# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.732946127653122*${_u_distance} variable latticeconst_converted equal 4.732946127653122*1 lattice bcc ${latticeconst_converted} lattice bcc 4.73294612765312 Lattice spacing in x,y,z = 4.73295 4.73295 4.73295 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (47.3295 47.3295 47.3295) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000291824 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ba mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 106021.680448174 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 106021.680448174*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 106021.680448174 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.057 | 9.057 | 9.057 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30172.022 -30172.022 -30247.769 -30247.769 293.15 293.15 106021.68 106021.68 763.11154 763.11154 1000 -30392.134 -30392.134 -30510.327 -30510.327 457.41723 457.41723 105701.9 105701.9 1771.2062 1771.2062 Loop time of 16.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.098 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.558 | 16.558 | 16.558 | 0.0 | 97.85 Neigh | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.76 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.71 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.099858 | 0.099858 | 0.099858 | 0.0 | 0.59 Other | | 0.01477 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10707 ave 10707 max 10707 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: 1.36342e+06 ave 1.36342e+06 max 1.36342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1363420 Ave neighs/atom = 681.71 Neighbor list builds = 2 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.06 | 9.06 | 9.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30392.134 -30392.134 -30510.327 -30510.327 457.41723 457.41723 105701.9 105701.9 1771.2062 1771.2062 2000 -30668.627 -30668.627 -30744.641 -30744.641 294.184 294.184 105385.15 105385.15 -1022.1128 -1022.1128 Loop time of 17.4416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.954 ns/day, 4.845 hours/ns, 57.334 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.961 | 16.961 | 16.961 | 0.0 | 97.24 Neigh | 0.21548 | 0.21548 | 0.21548 | 0.0 | 1.24 Comm | 0.06159 | 0.06159 | 0.06159 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18958 | 0.18958 | 0.18958 | 0.0 | 1.09 Other | | 0.01444 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10982 ave 10982 max 10982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36822e+06 ave 1.36822e+06 max 1.36822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368222 Ave neighs/atom = 684.111 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30668.627 -30668.627 -30744.641 -30744.641 294.184 294.184 105385.15 105385.15 -1022.1128 -1022.1128 3000 -30703.479 -30703.479 -30772.867 -30772.867 268.53749 268.53749 105285.58 105285.58 -30.983218 -30.983218 Loop time of 17.739 on 1 procs for 1000 steps with 2000 atoms Performance: 4.871 ns/day, 4.927 hours/ns, 56.373 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.369 | 17.369 | 17.369 | 0.0 | 97.91 Neigh | 0.085926 | 0.085926 | 0.085926 | 0.0 | 0.48 Comm | 0.090523 | 0.090523 | 0.090523 | 0.0 | 0.51 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17919 | 0.17919 | 0.17919 | 0.0 | 1.01 Other | | 0.01454 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10962 ave 10962 max 10962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37002e+06 ave 1.37002e+06 max 1.37002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370020 Ave neighs/atom = 685.01 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30703.479 -30703.479 -30772.867 -30772.867 268.53749 268.53749 105285.58 105285.58 -30.983218 -30.983218 4000 -30739.905 -30739.905 -30816.044 -30816.044 294.6685 294.6685 105178.13 105178.13 873.33018 873.33018 Loop time of 17.5939 on 1 procs for 1000 steps with 2000 atoms Performance: 4.911 ns/day, 4.887 hours/ns, 56.838 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.241 | 17.241 | 17.241 | 0.0 | 97.99 Neigh | 0.09881 | 0.09881 | 0.09881 | 0.0 | 0.56 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.79 Other | | 0.0146 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11041 ave 11041 max 11041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37166e+06 ave 1.37166e+06 max 1.37166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371660 Ave neighs/atom = 685.83 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30739.905 -30739.905 -30816.044 -30816.044 294.6685 294.6685 105178.13 105178.13 873.33018 873.33018 5000 -30747.369 -30747.369 -30821.844 -30821.844 288.22786 288.22786 105202.91 105202.91 -741.75141 -741.75141 Loop time of 17.3962 on 1 procs for 1000 steps with 2000 atoms Performance: 4.967 ns/day, 4.832 hours/ns, 57.484 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.08 | 17.08 | 17.08 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1401 | 0.1401 | 0.1401 | 0.0 | 0.81 Other | | 0.01476 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11039 ave 11039 max 11039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37011e+06 ave 1.37011e+06 max 1.37011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370106 Ave neighs/atom = 685.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 282.690312312799, Press = 10.2373644106334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30747.369 -30747.369 -30821.844 -30821.844 288.22786 288.22786 105202.91 105202.91 -741.75141 -741.75141 6000 -30739.596 -30739.596 -30815.434 -30815.434 293.50174 293.50174 105187.63 105187.63 574.93578 574.93578 Loop time of 16.6963 on 1 procs for 1000 steps with 2000 atoms Performance: 5.175 ns/day, 4.638 hours/ns, 59.894 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.307 | 16.307 | 16.307 | 0.0 | 97.67 Neigh | 0.072245 | 0.072245 | 0.072245 | 0.0 | 0.43 Comm | 0.14076 | 0.14076 | 0.14076 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.85 Other | | 0.03441 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11041 ave 11041 max 11041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37062e+06 ave 1.37062e+06 max 1.37062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370622 Ave neighs/atom = 685.311 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.88529930841, Press = 1.74254469734285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30739.596 -30739.596 -30815.434 -30815.434 293.50174 293.50174 105187.63 105187.63 574.93578 574.93578 7000 -30745.799 -30745.799 -30821.236 -30821.236 291.9508 291.9508 105162.21 105162.21 1417.5388 1417.5388 Loop time of 18.1803 on 1 procs for 1000 steps with 2000 atoms Performance: 4.752 ns/day, 5.050 hours/ns, 55.005 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 17.846 | 17.846 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1971 | 0.1971 | 0.1971 | 0.0 | 1.08 Other | | 0.01487 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11047 ave 11047 max 11047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37012e+06 ave 1.37012e+06 max 1.37012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370122 Ave neighs/atom = 685.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.577689128366, Press = 1.99701920469293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30745.799 -30745.799 -30821.236 -30821.236 291.9508 291.9508 105162.21 105162.21 1417.5388 1417.5388 8000 -30742.745 -30742.745 -30821.863 -30821.863 306.19432 306.19432 105224.44 105224.44 -716.04714 -716.04714 Loop time of 13.6411 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.308 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.75 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.91 Other | | 0.0349 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11037 ave 11037 max 11037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37117e+06 ave 1.37117e+06 max 1.37117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371166 Ave neighs/atom = 685.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81239111878, Press = 3.16526065443121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30742.745 -30742.745 -30821.863 -30821.863 306.19432 306.19432 105224.44 105224.44 -716.04714 -716.04714 9000 -30746.959 -30746.959 -30821.327 -30821.327 287.81082 287.81082 105205.26 105205.26 -413.40673 -413.40673 Loop time of 16.9998 on 1 procs for 1000 steps with 2000 atoms Performance: 5.082 ns/day, 4.722 hours/ns, 58.824 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.742 | 16.742 | 16.742 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080638 | 0.080638 | 0.080638 | 0.0 | 0.47 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14223 | 0.14223 | 0.14223 | 0.0 | 0.84 Other | | 0.03458 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11027 ave 11027 max 11027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37015e+06 ave 1.37015e+06 max 1.37015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370148 Ave neighs/atom = 685.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.021342273599, Press = -0.710629991172886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30746.959 -30746.959 -30821.327 -30821.327 287.81082 287.81082 105205.26 105205.26 -413.40673 -413.40673 10000 -30746.267 -30746.267 -30821.834 -30821.834 292.45054 292.45054 105203.81 105203.81 -244.67815 -244.67815 Loop time of 16.8694 on 1 procs for 1000 steps with 2000 atoms Performance: 5.122 ns/day, 4.686 hours/ns, 59.279 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.632 | 16.632 | 16.632 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080836 | 0.080836 | 0.080836 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14213 | 0.14213 | 0.14213 | 0.0 | 0.84 Other | | 0.01465 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11038 ave 11038 max 11038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37035e+06 ave 1.37035e+06 max 1.37035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370350 Ave neighs/atom = 685.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.050203659175, Press = 0.72393754509611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30746.267 -30746.267 -30821.834 -30821.834 292.45054 292.45054 105203.81 105203.81 -244.67815 -244.67815 11000 -30743.972 -30743.972 -30822.262 -30822.262 302.99227 302.99227 105156.31 105156.31 1504.0568 1504.0568 Loop time of 17.5818 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.877 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.70 Other | | 0.01494 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11051 ave 11051 max 11051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37147e+06 ave 1.37147e+06 max 1.37147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371474 Ave neighs/atom = 685.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.006973140531, Press = 3.28869011470015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30743.972 -30743.972 -30822.262 -30822.262 302.99227 302.99227 105156.31 105156.31 1504.0568 1504.0568 12000 -30746.311 -30746.311 -30819.008 -30819.008 281.34517 281.34517 105299.1 105299.1 -3369.584 -3369.584 Loop time of 17.4943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.162 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.18 | 17.18 | 17.18 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085963 | 0.085963 | 0.085963 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21365 | 0.21365 | 0.21365 | 0.0 | 1.22 Other | | 0.01478 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11037 ave 11037 max 11037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37086e+06 ave 1.37086e+06 max 1.37086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370860 Ave neighs/atom = 685.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.07402961164, Press = -0.412913831072716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30746.311 -30746.311 -30819.008 -30819.008 281.34517 281.34517 105299.1 105299.1 -3369.584 -3369.584 13000 -30744.676 -30744.676 -30820.804 -30820.804 294.62455 294.62455 105140.08 105140.08 2168.898 2168.898 Loop time of 11.8358 on 1 procs for 1000 steps with 2000 atoms Performance: 7.300 ns/day, 3.288 hours/ns, 84.490 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.644 | 11.644 | 11.644 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09392 | 0.09392 | 0.09392 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082891 | 0.082891 | 0.082891 | 0.0 | 0.70 Other | | 0.0152 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11025 ave 11025 max 11025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36882e+06 ave 1.36882e+06 max 1.36882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368822 Ave neighs/atom = 684.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.061719991166, Press = 0.568147676274853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30744.676 -30744.676 -30820.804 -30820.804 294.62455 294.62455 105140.08 105140.08 2168.898 2168.898 14000 -30744.404 -30744.404 -30820.601 -30820.601 294.88886 294.88886 105212.25 105212.25 -490.25357 -490.25357 Loop time of 14.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.441 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.302 | 14.302 | 14.302 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15308 | 0.15308 | 0.15308 | 0.0 | 1.05 Other | | 0.03485 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11039 ave 11039 max 11039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37084e+06 ave 1.37084e+06 max 1.37084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370842 Ave neighs/atom = 685.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120051683237, Press = 1.94392532776541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -30744.404 -30744.404 -30820.601 -30820.601 294.88886 294.88886 105212.25 105212.25 -490.25357 -490.25357 15000 -30745.08 -30745.08 -30819.62 -30819.62 288.47612 288.47612 105213.6 105213.6 -544.94972 -544.94972 Loop time of 15.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 5.750 ns/day, 4.174 hours/ns, 66.553 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.95 Other | | 0.05464 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048 ave 11048 max 11048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37062e+06 ave 1.37062e+06 max 1.37062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370618 Ave neighs/atom = 685.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 105198.349912413 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0