# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.080000007152559*${_u_distance} variable latticeconst_converted equal 4.080000007152559*1 lattice fcc ${latticeconst_converted} lattice fcc 4.08000000715256 Lattice spacing in x,y,z = 4.08 4.08 4.08 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000503778 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67917.3123571931 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3123571931/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3123571931/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3123571931/(1*1*${_u_distance}) variable V0_metal equal 67917.3123571931/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67917.3123571931*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67917.3123571931 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.018 ghost atom cutoff = 8.018 binsize = 4.009, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.018 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15109.144 -15109.144 -15240 -15240 253.15 253.15 67917.312 67917.312 2057.9298 2057.9298 1000 -14967.064 -14967.064 -15094.736 -15094.736 246.99138 246.99138 68846.558 68846.558 -2101.8871 -2101.8871 Loop time of 17.8571 on 1 procs for 1000 steps with 4000 atoms Performance: 4.838 ns/day, 4.960 hours/ns, 56.000 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.488 | 17.488 | 17.488 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080483 | 0.080483 | 0.080483 | 0.0 | 0.45 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23915 | 0.23915 | 0.23915 | 0.0 | 1.34 Other | | 0.04991 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14967.064 -14967.064 -15094.736 -15094.736 246.99138 246.99138 68846.558 68846.558 -2101.8871 -2101.8871 2000 -14977.375 -14977.375 -15111.71 -15111.71 259.87877 259.87877 68686.52 68686.52 -273.65502 -273.65502 Loop time of 22.3576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.864 ns/day, 6.210 hours/ns, 44.728 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.45 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.40311 | 0.40311 | 0.40311 | 0.0 | 1.80 Other | | 0.06022 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537504 ave 537504 max 537504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537504 Ave neighs/atom = 134.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14977.375 -14977.375 -15111.71 -15111.71 259.87877 259.87877 68686.52 68686.52 -273.65502 -273.65502 3000 -14977.852 -14977.852 -15105.664 -15105.664 247.26078 247.26078 68690.394 68690.394 335.71605 335.71605 Loop time of 21.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.210 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.342 | 21.342 | 21.342 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039953 | 0.039953 | 0.039953 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23873 | 0.23873 | 0.23873 | 0.0 | 1.10 Other | | 0.01993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537652 ave 537652 max 537652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537652 Ave neighs/atom = 134.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14977.852 -14977.852 -15105.664 -15105.664 247.26078 247.26078 68690.394 68690.394 335.71605 335.71605 4000 -14979.315 -14979.315 -15110.448 -15110.448 253.68517 253.68517 68664.339 68664.339 437.18273 437.18273 Loop time of 22.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.901 ns/day, 6.152 hours/ns, 45.149 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.787 | 21.787 | 21.787 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081021 | 0.081021 | 0.081021 | 0.0 | 0.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24 | 0.24 | 0.24 | 0.0 | 1.08 Other | | 0.04028 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537682 ave 537682 max 537682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537682 Ave neighs/atom = 134.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14979.315 -14979.315 -15110.448 -15110.448 253.68517 253.68517 68664.339 68664.339 437.18273 437.18273 5000 -14975.46 -14975.46 -15108.669 -15108.669 257.7032 257.7032 68738.543 68738.543 -1183.9813 -1183.9813 Loop time of 21.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.929 ns/day, 6.109 hours/ns, 45.471 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.641 | 21.641 | 21.641 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08063 | 0.08063 | 0.08063 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25023 | 0.25023 | 0.25023 | 0.0 | 1.14 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5911 ave 5911 max 5911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537722 ave 537722 max 537722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537722 Ave neighs/atom = 134.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.649426009798, Press = 206.030433428534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14975.46 -14975.46 -15108.669 -15108.669 257.7032 257.7032 68738.543 68738.543 -1183.9813 -1183.9813 6000 -14976.645 -14976.645 -15109.054 -15109.054 256.1528 256.1528 68719.389 68719.389 -748.47534 -748.47534 Loop time of 21.6701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.147 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.144 | 21.144 | 21.144 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37487 | 0.37487 | 0.37487 | 0.0 | 1.73 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537482 ave 537482 max 537482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537482 Ave neighs/atom = 134.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.071838692795, Press = -16.9017553539288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14976.645 -14976.645 -15109.054 -15109.054 256.1528 256.1528 68719.389 68719.389 -748.47534 -748.47534 7000 -14976.323 -14976.323 -15107.014 -15107.014 252.83108 252.83108 68655.339 68655.339 1128.0765 1128.0765 Loop time of 18.4173 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.297 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.032 | 18.032 | 18.032 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28502 | 0.28502 | 0.28502 | 0.0 | 1.55 Other | | 0.04002 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908 ave 5908 max 5908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537612 ave 537612 max 537612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537612 Ave neighs/atom = 134.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.362547914839, Press = 3.04857965780916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14976.323 -14976.323 -15107.014 -15107.014 252.83108 252.83108 68655.339 68655.339 1128.0765 1128.0765 8000 -14977.111 -14977.111 -15108.329 -15108.329 253.85165 253.85165 68656.25 68656.25 944.06194 944.06194 Loop time of 18.1464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.107 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.83 | 17.83 | 17.83 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060583 | 0.060583 | 0.060583 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20537 | 0.20537 | 0.20537 | 0.0 | 1.13 Other | | 0.05008 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537724 ave 537724 max 537724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537724 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980838585173, Press = 5.16237623214699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14977.111 -14977.111 -15108.329 -15108.329 253.85165 253.85165 68656.25 68656.25 944.06194 944.06194 9000 -14979.513 -14979.513 -15107.613 -15107.613 247.81788 247.81788 68695.261 68695.261 -61.96123 -61.96123 Loop time of 19.4356 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.452 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.002 | 19.002 | 19.002 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099065 | 0.099065 | 0.099065 | 0.0 | 0.51 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31462 | 0.31462 | 0.31462 | 0.0 | 1.62 Other | | 0.02006 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537768 ave 537768 max 537768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537768 Ave neighs/atom = 134.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958258674279, Press = 8.63858203989005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14979.513 -14979.513 -15107.613 -15107.613 247.81788 247.81788 68695.261 68695.261 -61.96123 -61.96123 10000 -14981.548 -14981.548 -15110.305 -15110.305 249.08922 249.08922 68724.242 68724.242 -1164.5049 -1164.5049 Loop time of 19.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.003 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.634 | 19.634 | 19.634 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040684 | 0.040684 | 0.040684 | 0.0 | 0.20 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.30408 | 0.30408 | 0.30408 | 0.0 | 1.52 Other | | 0.01981 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537656 ave 537656 max 537656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537656 Ave neighs/atom = 134.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.94646070095, Press = 5.59537780818614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14981.548 -14981.548 -15110.305 -15110.305 249.08922 249.08922 68724.242 68724.242 -1164.5049 -1164.5049 11000 -14973.547 -14973.547 -15105.907 -15105.907 256.05754 256.05754 68697.632 68697.632 182.18881 182.18881 Loop time of 18.0319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.792 ns/day, 5.009 hours/ns, 55.457 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.649 | 17.649 | 17.649 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059718 | 0.059718 | 0.059718 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2631 | 0.2631 | 0.2631 | 0.0 | 1.46 Other | | 0.06039 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5885 ave 5885 max 5885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537492 ave 537492 max 537492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537492 Ave neighs/atom = 134.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923575139805, Press = -1.5426518946348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14973.547 -14973.547 -15105.907 -15105.907 256.05754 256.05754 68697.632 68697.632 182.18881 182.18881 12000 -14978.425 -14978.425 -15107.945 -15107.945 250.5658 250.5658 68629.962 68629.962 1665.2714 1665.2714 Loop time of 17.0602 on 1 procs for 1000 steps with 4000 atoms Performance: 5.064 ns/day, 4.739 hours/ns, 58.616 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.753 | 16.753 | 16.753 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082122 | 0.082122 | 0.082122 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20438 | 0.20438 | 0.20438 | 0.0 | 1.20 Other | | 0.02049 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537658 ave 537658 max 537658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537658 Ave neighs/atom = 134.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.109814154424, Press = 0.436263462247654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14978.425 -14978.425 -15107.945 -15107.945 250.5658 250.5658 68629.962 68629.962 1665.2714 1665.2714 13000 -14978.271 -14978.271 -15108.583 -15108.583 252.09727 252.09727 68691.759 68691.759 -5.5631442 -5.5631442 Loop time of 22.9236 on 1 procs for 1000 steps with 4000 atoms Performance: 3.769 ns/day, 6.368 hours/ns, 43.623 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.557 | 22.557 | 22.557 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041104 | 0.041104 | 0.041104 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2853 | 0.2853 | 0.2853 | 0.0 | 1.24 Other | | 0.03982 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537622 ave 537622 max 537622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537622 Ave neighs/atom = 134.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.212956612695, Press = 2.90290271350006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14978.271 -14978.271 -15108.583 -15108.583 252.09727 252.09727 68691.759 68691.759 -5.5631442 -5.5631442 14000 -14977.518 -14977.518 -15106.674 -15106.674 249.86236 249.86236 68723.565 68723.565 -603.94937 -603.94937 Loop time of 23.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.524 hours/ns, 42.575 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.881 | 22.881 | 22.881 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44632 | 0.44632 | 0.44632 | 0.0 | 1.90 Other | | 0.04014 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537526 ave 537526 max 537526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537526 Ave neighs/atom = 134.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.071481740722, Press = 1.93309315708092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14977.518 -14977.518 -15106.674 -15106.674 249.86236 249.86236 68723.565 68723.565 -603.94937 -603.94937 15000 -14977.936 -14977.936 -15108.739 -15108.739 253.04811 253.04811 68667.681 68667.681 558.87842 558.87842 Loop time of 23.3267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.704 ns/day, 6.480 hours/ns, 42.869 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.96 | 22.96 | 22.96 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28601 | 0.28601 | 0.28601 | 0.0 | 1.23 Other | | 0.03987 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5893 ave 5893 max 5893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537534 ave 537534 max 537534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537534 Ave neighs/atom = 134.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.042935545015, Press = 0.537917648647656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14977.936 -14977.936 -15108.739 -15108.739 253.04811 253.04811 68667.681 68667.681 558.87842 558.87842 16000 -14978.516 -14978.516 -15108.248 -15108.248 250.97518 250.97518 68687.19 68687.19 85.57351 85.57351 Loop time of 22.1527 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.141 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.769 | 21.769 | 21.769 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060425 | 0.060425 | 0.060425 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28347 | 0.28347 | 0.28347 | 0.0 | 1.28 Other | | 0.03985 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537596 ave 537596 max 537596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537596 Ave neighs/atom = 134.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954398820568, Press = 1.5802805825501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14978.516 -14978.516 -15108.248 -15108.248 250.97518 250.97518 68687.19 68687.19 85.57351 85.57351 17000 -14974.089 -14974.089 -15106.723 -15106.723 256.58865 256.58865 68735.691 68735.691 -891.40934 -891.40934 Loop time of 22.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 3.876 ns/day, 6.191 hours/ns, 44.865 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.804 | 21.804 | 21.804 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34466 | 0.34466 | 0.34466 | 0.0 | 1.55 Other | | 0.03987 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537630 ave 537630 max 537630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537630 Ave neighs/atom = 134.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080025455634, Press = 1.76721214111283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14974.089 -14974.089 -15106.723 -15106.723 256.58865 256.58865 68735.691 68735.691 -891.40934 -891.40934 18000 -14977.195 -14977.195 -15106.986 -15106.986 251.08941 251.08941 68777.689 68777.689 -2046.7122 -2046.7122 Loop time of 22.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.862 ns/day, 6.214 hours/ns, 44.699 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.906 | 21.906 | 21.906 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32525 | 0.32525 | 0.32525 | 0.0 | 1.45 Other | | 0.04029 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5911 ave 5911 max 5911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537612 ave 537612 max 537612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537612 Ave neighs/atom = 134.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158096913816, Press = -0.752360902203245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14977.195 -14977.195 -15106.986 -15106.986 251.08941 251.08941 68777.689 68777.689 -2046.7122 -2046.7122 19000 -14976.742 -14976.742 -15109.309 -15109.309 256.46048 256.46048 68662.218 68662.218 682.04238 682.04238 Loop time of 20.0494 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.569 hours/ns, 49.877 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060623 | 0.060623 | 0.060623 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22683 | 0.22683 | 0.22683 | 0.0 | 1.13 Other | | 0.0202 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537280 ave 537280 max 537280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537280 Ave neighs/atom = 134.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.099175964124, Press = -0.364440767737395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14976.742 -14976.742 -15109.309 -15109.309 256.46048 256.46048 68662.218 68662.218 682.04238 682.04238 20000 -14976.183 -14976.183 -15107.787 -15107.787 254.59714 254.59714 68658.029 68658.029 968.40483 968.40483 Loop time of 22.6856 on 1 procs for 1000 steps with 4000 atoms Performance: 3.809 ns/day, 6.302 hours/ns, 44.081 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.22 | 22.22 | 22.22 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34437 | 0.34437 | 0.34437 | 0.0 | 1.52 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5899 ave 5899 max 5899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537558 ave 537558 max 537558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537558 Ave neighs/atom = 134.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.08008790061, Press = 1.05353741198778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14976.183 -14976.183 -15107.787 -15107.787 254.59714 254.59714 68658.029 68658.029 968.40483 968.40483 21000 -14977.889 -14977.889 -15109.307 -15109.307 254.23609 254.23609 68691.506 68691.506 -116.53771 -116.53771 Loop time of 24.4478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.904 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.939 | 23.939 | 23.939 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38676 | 0.38676 | 0.38676 | 0.0 | 1.58 Other | | 0.02017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5927 ave 5927 max 5927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537724 ave 537724 max 537724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537724 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.030023277355, Press = 0.718548338455075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14977.889 -14977.889 -15109.307 -15109.307 254.23609 254.23609 68691.506 68691.506 -116.53771 -116.53771 22000 -14978.482 -14978.482 -15110.359 -15110.359 255.12513 255.12513 68700.032 68700.032 -482.9931 -482.9931 Loop time of 23.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.638 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.084 | 23.084 | 23.084 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060545 | 0.060545 | 0.060545 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26852 | 0.26852 | 0.26852 | 0.0 | 1.14 Other | | 0.04022 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537554 ave 537554 max 537554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537554 Ave neighs/atom = 134.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.014212167366, Press = -0.236943804436326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14978.482 -14978.482 -15110.359 -15110.359 255.12513 255.12513 68700.032 68700.032 -482.9931 -482.9931 23000 -14980.176 -14980.176 -15112.091 -15112.091 255.19803 255.19803 68637.219 68637.219 908.5859 908.5859 Loop time of 23.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.526 hours/ns, 42.568 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.106 | 23.106 | 23.106 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040707 | 0.040707 | 0.040707 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32507 | 0.32507 | 0.32507 | 0.0 | 1.38 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5899 ave 5899 max 5899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537504 ave 537504 max 537504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537504 Ave neighs/atom = 134.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.907540292887, Press = 0.0538349255634196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14980.176 -14980.176 -15112.091 -15112.091 255.19803 255.19803 68637.219 68637.219 908.5859 908.5859 24000 -14976.348 -14976.348 -15107.971 -15107.971 254.63279 254.63279 68686.237 68686.237 205.90355 205.90355 Loop time of 23.48 on 1 procs for 1000 steps with 4000 atoms Performance: 3.680 ns/day, 6.522 hours/ns, 42.589 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.954 | 22.954 | 22.954 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36501 | 0.36501 | 0.36501 | 0.0 | 1.55 Other | | 0.02007 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537582 ave 537582 max 537582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537582 Ave neighs/atom = 134.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873432328666, Press = 1.2767328445139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14976.348 -14976.348 -15107.971 -15107.971 254.63279 254.63279 68686.237 68686.237 205.90355 205.90355 25000 -14975.361 -14975.361 -15108.351 -15108.351 257.2783 257.2783 68711.722 68711.722 -454.58299 -454.58299 Loop time of 23.5895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.663 ns/day, 6.553 hours/ns, 42.392 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.043 | 23.043 | 23.043 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080812 | 0.080812 | 0.080812 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42574 | 0.42574 | 0.42574 | 0.0 | 1.80 Other | | 0.04024 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537642 ave 537642 max 537642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537642 Ave neighs/atom = 134.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.864957536521, Press = -0.326970745617708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14975.361 -14975.361 -15108.351 -15108.351 257.2783 257.2783 68711.722 68711.722 -454.58299 -454.58299 26000 -14976.075 -14976.075 -15104.276 -15104.276 248.01351 248.01351 68720.096 68720.096 -214.06756 -214.06756 Loop time of 23.6655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.651 ns/day, 6.574 hours/ns, 42.256 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.248 | 23.248 | 23.248 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080876 | 0.080876 | 0.080876 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28604 | 0.28604 | 0.28604 | 0.0 | 1.21 Other | | 0.05011 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5916 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537660 ave 537660 max 537660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537660 Ave neighs/atom = 134.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.867244998579, Press = 0.399679192104053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14976.075 -14976.075 -15104.276 -15104.276 248.01351 248.01351 68720.096 68720.096 -214.06756 -214.06756 27000 -14977.979 -14977.979 -15109.772 -15109.772 254.96178 254.96178 68663.684 68663.684 465.2744 465.2744 Loop time of 23.4026 on 1 procs for 1000 steps with 4000 atoms Performance: 3.692 ns/day, 6.501 hours/ns, 42.730 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.918 | 22.918 | 22.918 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.52 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.3438 | 0.3438 | 0.3438 | 0.0 | 1.47 Other | | 0.02009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5893 ave 5893 max 5893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537510 ave 537510 max 537510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537510 Ave neighs/atom = 134.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.887664032714, Press = 1.19049920701161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14977.979 -14977.979 -15109.772 -15109.772 254.96178 254.96178 68663.684 68663.684 465.2744 465.2744 28000 -14980.758 -14980.758 -15108.289 -15108.289 246.7168 246.7168 68728.475 68728.475 -1015.2839 -1015.2839 Loop time of 23.368 on 1 procs for 1000 steps with 4000 atoms Performance: 3.697 ns/day, 6.491 hours/ns, 42.794 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.995 | 22.995 | 22.995 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06037 | 0.06037 | 0.06037 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27308 | 0.27308 | 0.27308 | 0.0 | 1.17 Other | | 0.0399 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537602 ave 537602 max 537602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537602 Ave neighs/atom = 134.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898008799762, Press = 0.783562973288938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14980.758 -14980.758 -15108.289 -15108.289 246.7168 246.7168 68728.475 68728.475 -1015.2839 -1015.2839 29000 -14973.767 -14973.767 -15107.387 -15107.387 258.49771 258.49771 68713.082 68713.082 -394.02987 -394.02987 Loop time of 23.2749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.965 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.809 | 22.809 | 22.809 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060434 | 0.060434 | 0.060434 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36489 | 0.36489 | 0.36489 | 0.0 | 1.57 Other | | 0.04 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537456 ave 537456 max 537456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537456 Ave neighs/atom = 134.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904545700557, Press = 0.255911098690591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14973.767 -14973.767 -15107.387 -15107.387 258.49771 258.49771 68713.082 68713.082 -394.02987 -394.02987 30000 -14978.094 -14978.094 -15109.688 -15109.688 254.57715 254.57715 68626.787 68626.787 1509.541 1509.541 Loop time of 24.0426 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.679 hours/ns, 41.593 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.596 | 23.596 | 23.596 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090885 | 0.090885 | 0.090885 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31612 | 0.31612 | 0.31612 | 0.0 | 1.31 Other | | 0.04004 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537632 ave 537632 max 537632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537632 Ave neighs/atom = 134.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.97367612296, Press = -0.315205546129667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14978.094 -14978.094 -15109.688 -15109.688 254.57715 254.57715 68626.787 68626.787 1509.541 1509.541 31000 -14977.82 -14977.82 -15107.042 -15107.042 249.9895 249.9895 68653.365 68653.365 1170.6294 1170.6294 Loop time of 29.6815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.691 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.045 | 29.045 | 29.045 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18054 | 0.18054 | 0.18054 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41593 | 0.41593 | 0.41593 | 0.0 | 1.40 Other | | 0.04032 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537682 ave 537682 max 537682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537682 Ave neighs/atom = 134.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.955767740869, Press = 1.70085290011855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14977.82 -14977.82 -15107.042 -15107.042 249.9895 249.9895 68653.365 68653.365 1170.6294 1170.6294 32000 -14973.434 -14973.434 -15108.923 -15108.923 262.11265 262.11265 68720.232 68720.232 -756.73556 -756.73556 Loop time of 28.0104 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.781 hours/ns, 35.701 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.466 | 27.466 | 27.466 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090619 | 0.090619 | 0.090619 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41425 | 0.41425 | 0.41425 | 0.0 | 1.48 Other | | 0.03994 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901 ave 5901 max 5901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537614 ave 537614 max 537614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537614 Ave neighs/atom = 134.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.016135322711, Press = 0.496920522452659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14973.434 -14973.434 -15108.923 -15108.923 262.11265 262.11265 68720.232 68720.232 -756.73556 -756.73556 33000 -14978.838 -14978.838 -15108.276 -15108.276 250.40648 250.40648 68714.534 68714.534 -595.63496 -595.63496 Loop time of 28.1957 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.832 hours/ns, 35.466 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.649 | 27.649 | 27.649 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060016 | 0.060016 | 0.060016 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4465 | 0.4465 | 0.4465 | 0.0 | 1.58 Other | | 0.04021 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537402 ave 537402 max 537402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537402 Ave neighs/atom = 134.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.056534782, Press = -0.61190727823767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14978.838 -14978.838 -15108.276 -15108.276 250.40648 250.40648 68714.534 68714.534 -595.63496 -595.63496 34000 -14980.998 -14980.998 -15109.963 -15109.963 249.49327 249.49327 68661.291 68661.291 529.60844 529.60844 Loop time of 27.7472 on 1 procs for 1000 steps with 4000 atoms Performance: 3.114 ns/day, 7.708 hours/ns, 36.040 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.133 | 27.133 | 27.133 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46659 | 0.46659 | 0.46659 | 0.0 | 1.68 Other | | 0.04717 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537604 ave 537604 max 537604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537604 Ave neighs/atom = 134.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.085033506056, Press = -0.345962004125506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14980.998 -14980.998 -15109.963 -15109.963 249.49327 249.49327 68661.291 68661.291 529.60844 529.60844 35000 -14974.556 -14974.556 -15107.15 -15107.15 256.51278 256.51278 68641.563 68641.563 1433.293 1433.293 Loop time of 27.313 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.587 hours/ns, 36.613 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.824 | 26.824 | 26.824 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34702 | 0.34702 | 0.34702 | 0.0 | 1.27 Other | | 0.0201 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5902 ave 5902 max 5902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537570 ave 537570 max 537570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537570 Ave neighs/atom = 134.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.063423696779, Press = 0.765492046382072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14974.556 -14974.556 -15107.15 -15107.15 256.51278 256.51278 68641.563 68641.563 1433.293 1433.293 36000 -14977.47 -14977.47 -15108.63 -15108.63 253.73807 253.73807 68721.344 68721.344 -776.98841 -776.98841 Loop time of 29.215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.115 hours/ns, 34.229 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.655 | 28.655 | 28.655 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39933 | 0.39933 | 0.39933 | 0.0 | 1.37 Other | | 0.06031 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537740 ave 537740 max 537740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537740 Ave neighs/atom = 134.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.079747532746, Press = 0.736156554249973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14977.47 -14977.47 -15108.63 -15108.63 253.73807 253.73807 68721.344 68721.344 -776.98841 -776.98841 37000 -14979.691 -14979.691 -15111.523 -15111.523 255.03846 255.03846 68693.853 68693.853 -513.69659 -513.69659 Loop time of 27.602 on 1 procs for 1000 steps with 4000 atoms Performance: 3.130 ns/day, 7.667 hours/ns, 36.229 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.006 | 27.006 | 27.006 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40517 | 0.40517 | 0.40517 | 0.0 | 1.47 Other | | 0.04015 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5894 ave 5894 max 5894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537526 ave 537526 max 537526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537526 Ave neighs/atom = 134.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.066921322967, Press = 0.323358960695584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14979.691 -14979.691 -15111.523 -15111.523 255.03846 255.03846 68693.853 68693.853 -513.69659 -513.69659 38000 -14976.586 -14976.586 -15107.042 -15107.042 252.37656 252.37656 68678.885 68678.885 506.83232 506.83232 Loop time of 25.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.455 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.796 | 24.796 | 24.796 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39066 | 0.39066 | 0.39066 | 0.0 | 1.54 Other | | 0.05904 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537484 ave 537484 max 537484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537484 Ave neighs/atom = 134.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.037535896265, Press = -0.961473817768068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14976.586 -14976.586 -15107.042 -15107.042 252.37656 252.37656 68678.885 68678.885 506.83232 506.83232 39000 -14976.198 -14976.198 -15108.758 -15108.758 256.44584 256.44584 68597.381 68597.381 2461.5246 2461.5246 Loop time of 25.8374 on 1 procs for 1000 steps with 4000 atoms Performance: 3.344 ns/day, 7.177 hours/ns, 38.704 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.351 | 25.351 | 25.351 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040179 | 0.040179 | 0.040179 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38604 | 0.38604 | 0.38604 | 0.0 | 1.49 Other | | 0.06004 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901 ave 5901 max 5901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537638 ave 537638 max 537638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537638 Ave neighs/atom = 134.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.025251007484, Press = 0.619271844175136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14976.198 -14976.198 -15108.758 -15108.758 256.44584 256.44584 68597.381 68597.381 2461.5246 2461.5246 40000 -14980.812 -14980.812 -15110.015 -15110.015 249.95219 249.95219 68674.02 68674.02 243.11163 243.11163 Loop time of 26.3071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.013 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.9 | 25.9 | 25.9 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2462 | 0.2462 | 0.2462 | 0.0 | 0.94 Other | | 0.05998 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537752 ave 537752 max 537752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537752 Ave neighs/atom = 134.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.014029957159, Press = 0.897173845452616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14980.812 -14980.812 -15110.015 -15110.015 249.95219 249.95219 68674.02 68674.02 243.11163 243.11163 41000 -14977.712 -14977.712 -15107.391 -15107.391 250.87209 250.87209 68713.131 68713.131 -411.05145 -411.05145 Loop time of 23.0077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.755 ns/day, 6.391 hours/ns, 43.464 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.506 | 22.506 | 22.506 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075994 | 0.075994 | 0.075994 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38578 | 0.38578 | 0.38578 | 0.0 | 1.68 Other | | 0.04005 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537570 ave 537570 max 537570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537570 Ave neighs/atom = 134.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.010522939109, Press = 0.395115402888669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14977.712 -14977.712 -15107.391 -15107.391 250.87209 250.87209 68713.131 68713.131 -411.05145 -411.05145 42000 -14977.5 -14977.5 -15109.514 -15109.514 255.39068 255.39068 68648.54 68648.54 1020.6855 1020.6855 Loop time of 23.1478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.733 ns/day, 6.430 hours/ns, 43.201 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.765 | 22.765 | 22.765 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22531 | 0.22531 | 0.22531 | 0.0 | 0.97 Other | | 0.04698 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537594 ave 537594 max 537594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537594 Ave neighs/atom = 134.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 68693.5624823629 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0