# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.210700303316116*${_u_distance} variable latticeconst_converted equal 4.210700303316116*1 lattice fcc ${latticeconst_converted} lattice fcc 4.21070030331612 Lattice spacing in x,y,z = 4.2107 4.2107 4.2107 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.107 42.107 42.107) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000498056 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 74655.7039324236 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74655.7039324236/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74655.7039324236/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 74655.7039324236/(1*1*${_u_distance}) variable V0_metal equal 74655.7039324236/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 74655.7039324236*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 74655.7039324236 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14753.591 -14753.591 -14905.123 -14905.123 293.15 293.15 74655.704 74655.704 2168.0056 2168.0056 1000 -14569.46 -14569.46 -14728.711 -14728.711 308.08131 308.08131 78665.795 78665.795 -662.54579 -662.54579 Loop time of 60.5754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.826 hours/ns, 16.508 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.501 | 59.501 | 59.501 | 0.0 | 98.23 Neigh | 0.38871 | 0.38871 | 0.38871 | 0.0 | 0.64 Comm | 0.097224 | 0.097224 | 0.097224 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.49392 | 0.49392 | 0.49392 | 0.0 | 0.82 Other | | 0.09488 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 610766 ave 610766 max 610766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610766 Ave neighs/atom = 152.691 Neighbor list builds = 9 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14569.46 -14569.46 -14728.711 -14728.711 308.08131 308.08131 78665.795 78665.795 -662.54579 -662.54579 2000 -14586.132 -14586.132 -14735.544 -14735.544 289.04701 289.04701 78302.617 78302.617 241.57297 241.57297 Loop time of 62.0907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.247 hours/ns, 16.105 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.944 | 60.944 | 60.944 | 0.0 | 98.15 Neigh | 0.47927 | 0.47927 | 0.47927 | 0.0 | 0.77 Comm | 0.21791 | 0.21791 | 0.21791 | 0.0 | 0.35 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.34799 | 0.34799 | 0.34799 | 0.0 | 0.56 Other | | 0.1018 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613392 ave 613392 max 613392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613392 Ave neighs/atom = 153.348 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14586.132 -14586.132 -14735.544 -14735.544 289.04701 289.04701 78302.617 78302.617 241.57297 241.57297 3000 -14582.485 -14582.485 -14736.371 -14736.371 297.70297 297.70297 78330.775 78330.775 84.018929 84.018929 Loop time of 61.1518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.987 hours/ns, 16.353 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.047 | 60.047 | 60.047 | 0.0 | 98.19 Neigh | 0.54833 | 0.54833 | 0.54833 | 0.0 | 0.90 Comm | 0.13678 | 0.13678 | 0.13678 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38867 | 0.38867 | 0.38867 | 0.0 | 0.64 Other | | 0.03139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612596 ave 612596 max 612596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612596 Ave neighs/atom = 153.149 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14582.485 -14582.485 -14736.371 -14736.371 297.70297 297.70297 78330.775 78330.775 84.018929 84.018929 4000 -14583.89 -14583.89 -14735.558 -14735.558 293.41207 293.41207 78305.103 78305.103 283.91836 283.91836 Loop time of 61.3551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.043 hours/ns, 16.299 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.401 | 60.401 | 60.401 | 0.0 | 98.44 Neigh | 0.47892 | 0.47892 | 0.47892 | 0.0 | 0.78 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31445 | 0.31445 | 0.31445 | 0.0 | 0.51 Other | | 0.04152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612730 ave 612730 max 612730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612730 Ave neighs/atom = 153.183 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14583.89 -14583.89 -14735.558 -14735.558 293.41207 293.41207 78305.103 78305.103 283.91836 283.91836 5000 -14584.302 -14584.302 -14735.1 -14735.1 291.72897 291.72897 78393.61 78393.61 -159.15769 -159.15769 Loop time of 57.0005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.833 hours/ns, 17.544 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.009 | 56.009 | 56.009 | 0.0 | 98.26 Neigh | 0.36467 | 0.36467 | 0.36467 | 0.0 | 0.64 Comm | 0.077034 | 0.077034 | 0.077034 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46766 | 0.46766 | 0.46766 | 0.0 | 0.82 Other | | 0.0818 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612834 ave 612834 max 612834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612834 Ave neighs/atom = 153.208 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.529866754172, Press = -271.730454914722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14584.302 -14584.302 -14735.1 -14735.1 291.72897 291.72897 78393.61 78393.61 -159.15769 -159.15769 6000 -14585.925 -14585.925 -14735.297 -14735.297 288.97023 288.97023 78359.239 78359.239 -22.979716 -22.979716 Loop time of 55.836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.510 hours/ns, 17.910 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.733 | 54.733 | 54.733 | 0.0 | 98.02 Neigh | 0.44272 | 0.44272 | 0.44272 | 0.0 | 0.79 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50176 | 0.50176 | 0.50176 | 0.0 | 0.90 Other | | 0.04131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613022 ave 613022 max 613022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613022 Ave neighs/atom = 153.256 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.14947763093, Press = -12.8322009681483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14585.925 -14585.925 -14735.297 -14735.297 288.97023 288.97023 78359.239 78359.239 -22.979716 -22.979716 7000 -14582.605 -14582.605 -14735.981 -14735.981 296.71686 296.71686 78277.773 78277.773 395.34777 395.34777 Loop time of 53.471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.853 hours/ns, 18.702 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.56 | 52.56 | 52.56 | 0.0 | 98.30 Neigh | 0.4175 | 0.4175 | 0.4175 | 0.0 | 0.78 Comm | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 0.66 Other | | 0.02132 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613986 ave 613986 max 613986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613986 Ave neighs/atom = 153.496 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.318518506974, Press = 1.32091144230547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14582.605 -14582.605 -14735.981 -14735.981 296.71686 296.71686 78277.773 78277.773 395.34777 395.34777 8000 -14587.344 -14587.344 -14739.627 -14739.627 294.60108 294.60108 78278.562 78278.562 45.33413 45.33413 Loop time of 55.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.293 hours/ns, 18.164 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.022 | 54.022 | 54.022 | 0.0 | 98.12 Neigh | 0.40947 | 0.40947 | 0.40947 | 0.0 | 0.74 Comm | 0.097321 | 0.097321 | 0.097321 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48436 | 0.48436 | 0.48436 | 0.0 | 0.88 Other | | 0.04157 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611986 ave 611986 max 611986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611986 Ave neighs/atom = 152.996 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.305465494227, Press = -16.5578076175876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14587.344 -14587.344 -14739.627 -14739.627 294.60108 294.60108 78278.562 78278.562 45.33413 45.33413 9000 -14589.112 -14589.112 -14738.524 -14738.524 289.04626 289.04626 78353.495 78353.495 -285.60839 -285.60839 Loop time of 43.665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.129 hours/ns, 22.902 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.836 | 42.836 | 42.836 | 0.0 | 98.10 Neigh | 0.37379 | 0.37379 | 0.37379 | 0.0 | 0.86 Comm | 0.096783 | 0.096783 | 0.096783 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32336 | 0.32336 | 0.32336 | 0.0 | 0.74 Other | | 0.03502 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612234 ave 612234 max 612234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612234 Ave neighs/atom = 153.059 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.061256147408, Press = -5.36955476094918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14589.112 -14589.112 -14738.524 -14738.524 289.04626 289.04626 78353.495 78353.495 -285.60839 -285.60839 10000 -14587.313 -14587.313 -14737.107 -14737.107 289.78668 289.78668 78379.368 78379.368 -367.25861 -367.25861 Loop time of 46.0382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.788 hours/ns, 21.721 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.239 | 45.239 | 45.239 | 0.0 | 98.26 Neigh | 0.38726 | 0.38726 | 0.38726 | 0.0 | 0.84 Comm | 0.077121 | 0.077121 | 0.077121 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31348 | 0.31348 | 0.31348 | 0.0 | 0.68 Other | | 0.02131 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612208 ave 612208 max 612208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612208 Ave neighs/atom = 153.052 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.155133605351, Press = -3.43207185145305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14587.313 -14587.313 -14737.107 -14737.107 289.78668 289.78668 78379.368 78379.368 -367.25861 -367.25861 11000 -14582.459 -14582.459 -14736.611 -14736.611 298.21891 298.21891 78346.829 78346.829 -167.15116 -167.15116 Loop time of 45.6054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.668 hours/ns, 21.927 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.77 | 44.77 | 44.77 | 0.0 | 98.17 Neigh | 0.33514 | 0.33514 | 0.33514 | 0.0 | 0.73 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32083 | 0.32083 | 0.32083 | 0.0 | 0.70 Other | | 0.06163 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613060 ave 613060 max 613060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613060 Ave neighs/atom = 153.265 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.077293046663, Press = 1.65837445189586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14582.459 -14582.459 -14736.611 -14736.611 298.21891 298.21891 78346.829 78346.829 -167.15116 -167.15116 12000 -14587.446 -14587.446 -14738.349 -14738.349 291.93213 291.93213 78199.923 78199.923 533.93613 533.93613 Loop time of 46.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.902 hours/ns, 21.531 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.535 | 45.535 | 45.535 | 0.0 | 98.04 Neigh | 0.30446 | 0.30446 | 0.30446 | 0.0 | 0.66 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.25 Output | 0.014447 | 0.014447 | 0.014447 | 0.0 | 0.03 Modify | 0.45286 | 0.45286 | 0.45286 | 0.0 | 0.98 Other | | 0.02139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612696 ave 612696 max 612696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612696 Ave neighs/atom = 153.174 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.940141834523, Press = -3.87698081352577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14587.446 -14587.446 -14738.349 -14738.349 291.93213 291.93213 78199.923 78199.923 533.93613 533.93613 13000 -14588.393 -14588.393 -14736.431 -14736.431 286.38955 286.38955 78428.498 78428.498 -530.71076 -530.71076 Loop time of 48.985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.607 hours/ns, 20.414 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.897 | 47.897 | 47.897 | 0.0 | 97.78 Neigh | 0.41603 | 0.41603 | 0.41603 | 0.0 | 0.85 Comm | 0.15742 | 0.15742 | 0.15742 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45356 | 0.45356 | 0.45356 | 0.0 | 0.93 Other | | 0.06139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611656 ave 611656 max 611656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611656 Ave neighs/atom = 152.914 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917997243272, Press = -5.3523650821969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14588.393 -14588.393 -14736.431 -14736.431 286.38955 286.38955 78428.498 78428.498 -530.71076 -530.71076 14000 -14582.128 -14582.128 -14734.419 -14734.419 294.6176 294.6176 78371.668 78371.668 20.390672 20.390672 Loop time of 44.1324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.284 | 43.284 | 43.284 | 0.0 | 98.08 Neigh | 0.36068 | 0.36068 | 0.36068 | 0.0 | 0.82 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33356 | 0.33356 | 0.33356 | 0.0 | 0.76 Other | | 0.02155 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613726 ave 613726 max 613726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613726 Ave neighs/atom = 153.431 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0088893825, Press = 1.08522880086527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14582.128 -14582.128 -14734.419 -14734.419 294.6176 294.6176 78371.668 78371.668 20.390672 20.390672 15000 -14575.302 -14575.302 -14730.917 -14730.917 301.04667 301.04667 78435.08 78435.08 155.0217 155.0217 Loop time of 40.9638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.379 hours/ns, 24.412 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.214 | 40.214 | 40.214 | 0.0 | 98.17 Neigh | 0.26354 | 0.26354 | 0.26354 | 0.0 | 0.64 Comm | 0.077131 | 0.077131 | 0.077131 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38718 | 0.38718 | 0.38718 | 0.0 | 0.95 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612342 ave 612342 max 612342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612342 Ave neighs/atom = 153.085 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.98850745589, Press = -0.345006242624466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14575.302 -14575.302 -14730.917 -14730.917 301.04667 301.04667 78435.08 78435.08 155.0217 155.0217 16000 -14580.904 -14580.904 -14733.081 -14733.081 294.39581 294.39581 78372.452 78372.452 78.062237 78.062237 Loop time of 45.6306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.675 hours/ns, 21.915 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.854 | 44.854 | 44.854 | 0.0 | 98.30 Neigh | 0.34448 | 0.34448 | 0.34448 | 0.0 | 0.75 Comm | 0.13643 | 0.13643 | 0.13643 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27423 | 0.27423 | 0.27423 | 0.0 | 0.60 Other | | 0.02097 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612268 ave 612268 max 612268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612268 Ave neighs/atom = 153.067 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.062950980668, Press = -4.48719935928265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14580.904 -14580.904 -14733.081 -14733.081 294.39581 294.39581 78372.452 78372.452 78.062237 78.062237 17000 -14585.011 -14585.011 -14735.356 -14735.356 290.85126 290.85126 78422.406 78422.406 -381.84726 -381.84726 Loop time of 50.2476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.958 hours/ns, 19.901 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.359 | 49.359 | 49.359 | 0.0 | 98.23 Neigh | 0.3801 | 0.3801 | 0.3801 | 0.0 | 0.76 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33064 | 0.33064 | 0.33064 | 0.0 | 0.66 Other | | 0.04116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613294 ave 613294 max 613294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613294 Ave neighs/atom = 153.323 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.125577018172, Press = -0.784642491043491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14585.011 -14585.011 -14735.356 -14735.356 290.85126 290.85126 78422.406 78422.406 -381.84726 -381.84726 18000 -14591.136 -14591.136 -14740.04 -14740.04 288.06504 288.06504 78154.871 78154.871 371.86818 371.86818 Loop time of 57.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.053 hours/ns, 17.304 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.781 | 56.781 | 56.781 | 0.0 | 98.25 Neigh | 0.46828 | 0.46828 | 0.46828 | 0.0 | 0.81 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3917 | 0.3917 | 0.3917 | 0.0 | 0.68 Other | | 0.04081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613786 ave 613786 max 613786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613786 Ave neighs/atom = 153.446 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042265920676, Press = -1.11917874571196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14591.136 -14591.136 -14740.04 -14740.04 288.06504 288.06504 78154.871 78154.871 371.86818 371.86818 19000 -14585.583 -14585.583 -14735.331 -14735.331 289.69887 289.69887 78310.967 78310.967 270.49971 270.49971 Loop time of 56.8158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.782 hours/ns, 17.601 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.646 | 55.646 | 55.646 | 0.0 | 97.94 Neigh | 0.48078 | 0.48078 | 0.48078 | 0.0 | 0.85 Comm | 0.19615 | 0.19615 | 0.19615 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43193 | 0.43193 | 0.43193 | 0.0 | 0.76 Other | | 0.06089 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613270 ave 613270 max 613270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613270 Ave neighs/atom = 153.317 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920820242866, Press = -0.558880694504013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14585.583 -14585.583 -14735.331 -14735.331 289.69887 289.69887 78310.967 78310.967 270.49971 270.49971 20000 -14585.317 -14585.317 -14735.243 -14735.243 290.04216 290.04216 78416.407 78416.407 -276.93598 -276.93598 Loop time of 60.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.820 hours/ns, 16.515 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.371 | 59.371 | 59.371 | 0.0 | 98.05 Neigh | 0.51939 | 0.51939 | 0.51939 | 0.0 | 0.86 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.25 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.45731 | 0.45731 | 0.45731 | 0.0 | 0.76 Other | | 0.05057 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611368 ave 611368 max 611368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611368 Ave neighs/atom = 152.842 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.977485569367, Press = -3.3639539813494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14585.317 -14585.317 -14735.243 -14735.243 290.04216 290.04216 78416.407 78416.407 -276.93598 -276.93598 21000 -14582.677 -14582.677 -14735.342 -14735.342 295.33959 295.33959 78474.062 78474.062 -639.65684 -639.65684 Loop time of 59.8286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.619 hours/ns, 16.714 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.716 | 58.716 | 58.716 | 0.0 | 98.14 Neigh | 0.53271 | 0.53271 | 0.53271 | 0.0 | 0.89 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38504 | 0.38504 | 0.38504 | 0.0 | 0.64 Other | | 0.06005 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612978 ave 612978 max 612978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612978 Ave neighs/atom = 153.244 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943019704539, Press = -0.931260359165683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14582.677 -14582.677 -14735.342 -14735.342 295.33959 295.33959 78474.062 78474.062 -639.65684 -639.65684 22000 -14585.739 -14585.739 -14737.718 -14737.718 294.01356 294.01356 78299.806 78299.806 4.023291 4.023291 Loop time of 58.8801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.467 ns/day, 16.356 hours/ns, 16.984 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.902 | 57.902 | 57.902 | 0.0 | 98.34 Neigh | 0.51686 | 0.51686 | 0.51686 | 0.0 | 0.88 Comm | 0.074988 | 0.074988 | 0.074988 | 0.0 | 0.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.3458 | 0.3458 | 0.3458 | 0.0 | 0.59 Other | | 0.04013 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612550 ave 612550 max 612550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612550 Ave neighs/atom = 153.137 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.93607336161, Press = -2.3758623302605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14585.739 -14585.739 -14737.718 -14737.718 294.01356 294.01356 78299.806 78299.806 4.023291 4.023291 23000 -14588.456 -14588.456 -14736.177 -14736.177 285.77578 285.77578 78525.984 78525.984 -973.81451 -973.81451 Loop time of 56.5571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.710 hours/ns, 17.681 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.571 | 55.571 | 55.571 | 0.0 | 98.26 Neigh | 0.41454 | 0.41454 | 0.41454 | 0.0 | 0.73 Comm | 0.094748 | 0.094748 | 0.094748 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41678 | 0.41678 | 0.41678 | 0.0 | 0.74 Other | | 0.06018 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611374 ave 611374 max 611374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611374 Ave neighs/atom = 152.844 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.955038526901, Press = -1.4346985092048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14588.456 -14588.456 -14736.177 -14736.177 285.77578 285.77578 78525.984 78525.984 -973.81451 -973.81451 24000 -14577.69 -14577.69 -14731.643 -14731.643 297.83287 297.83287 78430.989 78430.989 26.955612 26.955612 Loop time of 53.429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.841 hours/ns, 18.716 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.502 | 52.502 | 52.502 | 0.0 | 98.26 Neigh | 0.43595 | 0.43595 | 0.43595 | 0.0 | 0.82 Comm | 0.069957 | 0.069957 | 0.069957 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38131 | 0.38131 | 0.38131 | 0.0 | 0.71 Other | | 0.0401 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612998 ave 612998 max 612998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612998 Ave neighs/atom = 153.25 Neighbor list builds = 11 Dangerous builds = 0 if "${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 78347.0074948708 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0