# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.040926471352577*${_u_distance} variable latticeconst_converted equal 4.040926471352577*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04092647135258 Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.4093 40.4093 40.4093) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000460863 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65984.6388884719 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65984.6388884719/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65984.6388884719/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65984.6388884719/(1*1*${_u_distance}) variable V0_metal equal 65984.6388884719/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65984.6388884719*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65984.6388884719 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15469.063 -15469.063 -15620.595 -15620.595 293.15 293.15 65984.639 65984.639 2452.9069 2452.9069 1000 -15308.901 -15308.901 -15469.995 -15469.995 311.64644 311.64644 67187.576 67187.576 899.19503 899.19503 Loop time of 72.4442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.123 hours/ns, 13.804 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.886 | 71.886 | 71.886 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11242 | 0.11242 | 0.11242 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38453 | 0.38453 | 0.38453 | 0.0 | 0.53 Other | | 0.06097 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15308.901 -15308.901 -15469.995 -15469.995 311.64644 311.64644 67187.576 67187.576 899.19503 899.19503 2000 -15319.966 -15319.966 -15469.464 -15469.464 289.21455 289.21455 67258.028 67258.028 -191.04281 -191.04281 Loop time of 80.8902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.469 hours/ns, 12.362 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.129 | 80.129 | 80.129 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23374 | 0.23374 | 0.23374 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4656 | 0.4656 | 0.4656 | 0.0 | 0.58 Other | | 0.0614 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287 ave 8287 max 8287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956052 ave 956052 max 956052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956052 Ave neighs/atom = 239.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15319.966 -15319.966 -15469.464 -15469.464 289.21455 289.21455 67258.028 67258.028 -191.04281 -191.04281 3000 -15318.023 -15318.023 -15468.878 -15468.878 291.84048 291.84048 67286.56 67286.56 -520.14542 -520.14542 Loop time of 86.404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.001 hours/ns, 11.574 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.593 | 85.593 | 85.593 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.55563 | 0.55563 | 0.55563 | 0.0 | 0.64 Other | | 0.1015 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955232 ave 955232 max 955232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955232 Ave neighs/atom = 238.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15318.023 -15318.023 -15468.878 -15468.878 291.84048 291.84048 67286.56 67286.56 -520.14542 -520.14542 4000 -15316.876 -15316.876 -15467.481 -15467.481 291.35416 291.35416 67269.946 67269.946 -173.45519 -173.45519 Loop time of 87.7813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.384 hours/ns, 11.392 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.923 | 86.923 | 86.923 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17428 | 0.17428 | 0.17428 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.60297 | 0.60297 | 0.60297 | 0.0 | 0.69 Other | | 0.08147 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328 ave 8328 max 8328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955094 ave 955094 max 955094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955094 Ave neighs/atom = 238.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15316.876 -15316.876 -15467.481 -15467.481 291.35416 291.35416 67269.946 67269.946 -173.45519 -173.45519 5000 -15319.814 -15319.814 -15468.616 -15468.616 287.86747 287.86747 67206.246 67206.246 598.26119 598.26119 Loop time of 81.7905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.720 hours/ns, 12.226 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.097 | 81.097 | 81.097 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19451 | 0.19451 | 0.19451 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41704 | 0.41704 | 0.41704 | 0.0 | 0.51 Other | | 0.08147 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328 ave 8328 max 8328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955092 ave 955092 max 955092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955092 Ave neighs/atom = 238.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.855712532338, Press = -195.355511795463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15319.814 -15319.814 -15468.616 -15468.616 287.86747 287.86747 67206.246 67206.246 598.26119 598.26119 6000 -15315.89 -15315.89 -15468.048 -15468.048 294.36036 294.36036 67245.915 67245.915 186.32173 186.32173 Loop time of 83.7963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.277 hours/ns, 11.934 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.059 | 83.059 | 83.059 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55188 | 0.55188 | 0.55188 | 0.0 | 0.66 Other | | 0.07157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956196 ave 956196 max 956196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956196 Ave neighs/atom = 239.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.738183798868, Press = -10.9788440995251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15315.89 -15315.89 -15468.048 -15468.048 294.36036 294.36036 67245.915 67245.915 186.32173 186.32173 7000 -15319.921 -15319.921 -15469.274 -15469.274 288.93331 288.93331 67189.799 67189.799 701.93049 701.93049 Loop time of 80.6577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.098 | 80.098 | 80.098 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096794 | 0.096794 | 0.096794 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44139 | 0.44139 | 0.44139 | 0.0 | 0.55 Other | | 0.02134 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955558 ave 955558 max 955558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955558 Ave neighs/atom = 238.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.111662707413, Press = -5.20988793989792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15319.921 -15319.921 -15469.274 -15469.274 288.93331 288.93331 67189.799 67189.799 701.93049 701.93049 8000 -15315.296 -15315.296 -15470.072 -15470.072 299.42538 299.42538 67145.725 67145.725 1276.1623 1276.1623 Loop time of 78.5265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.813 hours/ns, 12.735 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.883 | 77.883 | 77.883 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39768 | 0.39768 | 0.39768 | 0.0 | 0.51 Other | | 0.07142 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956242 ave 956242 max 956242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956242 Ave neighs/atom = 239.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185286921276, Press = 2.76811411737034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15315.296 -15315.296 -15470.072 -15470.072 299.42538 299.42538 67145.725 67145.725 1276.1623 1276.1623 9000 -15317.577 -15317.577 -15468.941 -15468.941 292.82284 292.82284 67155.106 67155.106 1207.8032 1207.8032 Loop time of 75.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.837 hours/ns, 13.331 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.196 | 74.196 | 74.196 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50261 | 0.50261 | 0.50261 | 0.0 | 0.67 Other | | 0.1219 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8281 ave 8281 max 8281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956790 ave 956790 max 956790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956790 Ave neighs/atom = 239.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.154580288014, Press = 6.72843896239158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15317.577 -15317.577 -15468.941 -15468.941 292.82284 292.82284 67155.106 67155.106 1207.8032 1207.8032 10000 -15322.516 -15322.516 -15473.998 -15473.998 293.05041 293.05041 67222.749 67222.749 -142.4308 -142.4308 Loop time of 75.3917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.942 hours/ns, 13.264 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.515 | 74.515 | 74.515 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 0.24 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.63027 | 0.63027 | 0.63027 | 0.0 | 0.84 Other | | 0.06217 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8284 ave 8284 max 8284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956678 ave 956678 max 956678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956678 Ave neighs/atom = 239.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.101600835188, Press = 0.939112313840162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15322.516 -15322.516 -15473.998 -15473.998 293.05041 293.05041 67222.749 67222.749 -142.4308 -142.4308 11000 -15316.753 -15316.753 -15469.107 -15469.107 294.74009 294.74009 67281.924 67281.924 -492.98369 -492.98369 Loop time of 75.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.075 hours/ns, 13.180 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.15 | 75.15 | 75.15 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55501 | 0.55501 | 0.55501 | 0.0 | 0.73 Other | | 0.05145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955784 ave 955784 max 955784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955784 Ave neighs/atom = 238.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847808824233, Press = -1.09017634451039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15316.753 -15316.753 -15469.107 -15469.107 294.74009 294.74009 67281.924 67281.924 -492.98369 -492.98369 12000 -15322.088 -15322.088 -15472.19 -15472.19 290.38115 290.38115 67237.851 67237.851 -195.23581 -195.23581 Loop time of 74.924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.153 ns/day, 20.812 hours/ns, 13.347 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.252 | 74.252 | 74.252 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21449 | 0.21449 | 0.21449 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41614 | 0.41614 | 0.41614 | 0.0 | 0.56 Other | | 0.04169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954928 ave 954928 max 954928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954928 Ave neighs/atom = 238.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.672097183905, Press = -4.0369350084984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15322.088 -15322.088 -15472.19 -15472.19 290.38115 290.38115 67237.851 67237.851 -195.23581 -195.23581 13000 -15315.747 -15315.747 -15468.16 -15468.16 294.85264 294.85264 67200.373 67200.373 813.90425 813.90425 Loop time of 72.1497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.042 hours/ns, 13.860 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.522 | 71.522 | 71.522 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093817 | 0.093817 | 0.093817 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49208 | 0.49208 | 0.49208 | 0.0 | 0.68 Other | | 0.04151 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8329 ave 8329 max 8329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955710 ave 955710 max 955710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955710 Ave neighs/atom = 238.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.649007548233, Press = -2.34936756939891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15315.747 -15315.747 -15468.16 -15468.16 294.85264 294.85264 67200.373 67200.373 813.90425 813.90425 14000 -15318.353 -15318.353 -15468.724 -15468.724 290.90251 290.90251 67172.768 67172.768 980.94921 980.94921 Loop time of 60.2215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.728 hours/ns, 16.605 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.563 | 59.563 | 59.563 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46293 | 0.46293 | 0.46293 | 0.0 | 0.77 Other | | 0.0603 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8305 ave 8305 max 8305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956230 ave 956230 max 956230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956230 Ave neighs/atom = 239.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.97770814144, Press = 2.69477153515426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15318.353 -15318.353 -15468.724 -15468.724 290.90251 290.90251 67172.768 67172.768 980.94921 980.94921 15000 -15315.536 -15315.536 -15466.387 -15466.387 291.82981 291.82981 67270.442 67270.442 -48.195685 -48.195685 Loop time of 61.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.078 hours/ns, 16.265 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.866 | 60.866 | 60.866 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43434 | 0.43434 | 0.43434 | 0.0 | 0.71 Other | | 0.06895 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956368 ave 956368 max 956368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956368 Ave neighs/atom = 239.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033876133506, Press = 2.90119412431125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15315.536 -15315.536 -15466.387 -15466.387 291.82981 291.82981 67270.442 67270.442 -48.195685 -48.195685 16000 -15320.482 -15320.482 -15467.373 -15467.373 284.17016 284.17016 67280.888 67280.888 -301.11585 -301.11585 Loop time of 59.4084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.502 hours/ns, 16.833 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.8 | 58.8 | 58.8 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094262 | 0.094262 | 0.094262 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47262 | 0.47262 | 0.47262 | 0.0 | 0.80 Other | | 0.04152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955068 ave 955068 max 955068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955068 Ave neighs/atom = 238.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.848424298586, Press = -0.162919355896444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15320.482 -15320.482 -15467.373 -15467.373 284.17016 284.17016 67280.888 67280.888 -301.11585 -301.11585 17000 -15318.589 -15318.589 -15471.17 -15471.17 295.17765 295.17765 67273.051 67273.051 -489.1354 -489.1354 Loop time of 55.4569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.405 hours/ns, 18.032 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.97 | 54.97 | 54.97 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34144 | 0.34144 | 0.34144 | 0.0 | 0.62 Other | | 0.02129 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954948 ave 954948 max 954948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954948 Ave neighs/atom = 238.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837683371129, Press = -1.11699544832029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15318.589 -15318.589 -15471.17 -15471.17 295.17765 295.17765 67273.051 67273.051 -489.1354 -489.1354 18000 -15314.802 -15314.802 -15465.226 -15465.226 291.00654 291.00654 67311.41 67311.41 -427.58142 -427.58142 Loop time of 52.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.510 hours/ns, 19.144 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.777 | 51.777 | 51.777 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054299 | 0.054299 | 0.054299 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3823 | 0.3823 | 0.3823 | 0.0 | 0.73 Other | | 0.02139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955036 ave 955036 max 955036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955036 Ave neighs/atom = 238.759 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730918081421, Press = -1.97011650511585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15314.802 -15314.802 -15465.226 -15465.226 291.00654 291.00654 67311.41 67311.41 -427.58142 -427.58142 19000 -15318.373 -15318.373 -15470.307 -15470.307 293.92552 293.92552 67268.227 67268.227 -297.38171 -297.38171 Loop time of 50.009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.891 hours/ns, 19.996 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.418 | 49.418 | 49.418 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13362 | 0.13362 | 0.13362 | 0.0 | 0.27 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.41556 | 0.41556 | 0.41556 | 0.0 | 0.83 Other | | 0.04145 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290 ave 8290 max 8290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954276 ave 954276 max 954276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954276 Ave neighs/atom = 238.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.772863793631, Press = -3.64298892605414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15318.373 -15318.373 -15470.307 -15470.307 293.92552 293.92552 67268.227 67268.227 -297.38171 -297.38171 20000 -15321.342 -15321.342 -15471.078 -15471.078 289.67428 289.67428 67184.948 67184.948 665.01648 665.01648 Loop time of 52.0723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.465 hours/ns, 19.204 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.555 | 51.555 | 51.555 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3613 | 0.3613 | 0.3613 | 0.0 | 0.69 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955346 ave 955346 max 955346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955346 Ave neighs/atom = 238.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.728982746038, Press = -2.49074477038636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15321.342 -15321.342 -15471.078 -15471.078 289.67428 289.67428 67184.948 67184.948 665.01648 665.01648 21000 -15316.778 -15316.778 -15470.224 -15470.224 296.85297 296.85297 67235.256 67235.256 127.93552 127.93552 Loop time of 54.3978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.383 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.71 | 53.71 | 53.71 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49182 | 0.49182 | 0.49182 | 0.0 | 0.90 Other | | 0.04141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8305 ave 8305 max 8305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956468 ave 956468 max 956468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956468 Ave neighs/atom = 239.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.742181243121, Press = -0.842935262192245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15316.778 -15316.778 -15470.224 -15470.224 296.85297 296.85297 67235.256 67235.256 127.93552 127.93552 22000 -15311.385 -15311.385 -15465.757 -15465.757 298.64344 298.64344 67286.689 67286.689 -70.257429 -70.257429 Loop time of 54.2034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.057 hours/ns, 18.449 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.666 | 53.666 | 53.666 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36221 | 0.36221 | 0.36221 | 0.0 | 0.67 Other | | 0.0614 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955604 ave 955604 max 955604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955604 Ave neighs/atom = 238.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801240333606, Press = -0.500684832142575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15311.385 -15311.385 -15465.757 -15465.757 298.64344 298.64344 67286.689 67286.689 -70.257429 -70.257429 23000 -15319.271 -15319.271 -15470.95 -15470.95 293.43289 293.43289 67236.449 67236.449 30.471103 30.471103 Loop time of 54.446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.124 hours/ns, 18.367 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.918 | 53.918 | 53.918 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17702 | 0.17702 | 0.17702 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31008 | 0.31008 | 0.31008 | 0.0 | 0.57 Other | | 0.04127 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331 ave 8331 max 8331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954882 ave 954882 max 954882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954882 Ave neighs/atom = 238.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.903681164866, Press = -0.680450870896669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15319.271 -15319.271 -15470.95 -15470.95 293.43289 293.43289 67236.449 67236.449 30.471103 30.471103 24000 -15316.184 -15316.184 -15467.797 -15467.797 293.30588 293.30588 67265.52 67265.52 -128.50837 -128.50837 Loop time of 56.8423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.790 hours/ns, 17.593 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.316 | 56.316 | 56.316 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074006 | 0.074006 | 0.074006 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37192 | 0.37192 | 0.37192 | 0.0 | 0.65 Other | | 0.08004 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955590 ave 955590 max 955590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955590 Ave neighs/atom = 238.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.96404105509, Press = -0.864098637260462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15316.184 -15316.184 -15467.797 -15467.797 293.30588 293.30588 67265.52 67265.52 -128.50837 -128.50837 25000 -15317.626 -15317.626 -15468.072 -15468.072 291.04795 291.04795 67305.466 67305.466 -656.84109 -656.84109 Loop time of 54.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.069 hours/ns, 18.433 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.7 | 53.7 | 53.7 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39411 | 0.39411 | 0.39411 | 0.0 | 0.73 Other | | 0.04172 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8299 ave 8299 max 8299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954966 ave 954966 max 954966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954966 Ave neighs/atom = 238.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.952556946417, Press = -1.21557869484031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15317.626 -15317.626 -15468.072 -15468.072 291.04795 291.04795 67305.466 67305.466 -656.84109 -656.84109 26000 -15321.355 -15321.355 -15470.958 -15470.958 289.41614 289.41614 67293.965 67293.965 -729.0461 -729.0461 Loop time of 59.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.431 hours/ns, 16.906 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.686 | 58.686 | 58.686 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27112 | 0.27112 | 0.27112 | 0.0 | 0.46 Other | | 0.0815 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954458 ave 954458 max 954458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954458 Ave neighs/atom = 238.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.969408474206, Press = -2.30765587366954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15321.355 -15321.355 -15470.958 -15470.958 289.41614 289.41614 67293.965 67293.965 -729.0461 -729.0461 27000 -15318.155 -15318.155 -15470.795 -15470.795 295.2929 295.2929 67245.729 67245.729 -39.43578 -39.43578 Loop time of 62.1998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.278 hours/ns, 16.077 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.62 | 61.62 | 61.62 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36349 | 0.36349 | 0.36349 | 0.0 | 0.58 Other | | 0.06161 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290 ave 8290 max 8290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954796 ave 954796 max 954796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954796 Ave neighs/atom = 238.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.947206700757, Press = -2.47012033301896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15318.155 -15318.155 -15470.795 -15470.795 295.2929 295.2929 67245.729 67245.729 -39.43578 -39.43578 28000 -15320.903 -15320.903 -15473.297 -15473.297 294.81592 294.81592 67158.289 67158.289 773.61476 773.61476 Loop time of 60.5499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.819 hours/ns, 16.515 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.939 | 59.939 | 59.939 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054194 | 0.054194 | 0.054194 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51502 | 0.51502 | 0.51502 | 0.0 | 0.85 Other | | 0.04188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955272 ave 955272 max 955272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955272 Ave neighs/atom = 238.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.866518365663, Press = -1.60974118647707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15320.903 -15320.903 -15473.297 -15473.297 294.81592 294.81592 67158.289 67158.289 773.61476 773.61476 29000 -15315.418 -15315.418 -15469.422 -15469.422 297.93054 297.93054 67180.759 67180.759 800.35264 800.35264 Loop time of 60.2038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.723 hours/ns, 16.610 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.532 | 59.532 | 59.532 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47388 | 0.47388 | 0.47388 | 0.0 | 0.79 Other | | 0.08177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327 ave 8327 max 8327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 957050 ave 957050 max 957050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 957050 Ave neighs/atom = 239.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.824766293779, Press = -0.564475188225973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15315.418 -15315.418 -15469.422 -15469.422 297.93054 297.93054 67180.759 67180.759 800.35264 800.35264 30000 -15315.495 -15315.495 -15467.933 -15467.933 294.90157 294.90157 67207.847 67207.847 668.87081 668.87081 Loop time of 58.8632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.351 hours/ns, 16.989 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.474 | 58.474 | 58.474 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074015 | 0.074015 | 0.074015 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29382 | 0.29382 | 0.29382 | 0.0 | 0.50 Other | | 0.02146 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279 ave 8279 max 8279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956516 ave 956516 max 956516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956516 Ave neighs/atom = 239.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.796025319542, Press = 0.285869396808735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15315.495 -15315.495 -15467.933 -15467.933 294.90157 294.90157 67207.847 67207.847 668.87081 668.87081 31000 -15317.715 -15317.715 -15470.072 -15470.072 294.74393 294.74393 67239.225 67239.225 5.5546417 5.5546417 Loop time of 54.3004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.083 hours/ns, 18.416 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.637 | 53.637 | 53.637 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075398 | 0.075398 | 0.075398 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52684 | 0.52684 | 0.52684 | 0.0 | 0.97 Other | | 0.06163 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8333 ave 8333 max 8333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955888 ave 955888 max 955888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955888 Ave neighs/atom = 238.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818005114056, Press = -0.00819702592631583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15317.715 -15317.715 -15470.072 -15470.072 294.74393 294.74393 67239.225 67239.225 5.5546417 5.5546417 32000 -15314.937 -15314.937 -15467.351 -15467.351 294.85555 294.85555 67248.338 67248.338 105.1616 105.1616 Loop time of 52.1131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.189 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.584 | 51.584 | 51.584 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054108 | 0.054108 | 0.054108 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4538 | 0.4538 | 0.4538 | 0.0 | 0.87 Other | | 0.02163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955660 ave 955660 max 955660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955660 Ave neighs/atom = 238.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.835292847945, Press = 0.0793583614731692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15314.937 -15314.937 -15467.351 -15467.351 294.85555 294.85555 67248.338 67248.338 105.1616 105.1616 33000 -15319.35 -15319.35 -15471.374 -15471.374 294.09987 294.09987 67246.852 67246.852 -213.19977 -213.19977 Loop time of 56.2803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.633 hours/ns, 17.768 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.701 | 55.701 | 55.701 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19437 | 0.19437 | 0.19437 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.363 | 0.363 | 0.363 | 0.0 | 0.64 Other | | 0.02171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8318 ave 8318 max 8318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955484 ave 955484 max 955484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955484 Ave neighs/atom = 238.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875474729001, Press = 0.353580817065014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15319.35 -15319.35 -15471.374 -15471.374 294.09987 294.09987 67246.852 67246.852 -213.19977 -213.19977 34000 -15314.906 -15314.906 -15466.246 -15466.246 292.77843 292.77843 67360.633 67360.633 -1133.6223 -1133.6223 Loop time of 56.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.741 hours/ns, 17.647 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.077 | 56.077 | 56.077 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39471 | 0.39471 | 0.39471 | 0.0 | 0.70 Other | | 0.02184 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282 ave 8282 max 8282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955378 ave 955378 max 955378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955378 Ave neighs/atom = 238.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921839136431, Press = 0.789306207326816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15314.906 -15314.906 -15466.246 -15466.246 292.77843 292.77843 67360.633 67360.633 -1133.6223 -1133.6223 35000 -15315.775 -15315.775 -15467.702 -15467.702 293.91307 293.91307 67353.74 67353.74 -1184.665 -1184.665 Loop time of 55.5977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.444 hours/ns, 17.986 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.08 | 55.08 | 55.08 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38231 | 0.38231 | 0.38231 | 0.0 | 0.69 Other | | 0.02123 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295 ave 8295 max 8295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953686 ave 953686 max 953686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953686 Ave neighs/atom = 238.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914758254135, Press = -0.114638639431906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15315.775 -15315.775 -15467.702 -15467.702 293.91307 293.91307 67353.74 67353.74 -1184.665 -1184.665 36000 -15319.001 -15319.001 -15466.393 -15466.393 285.13953 285.13953 67313.331 67313.331 -604.67089 -604.67089 Loop time of 49.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.813 hours/ns, 20.110 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.137 | 49.137 | 49.137 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35267 | 0.35267 | 0.35267 | 0.0 | 0.71 Other | | 0.08162 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953750 ave 953750 max 953750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953750 Ave neighs/atom = 238.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.969463814612, Press = -0.522533491974048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15319.001 -15319.001 -15466.393 -15466.393 285.13953 285.13953 67313.331 67313.331 -604.67089 -604.67089 37000 -15311.006 -15311.006 -15466.754 -15466.754 301.30392 301.30392 67321.406 67321.406 -569.74033 -569.74033 Loop time of 60.4075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.780 hours/ns, 16.554 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.837 | 59.837 | 59.837 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4094 | 0.4094 | 0.4094 | 0.0 | 0.68 Other | | 0.02153 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954338 ave 954338 max 954338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954338 Ave neighs/atom = 238.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023952626752, Press = -0.858714280090354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15311.006 -15311.006 -15466.754 -15466.754 301.30392 301.30392 67321.406 67321.406 -569.74033 -569.74033 38000 -15318.232 -15318.232 -15467.981 -15467.981 289.70067 289.70067 67225.325 67225.325 316.41914 316.41914 Loop time of 56.8155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.782 hours/ns, 17.601 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.271 | 56.271 | 56.271 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34808 | 0.34808 | 0.34808 | 0.0 | 0.61 Other | | 0.0619 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954074 ave 954074 max 954074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954074 Ave neighs/atom = 238.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042644869488, Press = -0.728020752498081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15318.232 -15318.232 -15467.981 -15467.981 289.70067 289.70067 67225.325 67225.325 316.41914 316.41914 39000 -15324.736 -15324.736 -15472.912 -15472.912 286.65565 286.65565 67176.926 67176.926 557.67505 557.67505 Loop time of 55.5196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.99 | 54.99 | 54.99 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074498 | 0.074498 | 0.074498 | 0.0 | 0.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.43383 | 0.43383 | 0.43383 | 0.0 | 0.78 Other | | 0.02165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8313 ave 8313 max 8313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955996 ave 955996 max 955996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955996 Ave neighs/atom = 238.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032830834044, Press = -0.620420441085237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15324.736 -15324.736 -15472.912 -15472.912 286.65565 286.65565 67176.926 67176.926 557.67505 557.67505 40000 -15316.78 -15316.78 -15467.704 -15467.704 291.97172 291.97172 67209.627 67209.627 633.29799 633.29799 Loop time of 53.3819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.828 hours/ns, 18.733 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.934 | 52.934 | 52.934 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08458 | 0.08458 | 0.08458 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33587 | 0.33587 | 0.33587 | 0.0 | 0.63 Other | | 0.02788 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298 ave 8298 max 8298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956492 ave 956492 max 956492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956492 Ave neighs/atom = 239.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.987382580238, Press = -0.301592691539244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15316.78 -15316.78 -15467.704 -15467.704 291.97172 291.97172 67209.627 67209.627 633.29799 633.29799 41000 -15322.957 -15322.957 -15472.409 -15472.409 289.12392 289.12392 67196.595 67196.595 344.52139 344.52139 Loop time of 50.6425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.067 hours/ns, 19.746 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.093 | 50.093 | 50.093 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19446 | 0.19446 | 0.19446 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31307 | 0.31307 | 0.31307 | 0.0 | 0.62 Other | | 0.04165 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290 ave 8290 max 8290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955836 ave 955836 max 955836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955836 Ave neighs/atom = 238.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 67247.4860036979 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0