# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917371571063995*${_u_distance} variable latticeconst_converted equal 3.917371571063995*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737157106399 Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.200756225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.200756225/(1*1*${_u_distance}) variable V0_metal equal 60115.200756225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.200756225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.200756225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -22918.129 -22918.129 -23080 -23080 313.15 313.15 60115.201 60115.201 2876.0657 2876.0657 1000 -22748.002 -22748.002 -22919.059 -22919.059 330.92187 330.92187 60739.134 60739.134 -2735.3144 -2735.3144 Loop time of 62.7214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.423 hours/ns, 15.944 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.334 | 62.334 | 62.334 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077775 | 0.077775 | 0.077775 | 0.0 | 0.12 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.29131 | 0.29131 | 0.29131 | 0.0 | 0.46 Other | | 0.01863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22748.002 -22748.002 -22919.059 -22919.059 330.92187 330.92187 60739.134 60739.134 -2735.3144 -2735.3144 2000 -22756.51 -22756.51 -22923.269 -22923.269 322.60775 322.60775 60686.67 60686.67 -1067.3126 -1067.3126 Loop time of 66.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.452 hours/ns, 15.054 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.113 | 66.113 | 66.113 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078025 | 0.078025 | 0.078025 | 0.0 | 0.12 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.20611 | 0.20611 | 0.20611 | 0.0 | 0.31 Other | | 0.02832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22756.51 -22756.51 -22923.269 -22923.269 322.60775 322.60775 60686.67 60686.67 -1067.3126 -1067.3126 3000 -22758.464 -22758.464 -22923.823 -22923.823 319.89695 319.89695 60691.549 60691.549 -1433.6629 -1433.6629 Loop time of 75.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.885 hours/ns, 13.300 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.78 | 74.78 | 74.78 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.13 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.2881 | 0.2881 | 0.2881 | 0.0 | 0.38 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22758.464 -22758.464 -22923.823 -22923.823 319.89695 319.89695 60691.549 60691.549 -1433.6629 -1433.6629 4000 -22753.324 -22753.324 -22920.512 -22920.512 323.43652 323.43652 60628.318 60628.318 2311.0212 2311.0212 Loop time of 66.8178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.561 hours/ns, 14.966 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.458 | 66.458 | 66.458 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 0.09 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.26349 | 0.26349 | 0.26349 | 0.0 | 0.39 Other | | 0.03855 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22753.324 -22753.324 -22920.512 -22920.512 323.43652 323.43652 60628.318 60628.318 2311.0212 2311.0212 5000 -22758.552 -22758.552 -22917.089 -22917.089 306.70073 306.70073 60714.536 60714.536 -1675.9861 -1675.9861 Loop time of 64.8853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.024 hours/ns, 15.412 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.609 | 64.609 | 64.609 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037621 | 0.037621 | 0.037621 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.21946 | 0.21946 | 0.21946 | 0.0 | 0.34 Other | | 0.01873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.11330578817, Press = 504.948448315807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22758.552 -22758.552 -22917.089 -22917.089 306.70073 306.70073 60714.536 60714.536 -1675.9861 -1675.9861 6000 -22757.807 -22757.807 -22921.574 -22921.574 316.81813 316.81813 60618.93 60618.93 2344.1858 2344.1858 Loop time of 66.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.570 hours/ns, 14.958 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.493 | 66.493 | 66.493 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058049 | 0.058049 | 0.058049 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.28215 | 0.28215 | 0.28215 | 0.0 | 0.42 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311930.0 ave 311930 max 311930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311930 Ave neighs/atom = 77.982500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.585576361304, Press = 42.2740505625988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22757.807 -22757.807 -22921.574 -22921.574 316.81813 316.81813 60618.93 60618.93 2344.1858 2344.1858 7000 -22754.957 -22754.957 -22917.17 -22917.17 313.8125 313.8125 60693.822 60693.822 -615.57647 -615.57647 Loop time of 60.3999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.778 hours/ns, 16.556 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.037 | 60.037 | 60.037 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095699 | 0.095699 | 0.095699 | 0.0 | 0.16 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22198 | 0.22198 | 0.22198 | 0.0 | 0.37 Other | | 0.04522 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.98710590259, Press = 10.0552510302408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22754.957 -22754.957 -22917.17 -22917.17 313.8125 313.8125 60693.822 60693.822 -615.57647 -615.57647 8000 -22757.677 -22757.677 -22919.102 -22919.102 312.28789 312.28789 60670.182 60670.182 333.63706 333.63706 Loop time of 67.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.886 hours/ns, 14.708 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.612 | 67.612 | 67.612 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052923 | 0.052923 | 0.052923 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.29232 | 0.29232 | 0.29232 | 0.0 | 0.43 Other | | 0.03383 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.311443685434, Press = 9.16111654048064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22757.677 -22757.677 -22919.102 -22919.102 312.28789 312.28789 60670.182 60670.182 333.63706 333.63706 9000 -22757.264 -22757.264 -22920.489 -22920.489 315.76861 315.76861 60654.296 60654.296 802.70713 802.70713 Loop time of 63.0285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.508 hours/ns, 15.866 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.7 | 62.7 | 62.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037716 | 0.037716 | 0.037716 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.27191 | 0.27191 | 0.27191 | 0.0 | 0.43 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.150126664386, Press = 13.7274084009316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22757.264 -22757.264 -22920.489 -22920.489 315.76861 315.76861 60654.296 60654.296 802.70713 802.70713 10000 -22760.123 -22760.123 -22919.311 -22919.311 307.96035 307.96035 60659.84 60659.84 654.19953 654.19953 Loop time of 64.1581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.822 hours/ns, 15.586 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.779 | 63.779 | 63.779 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099691 | 0.099691 | 0.099691 | 0.0 | 0.16 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24041 | 0.24041 | 0.24041 | 0.0 | 0.37 Other | | 0.03862 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.074919233606, Press = 0.317876374814066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22760.123 -22760.123 -22919.311 -22919.311 307.96035 307.96035 60659.84 60659.84 654.19953 654.19953 11000 -22761.686 -22761.686 -22921.095 -22921.095 308.38699 308.38699 60709.435 60709.435 -1823.4414 -1823.4414 Loop time of 67.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.713 hours/ns, 14.844 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.984 | 66.984 | 66.984 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057951 | 0.057951 | 0.057951 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.3043 | 0.3043 | 0.3043 | 0.0 | 0.45 Other | | 0.0189 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.730091637322, Press = 2.3322551658709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22761.686 -22761.686 -22921.095 -22921.095 308.38699 308.38699 60709.435 60709.435 -1823.4414 -1823.4414 12000 -22756.204 -22756.204 -22918.314 -22918.314 313.61414 313.61414 60680.399 60680.399 -42.146906 -42.146906 Loop time of 68.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.984 hours/ns, 14.632 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.031 | 68.031 | 68.031 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044466 | 0.044466 | 0.044466 | 0.0 | 0.07 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.24731 | 0.24731 | 0.24731 | 0.0 | 0.36 Other | | 0.01996 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.686369171836, Press = 5.81898115185317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22756.204 -22756.204 -22918.314 -22918.314 313.61414 313.61414 60680.399 60680.399 -42.146906 -42.146906 13000 -22755.554 -22755.554 -22920.522 -22920.522 319.14146 319.14146 60682.739 60682.739 -423.84341 -423.84341 Loop time of 66.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.451 hours/ns, 15.055 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.104 | 66.104 | 66.104 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077903 | 0.077903 | 0.077903 | 0.0 | 0.12 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.20231 | 0.20231 | 0.20231 | 0.0 | 0.30 Other | | 0.03878 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.543818595608, Press = 7.32229739522668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22755.554 -22755.554 -22920.522 -22920.522 319.14146 319.14146 60682.739 60682.739 -423.84341 -423.84341 14000 -22758.121 -22758.121 -22922.429 -22922.429 317.86664 317.86664 60657.097 60657.097 429.36087 429.36087 Loop time of 63.4506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.164 | 63.164 | 63.164 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057692 | 0.057692 | 0.057692 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1924 | 0.1924 | 0.1924 | 0.0 | 0.30 Other | | 0.03623 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.818138369077, Press = 3.153349736372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22758.121 -22758.121 -22922.429 -22922.429 317.86664 317.86664 60657.097 60657.097 429.36087 429.36087 15000 -22753.461 -22753.461 -22915.001 -22915.001 312.51115 312.51115 60685.74 60685.74 151.29489 151.29489 Loop time of 64.676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.966 hours/ns, 15.462 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.365 | 64.365 | 64.365 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077875 | 0.077875 | 0.077875 | 0.0 | 0.12 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.21356 | 0.21356 | 0.21356 | 0.0 | 0.33 Other | | 0.01961 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887128343437, Press = 2.49739365927787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22753.461 -22753.461 -22915.001 -22915.001 312.51115 312.51115 60685.74 60685.74 151.29489 151.29489 16000 -22756.839 -22756.839 -22916.813 -22916.813 309.47983 309.47983 60665.605 60665.605 758.71878 758.71878 Loop time of 63.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.687 hours/ns, 15.705 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.346 | 63.346 | 63.346 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25096 | 0.25096 | 0.25096 | 0.0 | 0.39 Other | | 0.03913 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.045730071506, Press = 2.69148464085228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22756.839 -22756.839 -22916.813 -22916.813 309.47983 309.47983 60665.605 60665.605 758.71878 758.71878 17000 -22760.212 -22760.212 -22919.58 -22919.58 308.30753 308.30753 60648.111 60648.111 1152.5014 1152.5014 Loop time of 60.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.935 hours/ns, 16.402 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.687 | 60.687 | 60.687 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.22448 | 0.22448 | 0.22448 | 0.0 | 0.37 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927979868397, Press = 4.33471688477092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22760.212 -22760.212 -22919.58 -22919.58 308.30753 308.30753 60648.111 60648.111 1152.5014 1152.5014 18000 -22756.336 -22756.336 -22917.07 -22917.07 310.95065 310.95065 60650.273 60650.273 1450.4466 1450.4466 Loop time of 63.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.496 | 63.496 | 63.496 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.06 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.18134 | 0.18134 | 0.18134 | 0.0 | 0.28 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918891513352, Press = 0.995081636045903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22756.336 -22756.336 -22917.07 -22917.07 310.95065 310.95065 60650.273 60650.273 1450.4466 1450.4466 19000 -22758.597 -22758.597 -22920.209 -22920.209 312.64907 312.64907 60747.275 60747.275 -3430.9515 -3430.9515 Loop time of 51.8274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.396 hours/ns, 19.295 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.549 | 51.549 | 51.549 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057569 | 0.057569 | 0.057569 | 0.0 | 0.11 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20246 | 0.20246 | 0.20246 | 0.0 | 0.39 Other | | 0.01854 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.950141399765, Press = 2.74130263279405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22758.597 -22758.597 -22920.209 -22920.209 312.64907 312.64907 60747.275 60747.275 -3430.9515 -3430.9515 20000 -22765.301 -22765.301 -22923.638 -22923.638 306.31328 306.31328 60626.271 60626.271 1745.7404 1745.7404 Loop time of 52.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.475 hours/ns, 19.190 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.842 | 51.842 | 51.842 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037751 | 0.037751 | 0.037751 | 0.0 | 0.07 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.19246 | 0.19246 | 0.19246 | 0.0 | 0.37 Other | | 0.03873 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311936.0 ave 311936 max 311936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311936 Ave neighs/atom = 77.984000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.782116783746, Press = 1.7577981081738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22765.301 -22765.301 -22923.638 -22923.638 306.31328 306.31328 60626.271 60626.271 1745.7404 1745.7404 21000 -22756.405 -22756.405 -22919.553 -22919.553 315.62004 315.62004 60634.617 60634.617 1890.4029 1890.4029 Loop time of 53.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.952 hours/ns, 18.578 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.579 | 53.579 | 53.579 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037898 | 0.037898 | 0.037898 | 0.0 | 0.07 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.30 Other | | 0.04867 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.763812264018, Press = 3.25666142681959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22756.405 -22756.405 -22919.553 -22919.553 315.62004 315.62004 60634.617 60634.617 1890.4029 1890.4029 22000 -22756.523 -22756.523 -22918.277 -22918.277 312.92351 312.92351 60630.192 60630.192 2317.4 2317.4 Loop time of 53.433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.843 hours/ns, 18.715 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.152 | 53.152 | 53.152 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057991 | 0.057991 | 0.057991 | 0.0 | 0.11 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20379 | 0.20379 | 0.20379 | 0.0 | 0.38 Other | | 0.01894 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.729313453328, Press = 2.54927803992896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22756.523 -22756.523 -22918.277 -22918.277 312.92351 312.92351 60630.192 60630.192 2317.4 2317.4 23000 -22756.209 -22756.209 -22918.126 -22918.126 313.24005 313.24005 60694.391 60694.391 -670.60639 -670.60639 Loop time of 49.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.773 hours/ns, 20.168 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.34 | 49.34 | 49.34 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037614 | 0.037614 | 0.037614 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18614 | 0.18614 | 0.18614 | 0.0 | 0.38 Other | | 0.01908 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.687285929174, Press = 1.34124575699154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22756.209 -22756.209 -22918.126 -22918.126 313.24005 313.24005 60694.391 60694.391 -670.60639 -670.60639 24000 -22757.582 -22757.582 -22919.433 -22919.433 313.11157 313.11157 60711.636 60711.636 -1750.5979 -1750.5979 Loop time of 49.011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.614 hours/ns, 20.404 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.715 | 48.715 | 48.715 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03822 | 0.03822 | 0.03822 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2081 | 0.2081 | 0.2081 | 0.0 | 0.42 Other | | 0.04919 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.701480039568, Press = 0.561756793930356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22757.582 -22757.582 -22919.433 -22919.433 313.11157 313.11157 60711.636 60711.636 -1750.5979 -1750.5979 25000 -22756.6 -22756.6 -22917.087 -22917.087 310.47303 310.47303 60632.861 60632.861 2284.3873 2284.3873 Loop time of 50.0717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.909 hours/ns, 19.971 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.831 | 49.831 | 49.831 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037936 | 0.037936 | 0.037936 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16357 | 0.16357 | 0.16357 | 0.0 | 0.33 Other | | 0.03884 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.818798404011, Press = 2.18651443708327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22756.6 -22756.6 -22917.087 -22917.087 310.47303 310.47303 60632.861 60632.861 2284.3873 2284.3873 26000 -22755.174 -22755.174 -22919.036 -22919.036 317.00289 317.00289 60691.859 60691.859 -588.00014 -588.00014 Loop time of 50.5464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.041 hours/ns, 19.784 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.288 | 50.288 | 50.288 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037634 | 0.037634 | 0.037634 | 0.0 | 0.07 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 0.40 Other | | 0.01864 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858004214896, Press = -0.594330227200568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22755.174 -22755.174 -22919.036 -22919.036 317.00289 317.00289 60691.859 60691.859 -588.00014 -588.00014 27000 -22758.118 -22758.118 -22921.765 -22921.765 316.58648 316.58648 60671.749 60671.749 -113.59679 -113.59679 Loop time of 47.4548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.182 hours/ns, 21.073 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.186 | 47.186 | 47.186 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038025 | 0.038025 | 0.038025 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.21196 | 0.21196 | 0.21196 | 0.0 | 0.45 Other | | 0.01864 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903598930057, Press = 2.78627604679801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22758.118 -22758.118 -22921.765 -22921.765 316.58648 316.58648 60671.749 60671.749 -113.59679 -113.59679 28000 -22751.307 -22751.307 -22915.279 -22915.279 317.21342 317.21342 60685.381 60685.381 25.86588 25.86588 Loop time of 49.7799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.828 hours/ns, 20.088 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.543 | 49.543 | 49.543 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037483 | 0.037483 | 0.037483 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18095 | 0.18095 | 0.18095 | 0.0 | 0.36 Other | | 0.01853 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.940606850002, Press = 1.46984902936456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22751.307 -22751.307 -22915.279 -22915.279 317.21342 317.21342 60685.381 60685.381 25.86588 25.86588 29000 -22757.986 -22757.986 -22917.373 -22917.373 308.34567 308.34567 60666.857 60666.857 551.00193 551.00193 Loop time of 48.3542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.432 hours/ns, 20.681 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.096 | 48.096 | 48.096 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037741 | 0.037741 | 0.037741 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20169 | 0.20169 | 0.20169 | 0.0 | 0.42 Other | | 0.01871 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.027080593514, Press = -0.362096968677224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22757.986 -22757.986 -22917.373 -22917.373 308.34567 308.34567 60666.857 60666.857 551.00193 551.00193 30000 -22754.997 -22754.997 -22916.407 -22916.407 312.25813 312.25813 60644.36 60644.36 1753.0236 1753.0236 Loop time of 45.2105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.558 hours/ns, 22.119 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.952 | 44.952 | 44.952 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037971 | 0.037971 | 0.037971 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.18205 | 0.18205 | 0.18205 | 0.0 | 0.40 Other | | 0.03883 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037662516149, Press = 3.06864308083408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22754.997 -22754.997 -22916.407 -22916.407 312.25813 312.25813 60644.36 60644.36 1753.0236 1753.0236 31000 -22761.267 -22761.267 -22921.668 -22921.668 310.30656 310.30656 60660.342 60660.342 332.91293 332.91293 Loop time of 43.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.129 hours/ns, 22.902 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.408 | 43.408 | 43.408 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057481 | 0.057481 | 0.057481 | 0.0 | 0.13 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.37 Other | | 0.03866 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926.0 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.981500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.009491485491, Press = 0.589934901246985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22761.267 -22761.267 -22921.668 -22921.668 310.30656 310.30656 60660.342 60660.342 332.91293 332.91293 32000 -22756.906 -22756.906 -22921.97 -22921.97 319.32719 319.32719 60701.848 60701.848 -1508.7872 -1508.7872 Loop time of 44.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.446 hours/ns, 22.319 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.566 | 44.566 | 44.566 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037554 | 0.037554 | 0.037554 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.41 Other | | 0.01865 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.937037939736, Press = 1.52533022074287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22756.906 -22756.906 -22921.97 -22921.97 319.32719 319.32719 60701.848 60701.848 -1508.7872 -1508.7872 33000 -22757.852 -22757.852 -22921.072 -22921.072 315.76052 315.76052 60642.231 60642.231 1372.4538 1372.4538 Loop time of 44.1954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.627 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.977 | 43.977 | 43.977 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037828 | 0.037828 | 0.037828 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.37 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.975802323476, Press = 0.353701987704284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22757.852 -22757.852 -22921.072 -22921.072 315.76052 315.76052 60642.231 60642.231 1372.4538 1372.4538 34000 -22753.764 -22753.764 -22916.598 -22916.598 315.01301 315.01301 60730.315 60730.315 -2170.3512 -2170.3512 Loop time of 45.0102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.503 hours/ns, 22.217 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.753 | 44.753 | 44.753 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18061 | 0.18061 | 0.18061 | 0.0 | 0.40 Other | | 0.03864 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311946.0 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.986500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.010865022367, Press = 2.05751339425671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22753.764 -22753.764 -22916.598 -22916.598 315.01301 315.01301 60730.315 60730.315 -2170.3512 -2170.3512 35000 -22753.666 -22753.666 -22918.425 -22918.425 318.73756 318.73756 60649.325 60649.325 1499.176 1499.176 Loop time of 45.8271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.730 hours/ns, 21.821 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.568 | 45.568 | 45.568 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037729 | 0.037729 | 0.037729 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.44 Other | | 0.01883 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.038405397787, Press = 2.31100228263266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22753.666 -22753.666 -22918.425 -22918.425 318.73756 318.73756 60649.325 60649.325 1499.176 1499.176 36000 -22756.755 -22756.755 -22916.888 -22916.888 309.78829 309.78829 60661.481 60661.481 964.35151 964.35151 Loop time of 45.7545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.710 hours/ns, 21.856 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.536 | 45.536 | 45.536 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038125 | 0.038125 | 0.038125 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.35 Other | | 0.01868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 60675.6998563904 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0