# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 1.0" variable T_up equal "273.15 + 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 -30177.19 -30177.19 -30247.769 -30247.769 273.15 273.15 106021.68 106021.68 711.04822 711.04822 1000 -30456.265 -30456.265 -30530.101 -30530.101 285.75229 285.75229 105690.37 105690.37 -124.50742 -124.50742 Loop time of 9.57501 on 1 procs for 1000 steps with 2000 atoms Performance: 9.023 ns/day, 2.660 hours/ns, 104.439 timesteps/s, 208.877 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3898 | 9.3898 | 9.3898 | 0.0 | 98.07 Neigh | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.65 Comm | 0.041851 | 0.041851 | 0.041851 | 0.0 | 0.44 Output | 7.2205e-05 | 7.2205e-05 | 7.2205e-05 | 0.0 | 0.00 Modify | 0.069672 | 0.069672 | 0.069672 | 0.0 | 0.73 Other | | 0.01162 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10700 ave 10700 max 10700 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: 1.36305e+06 ave 1.36305e+06 max 1.36305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1363050 Ave neighs/atom = 681.525 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 = ${P}" flag: Temp = 282.448006062043, Press = 71.3412782445738 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.68 | 8.68 | 8.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30456.265 -30456.265 -30530.101 -30530.101 285.75229 285.75229 105690.37 105690.37 -124.50742 -124.50742 2000 -30727.188 -30727.188 -30798.044 -30798.044 274.22297 274.22297 105187.94 105187.94 1297.0578 1297.0578 Loop time of 9.22208 on 1 procs for 1000 steps with 2000 atoms Performance: 9.369 ns/day, 2.562 hours/ns, 108.435 timesteps/s, 216.871 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0071 | 9.0071 | 9.0071 | 0.0 | 97.67 Neigh | 0.10018 | 0.10018 | 0.10018 | 0.0 | 1.09 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 0.43 Output | 6.2587e-05 | 6.2587e-05 | 6.2587e-05 | 0.0 | 0.00 Modify | 0.065386 | 0.065386 | 0.065386 | 0.0 | 0.71 Other | | 0.01001 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11022 ave 11022 max 11022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37188e+06 ave 1.37188e+06 max 1.37188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371880 Ave neighs/atom = 685.94 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 278.796308546449, Press = 14.5160088936186 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30727.188 -30727.188 -30798.044 -30798.044 274.22297 274.22297 105187.94 105187.94 1297.0578 1297.0578 3000 -30777.534 -30777.534 -30847.751 -30847.751 271.74677 271.74677 105141.54 105141.54 -635.61 -635.61 Loop time of 8.83344 on 1 procs for 1000 steps with 2000 atoms Performance: 9.781 ns/day, 2.454 hours/ns, 113.206 timesteps/s, 226.412 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.627 | 8.627 | 8.627 | 0.0 | 97.66 Neigh | 0.097759 | 0.097759 | 0.097759 | 0.0 | 1.11 Comm | 0.037471 | 0.037471 | 0.037471 | 0.0 | 0.42 Output | 6.926e-05 | 6.926e-05 | 6.926e-05 | 0.0 | 0.00 Modify | 0.062109 | 0.062109 | 0.062109 | 0.0 | 0.70 Other | | 0.009083 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11064 ave 11064 max 11064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37198e+06 ave 1.37198e+06 max 1.37198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371984 Ave neighs/atom = 685.992 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.87973959843, Press = 11.7165238083969 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30777.534 -30777.534 -30847.751 -30847.751 271.74677 271.74677 105141.54 105141.54 -635.61 -635.61 4000 -30759.696 -30759.696 -30830.126 -30830.126 272.57313 272.57313 105216.89 105216.89 -1901.2447 -1901.2447 Loop time of 8.19284 on 1 procs for 1000 steps with 2000 atoms Performance: 10.546 ns/day, 2.276 hours/ns, 122.058 timesteps/s, 244.116 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0613 | 8.0613 | 8.0613 | 0.0 | 98.39 Neigh | 0.030024 | 0.030024 | 0.030024 | 0.0 | 0.37 Comm | 0.034688 | 0.034688 | 0.034688 | 0.0 | 0.42 Output | 4.7909e-05 | 4.7909e-05 | 4.7909e-05 | 0.0 | 0.00 Modify | 0.058117 | 0.058117 | 0.058117 | 0.0 | 0.71 Other | | 0.008643 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11070 ave 11070 max 11070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37172e+06 ave 1.37172e+06 max 1.37172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371720 Ave neighs/atom = 685.86 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.491398571984, Press = -3.48700729140545 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30759.696 -30759.696 -30830.126 -30830.126 272.57313 272.57313 105216.89 105216.89 -1901.2447 -1901.2447 5000 -30765.125 -30765.125 -30836.258 -30836.258 275.29281 275.29281 105140.24 105140.24 346.73402 346.73402 Loop time of 8.37643 on 1 procs for 1000 steps with 2000 atoms Performance: 10.315 ns/day, 2.327 hours/ns, 119.383 timesteps/s, 238.765 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2722 | 8.2722 | 8.2722 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035852 | 0.035852 | 0.035852 | 0.0 | 0.43 Output | 2.9845e-05 | 2.9845e-05 | 2.9845e-05 | 0.0 | 0.00 Modify | 0.059593 | 0.059593 | 0.059593 | 0.0 | 0.71 Other | | 0.008777 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11076 ave 11076 max 11076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37132e+06 ave 1.37132e+06 max 1.37132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371320 Ave neighs/atom = 685.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.821121508481, Press = 0.00366397934004715 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30765.125 -30765.125 -30836.258 -30836.258 275.29281 275.29281 105140.24 105140.24 346.73402 346.73402 6000 -30770.178 -30770.178 -30839.044 -30839.044 266.52009 266.52009 105127.31 105127.31 674.84235 674.84235 Loop time of 8.37803 on 1 procs for 1000 steps with 2000 atoms Performance: 10.313 ns/day, 2.327 hours/ns, 119.360 timesteps/s, 238.719 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2739 | 8.2739 | 8.2739 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035587 | 0.035587 | 0.035587 | 0.0 | 0.42 Output | 5.4161e-05 | 5.4161e-05 | 5.4161e-05 | 0.0 | 0.00 Modify | 0.059693 | 0.059693 | 0.059693 | 0.0 | 0.71 Other | | 0.008793 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11084 ave 11084 max 11084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37176e+06 ave 1.37176e+06 max 1.37176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371762 Ave neighs/atom = 685.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.465887937989, Press = 1.99330940238447 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.682 | 8.682 | 8.682 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30770.178 -30770.178 -30839.044 -30839.044 266.52009 266.52009 105127.31 105127.31 674.84235 674.84235 7000 -30766.523 -30766.523 -30838.914 -30838.914 280.16057 280.16057 105161.39 105161.39 -341.28189 -341.28189 Loop time of 8.37056 on 1 procs for 1000 steps with 2000 atoms Performance: 10.322 ns/day, 2.325 hours/ns, 119.466 timesteps/s, 238.933 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2662 | 8.2662 | 8.2662 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 0.43 Output | 0.00010796 | 0.00010796 | 0.00010796 | 0.0 | 0.00 Modify | 0.059575 | 0.059575 | 0.059575 | 0.0 | 0.71 Other | | 0.00885 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11064 ave 11064 max 11064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37033e+06 ave 1.37033e+06 max 1.37033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370332 Ave neighs/atom = 685.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.246846910405, Press = 0.582441293847788 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.683 | 8.683 | 8.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30766.523 -30766.523 -30838.914 -30838.914 280.16057 280.16057 105161.39 105161.39 -341.28189 -341.28189 8000 -30768.078 -30768.078 -30838.694 -30838.694 273.28975 273.28975 105152.5 105152.5 -42.229472 -42.229472 Loop time of 8.02985 on 1 procs for 1000 steps with 2000 atoms Performance: 10.760 ns/day, 2.231 hours/ns, 124.535 timesteps/s, 249.071 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9299 | 7.9299 | 7.9299 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034249 | 0.034249 | 0.034249 | 0.0 | 0.43 Output | 2.7612e-05 | 2.7612e-05 | 2.7612e-05 | 0.0 | 0.00 Modify | 0.057247 | 0.057247 | 0.057247 | 0.0 | 0.71 Other | | 0.008434 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11083 ave 11083 max 11083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37038e+06 ave 1.37038e+06 max 1.37038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370380 Ave neighs/atom = 685.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 105197.669077873 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0