081.356 -13243.831 -13243.831 314.31997 314.31997 67474.585 67474.585 15.003959 15.003959 59000 -13086.874 -13086.874 -13248.345 -13248.345 312.37559 312.37559 67420.913 67420.913 279.23436 279.23436 Loop time of 53.5888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.886 hours/ns, 18.661 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.371 | 53.371 | 53.371 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16708 | 0.16708 | 0.16708 | 0.0 | 0.31 Other | | 0.02177 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214710.0 ave 214710 max 214710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214710 Ave neighs/atom = 53.677500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95394141183, Press = -0.469305802604984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13086.874 -13086.874 -13248.345 -13248.345 312.37559 312.37559 67420.913 67420.913 279.23436 279.23436 60000 -13080.178 -13080.178 -13243.193 -13243.193 315.36206 315.36206 67483.199 67483.199 -43.410365 -43.410365 Loop time of 51.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.413 hours/ns, 19.272 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.671 | 51.671 | 51.671 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029792 | 0.029792 | 0.029792 | 0.0 | 0.06 Output | 7.81e-05 | 7.81e-05 | 7.81e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.32 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4052.00 ave 4052 max 4052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214808.0 ave 214808 max 214808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214808 Ave neighs/atom = 53.702000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67465.2818074358 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0