# 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 ${latticeconst_converted} lattice bcc 4.73294612765312 Lattice spacing in x,y,z = 4.7329461 4.7329461 4.7329461 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (47.329461 47.329461 47.329461) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (47.329461 47.329461 47.329461) create_atoms CPU = 0.000 seconds variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 kim interactions Ba #=== BEGIN kim interactions ================================== pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ba #=== END kim interactions ==================================== 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 0.01*${_u_time} variable Tdamp_converted equal 0.01*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 0.1*${_u_time} variable Pdamp_converted equal 0.1*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 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 1000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 1000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 1000 # 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 - 1.0" variable T_up equal "293.15 + 1.0" variable P_low equal "0.0 - 5.0" variable P_up equal "0.0 + 5.0" # 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 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_959249795837_003#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.058 | 9.058 | 9.058 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 -30447.49 -30447.49 -30526.457 -30526.457 305.60799 305.60799 105710.72 105710.72 -493.30558 -493.30558 Loop time of 9.15141 on 1 procs for 1000 steps with 2000 atoms Performance: 9.441 ns/day, 2.542 hours/ns, 109.273 timesteps/s, 218.546 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9751 | 8.9751 | 8.9751 | 0.0 | 98.07 Neigh | 0.061536 | 0.061536 | 0.061536 | 0.0 | 0.67 Comm | 0.039516 | 0.039516 | 0.039516 | 0.0 | 0.43 Output | 6.0653e-05 | 6.0653e-05 | 6.0653e-05 | 0.0 | 0.00 Modify | 0.065047 | 0.065047 | 0.065047 | 0.0 | 0.71 Other | | 0.01012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708 ave 10708 max 10708 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: 1.36286e+06 ave 1.36286e+06 max 1.36286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362856 Ave neighs/atom = 681.428 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 = ${P}" flag: Temp = 302.313544606082, Press = 48.6500149739908 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.68 | 8.68 | 8.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30447.49 -30447.49 -30526.457 -30526.457 305.60799 305.60799 105710.72 105710.72 -493.30558 -493.30558 2000 -30706.829 -30706.829 -30781.978 -30781.978 290.83638 290.83638 105290.23 105290.23 -743.76672 -743.76672 Loop time of 8.96882 on 1 procs for 1000 steps with 2000 atoms Performance: 9.633 ns/day, 2.491 hours/ns, 111.497 timesteps/s, 222.995 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 97.66 Neigh | 0.099897 | 0.099897 | 0.099897 | 0.0 | 1.11 Comm | 0.037736 | 0.037736 | 0.037736 | 0.0 | 0.42 Output | 4.4183e-05 | 4.4183e-05 | 4.4183e-05 | 0.0 | 0.00 Modify | 0.062745 | 0.062745 | 0.062745 | 0.0 | 0.70 Other | | 0.009448 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11031 ave 11031 max 11031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37186e+06 ave 1.37186e+06 max 1.37186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371864 Ave neighs/atom = 685.932 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.993989247116, Press = 9.50690737714088 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30706.829 -30706.829 -30781.978 -30781.978 290.83638 290.83638 105290.23 105290.23 -743.76672 -743.76672 3000 -30760.998 -30760.998 -30836.868 -30836.868 293.62215 293.62215 105203.36 105203.36 -1779.3443 -1779.3443 Loop time of 10.5317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.204 ns/day, 2.925 hours/ns, 94.951 timesteps/s, 189.902 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.265 | 10.265 | 10.265 | 0.0 | 97.47 Neigh | 0.13562 | 0.13562 | 0.13562 | 0.0 | 1.29 Comm | 0.045775 | 0.045775 | 0.045775 | 0.0 | 0.43 Output | 4.4774e-05 | 4.4774e-05 | 4.4774e-05 | 0.0 | 0.00 Modify | 0.074228 | 0.074228 | 0.074228 | 0.0 | 0.70 Other | | 0.01131 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11065 ave 11065 max 11065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37211e+06 ave 1.37211e+06 max 1.37211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372106 Ave neighs/atom = 686.053 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.47592728348, Press = -21.0992498220881 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30760.998 -30760.998 -30836.868 -30836.868 293.62215 293.62215 105203.36 105203.36 -1779.3443 -1779.3443 4000 -30745.788 -30745.788 -30821.769 -30821.769 294.05478 294.05478 105138.01 105138.01 1922.983 1922.983 Loop time of 9.45629 on 1 procs for 1000 steps with 2000 atoms Performance: 9.137 ns/day, 2.627 hours/ns, 105.750 timesteps/s, 211.499 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3387 | 9.3387 | 9.3387 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040424 | 0.040424 | 0.040424 | 0.0 | 0.43 Output | 5.2508e-05 | 5.2508e-05 | 5.2508e-05 | 0.0 | 0.00 Modify | 0.067449 | 0.067449 | 0.067449 | 0.0 | 0.71 Other | | 0.009657 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11092 ave 11092 max 11092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37136e+06 ave 1.37136e+06 max 1.37136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371360 Ave neighs/atom = 685.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.584473791492, Press = 2.93381422547688 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30745.788 -30745.788 -30821.769 -30821.769 294.05478 294.05478 105138.01 105138.01 1922.983 1922.983 5000 -30749.762 -30749.762 -30825.695 -30825.695 293.86826 293.86826 105224.85 105224.85 -1461.5647 -1461.5647 Loop time of 8.371 on 1 procs for 1000 steps with 2000 atoms Performance: 10.321 ns/day, 2.325 hours/ns, 119.460 timesteps/s, 238.920 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2674 | 8.2674 | 8.2674 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035267 | 0.035267 | 0.035267 | 0.0 | 0.42 Output | 4.6096e-05 | 4.6096e-05 | 4.6096e-05 | 0.0 | 0.00 Modify | 0.059238 | 0.059238 | 0.059238 | 0.0 | 0.71 Other | | 0.009048 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11050 ave 11050 max 11050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37064e+06 ave 1.37064e+06 max 1.37064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370642 Ave neighs/atom = 685.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.00249407459, Press = 4.51985566419885 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30749.762 -30749.762 -30825.695 -30825.695 293.86826 293.86826 105224.85 105224.85 -1461.5647 -1461.5647 6000 -30760.954 -30760.954 -30836.772 -30836.772 293.42103 293.42103 105149.57 105149.57 140.57872 140.57872 Loop time of 9.18184 on 1 procs for 1000 steps with 2000 atoms Performance: 9.410 ns/day, 2.551 hours/ns, 108.911 timesteps/s, 217.821 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0673 | 9.0673 | 9.0673 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038885 | 0.038885 | 0.038885 | 0.0 | 0.42 Output | 5.8059e-05 | 5.8059e-05 | 5.8059e-05 | 0.0 | 0.00 Modify | 0.065749 | 0.065749 | 0.065749 | 0.0 | 0.72 Other | | 0.009804 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11093 ave 11093 max 11093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37058e+06 ave 1.37058e+06 max 1.37058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370582 Ave neighs/atom = 685.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.616338726127, Press = -3.03080445510925 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30760.954 -30760.954 -30836.772 -30836.772 293.42103 293.42103 105149.57 105149.57 140.57872 140.57872 7000 -30760.26 -30760.26 -30836.374 -30836.374 294.56744 294.56744 105140.45 105140.45 500.47251 500.47251 Loop time of 8.70424 on 1 procs for 1000 steps with 2000 atoms Performance: 9.926 ns/day, 2.418 hours/ns, 114.887 timesteps/s, 229.773 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5964 | 8.5964 | 8.5964 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036791 | 0.036791 | 0.036791 | 0.0 | 0.42 Output | 0.00012566 | 0.00012566 | 0.00012566 | 0.0 | 0.00 Modify | 0.061898 | 0.061898 | 0.061898 | 0.0 | 0.71 Other | | 0.009022 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37011e+06 ave 1.37011e+06 max 1.37011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370106 Ave neighs/atom = 685.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.367867317326, Press = 2.20410597283089 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30760.26 -30760.26 -30836.374 -30836.374 294.56744 294.56744 105140.45 105140.45 500.47251 500.47251 8000 -30756.182 -30756.182 -30832.63 -30832.63 295.86125 295.86125 105263.21 105263.21 -3338.6506 -3338.6506 Loop time of 8.126 on 1 procs for 1000 steps with 2000 atoms Performance: 10.633 ns/day, 2.257 hours/ns, 123.062 timesteps/s, 246.124 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0255 | 8.0255 | 8.0255 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034327 | 0.034327 | 0.034327 | 0.0 | 0.42 Output | 4.1007e-05 | 4.1007e-05 | 4.1007e-05 | 0.0 | 0.00 Modify | 0.057566 | 0.057566 | 0.057566 | 0.0 | 0.71 Other | | 0.008518 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11060 ave 11060 max 11060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37022e+06 ave 1.37022e+06 max 1.37022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370218 Ave neighs/atom = 685.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.302270224527, Press = -5.75428965921816 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30756.182 -30756.182 -30832.63 -30832.63 295.86125 295.86125 105263.21 105263.21 -3338.6506 -3338.6506 9000 -30755.067 -30755.067 -30829.64 -30829.64 288.60513 288.60513 105085.34 105085.34 3026.1184 3026.1184 Loop time of 7.6951 on 1 procs for 1000 steps with 2000 atoms Performance: 11.228 ns/day, 2.138 hours/ns, 129.953 timesteps/s, 259.906 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5997 | 7.5997 | 7.5997 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032652 | 0.032652 | 0.032652 | 0.0 | 0.42 Output | 3.6559e-05 | 3.6559e-05 | 3.6559e-05 | 0.0 | 0.00 Modify | 0.054563 | 0.054563 | 0.054563 | 0.0 | 0.71 Other | | 0.008149 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11064 ave 11064 max 11064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36877e+06 ave 1.36877e+06 max 1.36877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368768 Ave neighs/atom = 684.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.193078968282, Press = -0.874818926628309 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30755.067 -30755.067 -30829.64 -30829.64 288.60513 288.60513 105085.34 105085.34 3026.1184 3026.1184 10000 -30754.225 -30754.225 -30830.991 -30830.991 297.09453 297.09453 105187.97 105187.97 -839.76911 -839.76911 Loop time of 7.70597 on 1 procs for 1000 steps with 2000 atoms Performance: 11.212 ns/day, 2.141 hours/ns, 129.769 timesteps/s, 259.539 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6106 | 7.6106 | 7.6106 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032629 | 0.032629 | 0.032629 | 0.0 | 0.42 Output | 4.0606e-05 | 4.0606e-05 | 4.0606e-05 | 0.0 | 0.00 Modify | 0.054599 | 0.054599 | 0.054599 | 0.0 | 0.71 Other | | 0.008092 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11076 ave 11076 max 11076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3718e+06 ave 1.3718e+06 max 1.3718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371804 Ave neighs/atom = 685.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 105204.227035017 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0