# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.5721513450145785*${_u_distance} variable latticeconst_converted equal 5.5721513450145785*1 lattice fcc ${latticeconst_converted} lattice fcc 5.57215134501458 Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000467062 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 173009.006140434 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(1*1*${_u_distance}) variable V0_metal equal 173009.006140434/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 173009.006140434*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 173009.006140434 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.0067 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7166.9442 -7166.9442 -7328.815 -7328.815 313.15 313.15 173009.01 173009.01 999.34896 999.34896 1000 -6988.8281 -6988.8281 -7153.0324 -7153.0324 317.66434 317.66434 177271.78 177271.78 -389.15684 -389.15684 Loop time of 71.571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.881 hours/ns, 13.972 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.338 | 70.338 | 70.338 | 0.0 | 98.28 Neigh | 0.63371 | 0.63371 | 0.63371 | 0.0 | 0.89 Comm | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.37176 | 0.37176 | 0.37176 | 0.0 | 0.52 Other | | 0.07718 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51584e+06 ave 1.51584e+06 max 1.51584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515842 Ave neighs/atom = 378.961 Neighbor list builds = 8 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6988.8281 -6988.8281 -7153.0324 -7153.0324 317.66434 317.66434 177271.78 177271.78 -389.15684 -389.15684 2000 -7009.7455 -7009.7455 -7164.8821 -7164.8821 300.12223 300.12223 176345.42 176345.42 195.16724 195.16724 Loop time of 69.7794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.383 hours/ns, 14.331 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.694 | 68.694 | 68.694 | 0.0 | 98.44 Neigh | 0.57174 | 0.57174 | 0.57174 | 0.0 | 0.82 Comm | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32291 | 0.32291 | 0.32291 | 0.0 | 0.46 Other | | 0.04176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51717e+06 ave 1.51717e+06 max 1.51717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517166 Ave neighs/atom = 379.291 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7009.7455 -7009.7455 -7164.8821 -7164.8821 300.12223 300.12223 176345.42 176345.42 195.16724 195.16724 3000 -6990.9975 -6990.9975 -7156.645 -7156.645 320.45632 320.45632 176906.61 176906.61 -103.51445 -103.51445 Loop time of 68.812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.114 hours/ns, 14.532 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.674 | 67.674 | 67.674 | 0.0 | 98.35 Neigh | 0.53284 | 0.53284 | 0.53284 | 0.0 | 0.77 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41483 | 0.41483 | 0.41483 | 0.0 | 0.60 Other | | 0.04148 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51567e+06 ave 1.51567e+06 max 1.51567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515670 Ave neighs/atom = 378.918 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6990.9975 -6990.9975 -7156.645 -7156.645 320.45632 320.45632 176906.61 176906.61 -103.51445 -103.51445 4000 -7003.5044 -7003.5044 -7164.3316 -7164.3316 311.13129 311.13129 176491.44 176491.44 107.57602 107.57602 Loop time of 65.7583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.266 hours/ns, 15.207 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.856 | 64.856 | 64.856 | 0.0 | 98.63 Neigh | 0.43752 | 0.43752 | 0.43752 | 0.0 | 0.67 Comm | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21457 | 0.21457 | 0.21457 | 0.0 | 0.33 Other | | 0.08163 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51727e+06 ave 1.51727e+06 max 1.51727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517270 Ave neighs/atom = 379.317 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7003.5044 -7003.5044 -7164.3316 -7164.3316 311.13129 311.13129 176491.44 176491.44 107.57602 107.57602 5000 -6999.717 -6999.717 -7159.3493 -7159.3493 308.81953 308.81953 176833.3 176833.3 -124.91153 -124.91153 Loop time of 66.9517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.598 hours/ns, 14.936 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.123 | 66.123 | 66.123 | 0.0 | 98.76 Neigh | 0.50239 | 0.50239 | 0.50239 | 0.0 | 0.75 Comm | 0.085625 | 0.085625 | 0.085625 | 0.0 | 0.13 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.19877 | 0.19877 | 0.19877 | 0.0 | 0.30 Other | | 0.04152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51637e+06 ave 1.51637e+06 max 1.51637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516368 Ave neighs/atom = 379.092 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.313851639713, Press = -18.0086085746216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6999.717 -6999.717 -7159.3493 -7159.3493 308.81953 308.81953 176833.3 176833.3 -124.91153 -124.91153 6000 -6996.5719 -6996.5719 -7161.7807 -7161.7807 319.6076 319.6076 176408.94 176408.94 247.29137 247.29137 Loop time of 75.0353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.843 hours/ns, 13.327 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.788 | 73.788 | 73.788 | 0.0 | 98.34 Neigh | 0.69603 | 0.69603 | 0.69603 | 0.0 | 0.93 Comm | 0.12889 | 0.12889 | 0.12889 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40135 | 0.40135 | 0.40135 | 0.0 | 0.53 Other | | 0.02153 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51816e+06 ave 1.51816e+06 max 1.51816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518160 Ave neighs/atom = 379.54 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.709571453249, Press = -11.4913070958018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6996.5719 -6996.5719 -7161.7807 -7161.7807 319.6076 319.6076 176408.94 176408.94 247.29137 247.29137 7000 -7000.1641 -7000.1641 -7162.3871 -7162.3871 313.83155 313.83155 177098.79 177098.79 -396.50573 -396.50573 Loop time of 76.3063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.196 hours/ns, 13.105 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.202 | 75.202 | 75.202 | 0.0 | 98.55 Neigh | 0.60654 | 0.60654 | 0.60654 | 0.0 | 0.79 Comm | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29701 | 0.29701 | 0.29701 | 0.0 | 0.39 Other | | 0.04136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51832e+06 ave 1.51832e+06 max 1.51832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518324 Ave neighs/atom = 379.581 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164381974931, Press = 3.14009568649009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7000.1641 -7000.1641 -7162.3871 -7162.3871 313.83155 313.83155 177098.79 177098.79 -396.50573 -396.50573 8000 -6989.2703 -6989.2703 -7155.0889 -7155.0889 320.78736 320.78736 176515.14 176515.14 260.70445 260.70445 Loop time of 79.6123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.115 hours/ns, 12.561 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.267 | 78.267 | 78.267 | 0.0 | 98.31 Neigh | 0.7424 | 0.7424 | 0.7424 | 0.0 | 0.93 Comm | 0.19961 | 0.19961 | 0.19961 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35157 | 0.35157 | 0.35157 | 0.0 | 0.44 Other | | 0.05153 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51481e+06 ave 1.51481e+06 max 1.51481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514806 Ave neighs/atom = 378.702 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.706423854426, Press = -3.4801267503166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6989.2703 -6989.2703 -7155.0889 -7155.0889 320.78736 320.78736 176515.14 176515.14 260.70445 260.70445 9000 -7001.3089 -7001.3089 -7163.5026 -7163.5026 313.77472 313.77472 176757.78 176757.78 -112.10696 -112.10696 Loop time of 88.7735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.659 hours/ns, 11.265 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.247 | 87.247 | 87.247 | 0.0 | 98.28 Neigh | 0.76748 | 0.76748 | 0.76748 | 0.0 | 0.86 Comm | 0.21447 | 0.21447 | 0.21447 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48239 | 0.48239 | 0.48239 | 0.0 | 0.54 Other | | 0.06201 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5178e+06 ave 1.5178e+06 max 1.5178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517796 Ave neighs/atom = 379.449 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.075126465967, Press = -0.245030590387189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7001.3089 -7001.3089 -7163.5026 -7163.5026 313.77472 313.77472 176757.78 176757.78 -112.10696 -112.10696 10000 -6997.3078 -6997.3078 -7159.2007 -7159.2007 313.19289 313.19289 176580.69 176580.69 110.6579 110.6579 Loop time of 82.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.869 hours/ns, 12.147 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.082 | 81.082 | 81.082 | 0.0 | 98.49 Neigh | 0.67378 | 0.67378 | 0.67378 | 0.0 | 0.82 Comm | 0.20976 | 0.20976 | 0.20976 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34039 | 0.34039 | 0.34039 | 0.0 | 0.41 Other | | 0.02132 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51619e+06 ave 1.51619e+06 max 1.51619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516192 Ave neighs/atom = 379.048 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.682887730597, Press = -1.3241855496034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6997.3078 -6997.3078 -7159.2007 -7159.2007 313.19289 313.19289 176580.69 176580.69 110.6579 110.6579 11000 -7003.7817 -7003.7817 -7164.767 -7164.767 311.43686 311.43686 176836.3 176836.3 -201.56513 -201.56513 Loop time of 82.5754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.938 hours/ns, 12.110 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.475 | 81.475 | 81.475 | 0.0 | 98.67 Neigh | 0.62885 | 0.62885 | 0.62885 | 0.0 | 0.76 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3008 | 0.3008 | 0.3008 | 0.0 | 0.36 Other | | 0.02156 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5182e+06 ave 1.5182e+06 max 1.5182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518204 Ave neighs/atom = 379.551 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 176677.977185942 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0