# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47437.927 47437.927 3644.7244 3644.7244 1000 -13823.668 -13823.668 -13986.079 -13986.079 314.19519 314.19519 48251.296 48251.296 -583.17767 -583.17767 Loop time of 82.0312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.786 hours/ns, 12.190 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.753 | 81.753 | 81.753 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038292 | 0.038292 | 0.038292 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.22147 | 0.22147 | 0.22147 | 0.0 | 0.27 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13823.668 -13823.668 -13986.079 -13986.079 314.19519 314.19519 48251.296 48251.296 -583.17767 -583.17767 2000 -13838.239 -13838.239 -13995.876 -13995.876 304.96039 304.96039 48186.653 48186.653 22.503366 22.503366 Loop time of 89.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.897 hours/ns, 11.157 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.37 | 89.37 | 89.37 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038718 | 0.038718 | 0.038718 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20312 | 0.20312 | 0.20312 | 0.0 | 0.23 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310038.0 ave 310038 max 310038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310038 Ave neighs/atom = 77.509500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13838.239 -13838.239 -13995.876 -13995.876 304.96039 304.96039 48186.653 48186.653 22.503366 22.503366 3000 -13828.576 -13828.576 -13993.293 -13993.293 318.65727 318.65727 48206.731 48206.731 115.81316 115.81316 Loop time of 89.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.831 hours/ns, 11.187 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.068 | 89.068 | 89.068 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057935 | 0.057935 | 0.057935 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2448 | 0.2448 | 0.2448 | 0.0 | 0.27 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310400.0 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.600000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13828.576 -13828.576 -13993.293 -13993.293 318.65727 318.65727 48206.731 48206.731 115.81316 115.81316 4000 -13837.557 -13837.557 -13996.144 -13996.144 306.79565 306.79565 48188.525 48188.525 -18.386881 -18.386881 Loop time of 89.9666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.991 hours/ns, 11.115 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.752 | 89.752 | 89.752 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038483 | 0.038483 | 0.038483 | 0.0 | 0.04 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.18 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310266.0 ave 310266 max 310266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310266 Ave neighs/atom = 77.566500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13837.557 -13837.557 -13996.144 -13996.144 306.79565 306.79565 48188.525 48188.525 -18.386881 -18.386881 5000 -13830.533 -13830.533 -13993.043 -13993.043 314.38603 314.38603 48200.192 48200.192 -5.6072686 -5.6072686 Loop time of 86.9172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.144 hours/ns, 11.505 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.651 | 86.651 | 86.651 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038734 | 0.038734 | 0.038734 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.20898 | 0.20898 | 0.20898 | 0.0 | 0.24 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310292.0 ave 310292 max 310292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310292 Ave neighs/atom = 77.573000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 320.044287644506, Press = 397.923554201026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13830.533 -13830.533 -13993.043 -13993.043 314.38603 314.38603 48200.192 48200.192 -5.6072686 -5.6072686 6000 -13833.719 -13833.719 -13996.238 -13996.238 314.40366 314.40366 48195.633 48195.633 -137.96229 -137.96229 Loop time of 87.8699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.408 hours/ns, 11.380 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.627 | 87.627 | 87.627 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038365 | 0.038365 | 0.038365 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 0.21 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310128.0 ave 310128 max 310128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310128 Ave neighs/atom = 77.532000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.992433469122, Press = -39.2356440336338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13833.719 -13833.719 -13996.238 -13996.238 314.40366 314.40366 48195.633 48195.633 -137.96229 -137.96229 7000 -13834.238 -13834.238 -13997.332 -13997.332 315.5156 315.5156 48147.882 48147.882 1219.3259 1219.3259 Loop time of 84.6582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.516 hours/ns, 11.812 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.414 | 84.414 | 84.414 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055075 | 0.055075 | 0.055075 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.17134 | 0.17134 | 0.17134 | 0.0 | 0.20 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310414.0 ave 310414 max 310414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310414 Ave neighs/atom = 77.603500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.434798679621, Press = 32.819851137406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13834.238 -13834.238 -13997.332 -13997.332 315.5156 315.5156 48147.882 48147.882 1219.3259 1219.3259 8000 -13827.228 -13827.228 -13990.742 -13990.742 316.3286 316.3286 48291.112 48291.112 -2166.7915 -2166.7915 Loop time of 88.2384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.511 hours/ns, 11.333 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.993 | 87.993 | 87.993 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038166 | 0.038166 | 0.038166 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18848 | 0.18848 | 0.18848 | 0.0 | 0.21 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310508.0 ave 310508 max 310508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310508 Ave neighs/atom = 77.627000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.309926392552, Press = 2.07051404133473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13827.228 -13827.228 -13990.742 -13990.742 316.3286 316.3286 48291.112 48291.112 -2166.7915 -2166.7915 9000 -13834.395 -13834.395 -13997.388 -13997.388 315.31919 315.31919 48161.911 48161.911 812.39344 812.39344 Loop time of 90.7265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.202 hours/ns, 11.022 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.488 | 90.488 | 90.488 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038196 | 0.038196 | 0.038196 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.20 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310096.0 ave 310096 max 310096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310096 Ave neighs/atom = 77.524000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.653561769653, Press = -5.65758672050362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13834.395 -13834.395 -13997.388 -13997.388 315.31919 315.31919 48161.911 48161.911 812.39344 812.39344 10000 -13826.69 -13826.69 -13993.455 -13993.455 322.61782 322.61782 48202.547 48202.547 213.25895 213.25895 Loop time of 90.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.071 hours/ns, 11.080 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.923 | 89.923 | 89.923 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.23587 | 0.23587 | 0.23587 | 0.0 | 0.26 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310420.0 ave 310420 max 310420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310420 Ave neighs/atom = 77.605000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.759068970282, Press = 12.3255016416531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13826.69 -13826.69 -13993.455 -13993.455 322.61782 322.61782 48202.547 48202.547 213.25895 213.25895 11000 -13833.464 -13833.464 -13994.358 -13994.358 311.26012 311.26012 48226.43 48226.43 -829.51764 -829.51764 Loop time of 87.4975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.305 hours/ns, 11.429 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.258 | 87.258 | 87.258 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.21 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310294.0 ave 310294 max 310294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310294 Ave neighs/atom = 77.573500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.676468817941, Press = 2.08201373673724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13833.464 -13833.464 -13994.358 -13994.358 311.26012 311.26012 48226.43 48226.43 -829.51764 -829.51764 12000 -13834.642 -13834.642 -13996.474 -13996.474 313.07473 313.07473 48168.543 48168.543 626.26021 626.26021 Loop time of 89.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.788 hours/ns, 11.206 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.95 | 88.95 | 88.95 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088371 | 0.088371 | 0.088371 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.18 Other | | 0.03679 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310310.0 ave 310310 max 310310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310310 Ave neighs/atom = 77.577500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.666841851141, Press = 0.971996327676848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13834.642 -13834.642 -13996.474 -13996.474 313.07473 313.07473 48168.543 48168.543 626.26021 626.26021 13000 -13831.201 -13831.201 -13993.46 -13993.46 313.90011 313.90011 48213.538 48213.538 -322.21989 -322.21989 Loop time of 89.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.992 hours/ns, 11.115 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.75 | 89.75 | 89.75 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038283 | 0.038283 | 0.038283 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1626 | 0.1626 | 0.1626 | 0.0 | 0.18 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310352.0 ave 310352 max 310352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310352 Ave neighs/atom = 77.588000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.652141947558, Press = 6.00747103018185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13831.201 -13831.201 -13993.46 -13993.46 313.90011 313.90011 48213.538 48213.538 -322.21989 -322.21989 14000 -13833.901 -13833.901 -13995.698 -13995.698 313.009 313.009 48238.586 48238.586 -1332.9765 -1332.9765 Loop time of 87.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.306 hours/ns, 11.428 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.243 | 87.243 | 87.243 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038242 | 0.038242 | 0.038242 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.20144 | 0.20144 | 0.20144 | 0.0 | 0.23 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310212.0 ave 310212 max 310212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310212 Ave neighs/atom = 77.553000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.449698358313, Press = -3.7373336217545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13833.901 -13833.901 -13995.698 -13995.698 313.009 313.009 48238.586 48238.586 -1332.9765 -1332.9765 15000 -13837.447 -13837.447 -13999.32 -13999.32 313.15332 313.15332 48095.942 48095.942 2386.1849 2386.1849 Loop time of 87.3918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.275 hours/ns, 11.443 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.156 | 87.156 | 87.156 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 0.04 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.18002 | 0.18002 | 0.18002 | 0.0 | 0.21 Other | | 0.01803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310264.0 ave 310264 max 310264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310264 Ave neighs/atom = 77.566000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.325975920844, Press = 4.71281175340659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13837.447 -13837.447 -13999.32 -13999.32 313.15332 313.15332 48095.942 48095.942 2386.1849 2386.1849 16000 -13833.317 -13833.317 -13993.749 -13993.749 310.36524 310.36524 48207.436 48207.436 -254.37713 -254.37713 Loop time of 90.4835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.134 hours/ns, 11.052 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.234 | 90.234 | 90.234 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038056 | 0.038056 | 0.038056 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.19269 | 0.19269 | 0.19269 | 0.0 | 0.21 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310518.0 ave 310518 max 310518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310518 Ave neighs/atom = 77.629500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235265240173, Press = 2.71489804012286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13833.317 -13833.317 -13993.749 -13993.749 310.36524 310.36524 48207.436 48207.436 -254.37713 -254.37713 17000 -13833.299 -13833.299 -13995.002 -13995.002 312.82574 312.82574 48186.618 48186.618 134.94039 134.94039 Loop time of 88.3994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.555 hours/ns, 11.312 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.182 | 88.182 | 88.182 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.18 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310294.0 ave 310294 max 310294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310294 Ave neighs/atom = 77.573500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246397747781, Press = -1.58777363252889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13833.299 -13833.299 -13995.002 -13995.002 312.82574 312.82574 48186.618 48186.618 134.94039 134.94039 18000 -13838.386 -13838.386 -14001.814 -14001.814 316.16201 316.16201 48132.376 48132.376 1091.4608 1091.4608 Loop time of 90.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.247 hours/ns, 11.003 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.62 | 90.62 | 90.62 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041077 | 0.041077 | 0.041077 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20808 | 0.20808 | 0.20808 | 0.0 | 0.23 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310332.0 ave 310332 max 310332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310332 Ave neighs/atom = 77.583000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188756499289, Press = 3.566976297588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13838.386 -13838.386 -14001.814 -14001.814 316.16201 316.16201 48132.376 48132.376 1091.4608 1091.4608 19000 -13832.202 -13832.202 -13995.572 -13995.572 316.05122 316.05122 48261.184 48261.184 -1925.6015 -1925.6015 Loop time of 92.5075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.697 hours/ns, 10.810 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.186 | 92.186 | 92.186 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097838 | 0.097838 | 0.097838 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20526 | 0.20526 | 0.20526 | 0.0 | 0.22 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572.0 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.069377785921, Press = 1.7773073403315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13832.202 -13832.202 -13995.572 -13995.572 316.05122 316.05122 48261.184 48261.184 -1925.6015 -1925.6015 20000 -13837.342 -13837.342 -13998.756 -13998.756 312.26553 312.26553 48155.646 48155.646 766.75208 766.75208 Loop time of 89.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.811 hours/ns, 11.196 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.035 | 89.035 | 89.035 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044377 | 0.044377 | 0.044377 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.22194 | 0.22194 | 0.22194 | 0.0 | 0.25 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310252.0 ave 310252 max 310252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310252 Ave neighs/atom = 77.563000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.020583570401, Press = -0.954968342523407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13837.342 -13837.342 -13998.756 -13998.756 312.26553 312.26553 48155.646 48155.646 766.75208 766.75208 21000 -13833.736 -13833.736 -13997.271 -13997.271 316.36808 316.36808 48165.189 48165.189 661.99027 661.99027 Loop time of 88.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.531 hours/ns, 11.323 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.055 | 88.055 | 88.055 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058417 | 0.058417 | 0.058417 | 0.0 | 0.07 Output | 5.68e-05 | 5.68e-05 | 5.68e-05 | 0.0 | 0.00 Modify | 0.18149 | 0.18149 | 0.18149 | 0.0 | 0.21 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310392.0 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.126889671941, Press = 2.87768419248726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13833.736 -13833.736 -13997.271 -13997.271 316.36808 316.36808 48165.189 48165.189 661.99027 661.99027 22000 -13836.82 -13836.82 -13997.232 -13997.232 310.32798 310.32798 48224.428 48224.428 -1107.965 -1107.965 Loop time of 88.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.480 hours/ns, 11.347 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.821 | 87.821 | 87.821 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058348 | 0.058348 | 0.058348 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.23086 | 0.23086 | 0.23086 | 0.0 | 0.26 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310432.0 ave 310432 max 310432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310432 Ave neighs/atom = 77.608000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.185805806255, Press = 0.378354418937865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.82 -13836.82 -13997.232 -13997.232 310.32798 310.32798 48224.428 48224.428 -1107.965 -1107.965 23000 -13831.824 -13831.824 -13993.902 -13993.902 313.55086 313.55086 48145.144 48145.144 1638.2156 1638.2156 Loop time of 90.3194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.089 hours/ns, 11.072 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.006 | 90.006 | 90.006 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038615 | 0.038615 | 0.038615 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2362 | 0.2362 | 0.2362 | 0.0 | 0.26 Other | | 0.03827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310246.0 ave 310246 max 310246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310246 Ave neighs/atom = 77.561500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.141860194558, Press = -0.961801617677602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13831.824 -13831.824 -13993.902 -13993.902 313.55086 313.55086 48145.144 48145.144 1638.2156 1638.2156 24000 -13838.446 -13838.446 -13997.53 -13997.53 307.75906 307.75906 48187.292 48187.292 -120.38692 -120.38692 Loop time of 92.1781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.605 hours/ns, 10.849 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.884 | 91.884 | 91.884 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078545 | 0.078545 | 0.078545 | 0.0 | 0.09 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.19705 | 0.19705 | 0.19705 | 0.0 | 0.21 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310280.0 ave 310280 max 310280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310280 Ave neighs/atom = 77.570000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034219931499, Press = 4.28150267599762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13838.446 -13838.446 -13997.53 -13997.53 307.75906 307.75906 48187.292 48187.292 -120.38692 -120.38692 25000 -13832.258 -13832.258 -13993.633 -13993.633 312.19167 312.19167 48243.801 48243.801 -1303.4144 -1303.4144 Loop time of 90.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.202 hours/ns, 11.022 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.481 | 90.481 | 90.481 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039859 | 0.039859 | 0.039859 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18631 | 0.18631 | 0.18631 | 0.0 | 0.21 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310304.0 ave 310304 max 310304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310304 Ave neighs/atom = 77.576000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.998969061427, Press = -1.38500042648138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13832.258 -13832.258 -13993.633 -13993.633 312.19167 312.19167 48243.801 48243.801 -1303.4144 -1303.4144 26000 -13837.436 -13837.436 -13997.263 -13997.263 309.19617 309.19617 48170.881 48170.881 418.02443 418.02443 Loop time of 87.8959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.416 hours/ns, 11.377 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.655 | 87.655 | 87.655 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039067 | 0.039067 | 0.039067 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.21 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310158.0 ave 310158 max 310158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310158 Ave neighs/atom = 77.539500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913355405088, Press = 0.79871216037157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13837.436 -13837.436 -13997.263 -13997.263 309.19617 309.19617 48170.881 48170.881 418.02443 418.02443 27000 -13833.481 -13833.481 -13994.401 -13994.401 311.31137 311.31137 48205.656 48205.656 -256.25485 -256.25485 Loop time of 88.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.657 hours/ns, 11.265 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.542 | 88.542 | 88.542 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038246 | 0.038246 | 0.038246 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.19 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310392.0 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896219736971, Press = 2.04483275787674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13833.481 -13833.481 -13994.401 -13994.401 311.31137 311.31137 48205.656 48205.656 -256.25485 -256.25485 28000 -13830.417 -13830.417 -13993.65 -13993.65 315.78601 315.78601 48190.999 48190.999 285.09404 285.09404 Loop time of 85.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.611 hours/ns, 11.765 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.743 | 84.743 | 84.743 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037751 | 0.037751 | 0.037751 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.20056 | 0.20056 | 0.20056 | 0.0 | 0.24 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310140.0 ave 310140 max 310140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310140 Ave neighs/atom = 77.535000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84895649348, Press = -0.421973039808167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13830.417 -13830.417 -13993.65 -13993.65 315.78601 315.78601 48190.999 48190.999 285.09404 285.09404 29000 -13834.721 -13834.721 -13996.306 -13996.306 312.59877 312.59877 48183.031 48183.031 160.78515 160.78515 Loop time of 86.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.129 hours/ns, 11.512 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.603 | 86.603 | 86.603 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.20439 | 0.20439 | 0.20439 | 0.0 | 0.24 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310232.0 ave 310232 max 310232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310232 Ave neighs/atom = 77.558000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929573361178, Press = 2.58527116175029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13834.721 -13834.721 -13996.306 -13996.306 312.59877 312.59877 48183.031 48183.031 160.78515 160.78515 30000 -13837.323 -13837.323 -13995.742 -13995.742 306.4734 306.4734 48272.705 48272.705 -2393.9892 -2393.9892 Loop time of 87.5499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.319 hours/ns, 11.422 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.268 | 87.268 | 87.268 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058269 | 0.058269 | 0.058269 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.20478 | 0.20478 | 0.20478 | 0.0 | 0.23 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969807221185, Press = -1.16812484751972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13837.323 -13837.323 -13995.742 -13995.742 306.4734 306.4734 48272.705 48272.705 -2393.9892 -2393.9892 31000 -13829.379 -13829.379 -13994.82 -13994.82 320.05649 320.05649 48125.753 48125.753 2126.0855 2126.0855 Loop time of 92.3401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.650 hours/ns, 10.830 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.099 | 92.099 | 92.099 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.18 Other | | 0.03846 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310248.0 ave 310248 max 310248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310248 Ave neighs/atom = 77.562000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48193.7879325747 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0