# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.126234233379364*${_u_distance} variable latticeconst_converted equal 6.126234233379364*1 lattice fcc ${latticeconst_converted} lattice fcc 6.12623423337936 Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000762939 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 kim_interactions Sr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_004 pair_coeff * * Sr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 229922.140227974 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(1*1*${_u_distance}) variable V0_metal equal 229922.140227974/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 229922.140227974*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 229922.140227974 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 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 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.2649 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6261.2168 -6261.2168 -6402.4111 -6402.4111 273.15 273.15 229922.14 229922.14 655.92478 655.92478 1000 -6104.2113 -6104.2113 -6248.9459 -6248.9459 279.99899 279.99899 235761.64 235761.64 -269.94976 -269.94976 Loop time of 33.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.435 hours/ns, 29.441 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.395 | 33.395 | 33.395 | 0.0 | 98.32 Neigh | 0.21454 | 0.21454 | 0.21454 | 0.0 | 0.63 Comm | 0.07508 | 0.07508 | 0.07508 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25493 | 0.25493 | 0.25493 | 0.0 | 0.75 Other | | 0.02685 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813070 ave 813070 max 813070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813070 Ave neighs/atom = 203.268 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6104.2113 -6104.2113 -6248.9459 -6248.9459 279.99899 279.99899 235761.64 235761.64 -269.94976 -269.94976 2000 -6111.0051 -6111.0051 -6256.7216 -6256.7216 281.89844 281.89844 235054.55 235054.55 -19.609874 -19.609874 Loop time of 36.0086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.002 hours/ns, 27.771 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.285 | 35.285 | 35.285 | 0.0 | 97.99 Neigh | 0.27379 | 0.27379 | 0.27379 | 0.0 | 0.76 Comm | 0.093079 | 0.093079 | 0.093079 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31673 | 0.31673 | 0.31673 | 0.0 | 0.88 Other | | 0.03953 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815132 ave 815132 max 815132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815132 Ave neighs/atom = 203.783 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6111.0051 -6111.0051 -6256.7216 -6256.7216 281.89844 281.89844 235054.55 235054.55 -19.609874 -19.609874 3000 -6121.2899 -6121.2899 -6260.4375 -6260.4375 269.19034 269.19034 234805.69 234805.69 34.12527 34.12527 Loop time of 44.4884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.358 hours/ns, 22.478 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.596 | 43.596 | 43.596 | 0.0 | 97.99 Neigh | 0.34892 | 0.34892 | 0.34892 | 0.0 | 0.78 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.35781 | 0.35781 | 0.35781 | 0.0 | 0.80 Other | | 0.05754 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815346 ave 815346 max 815346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815346 Ave neighs/atom = 203.837 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6121.2899 -6121.2899 -6260.4375 -6260.4375 269.19034 269.19034 234805.69 234805.69 34.12527 34.12527 4000 -6121.6913 -6121.6913 -6261.9471 -6261.9471 271.3343 271.3343 234882.98 234882.98 -25.263378 -25.263378 Loop time of 62.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.428 hours/ns, 15.938 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.593 | 61.593 | 61.593 | 0.0 | 98.17 Neigh | 0.35109 | 0.35109 | 0.35109 | 0.0 | 0.56 Comm | 0.21729 | 0.21729 | 0.21729 | 0.0 | 0.35 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.52291 | 0.52291 | 0.52291 | 0.0 | 0.83 Other | | 0.05753 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814312 ave 814312 max 814312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814312 Ave neighs/atom = 203.578 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6121.6913 -6121.6913 -6261.9471 -6261.9471 271.3343 271.3343 234882.98 234882.98 -25.263378 -25.263378 5000 -6109.7709 -6109.7709 -6253.2965 -6253.2965 277.65998 277.65998 235281.22 235281.22 -92.735421 -92.735421 Loop time of 44.6717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.409 hours/ns, 22.386 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.743 | 43.743 | 43.743 | 0.0 | 97.92 Neigh | 0.28881 | 0.28881 | 0.28881 | 0.0 | 0.65 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.46191 | 0.46191 | 0.46191 | 0.0 | 1.03 Other | | 0.05607 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814402 ave 814402 max 814402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814402 Ave neighs/atom = 203.601 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.773745827203, Press = 45.6657975408717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6109.7709 -6109.7709 -6253.2965 -6253.2965 277.65998 277.65998 235281.22 235281.22 -92.735421 -92.735421 6000 -6121.4962 -6121.4962 -6261.2603 -6261.2603 270.38306 270.38306 234354.18 234354.18 242.2555 242.2555 Loop time of 49.2568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.682 hours/ns, 20.302 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.397 | 48.397 | 48.397 | 0.0 | 98.25 Neigh | 0.31854 | 0.31854 | 0.31854 | 0.0 | 0.65 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38388 | 0.38388 | 0.38388 | 0.0 | 0.78 Other | | 0.04374 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813332 ave 813332 max 813332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813332 Ave neighs/atom = 203.333 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.279999065734, Press = 3.17385016654035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6121.4962 -6121.4962 -6261.2603 -6261.2603 270.38306 270.38306 234354.18 234354.18 242.2555 242.2555 7000 -6113.0467 -6113.0467 -6253.077 -6253.077 270.89816 270.89816 235302.9 235302.9 -114.48647 -114.48647 Loop time of 47.2513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.125 hours/ns, 21.163 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.312 | 46.312 | 46.312 | 0.0 | 98.01 Neigh | 0.33916 | 0.33916 | 0.33916 | 0.0 | 0.72 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42541 | 0.42541 | 0.42541 | 0.0 | 0.90 Other | | 0.06416 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815358 ave 815358 max 815358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815358 Ave neighs/atom = 203.839 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.117166887203, Press = -4.09414813481347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6113.0467 -6113.0467 -6253.077 -6253.077 270.89816 270.89816 235302.9 235302.9 -114.48647 -114.48647 8000 -6118.5874 -6118.5874 -6259.2834 -6259.2834 272.18589 272.18589 235095.48 235095.48 -92.972348 -92.972348 Loop time of 43.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.737 | 42.737 | 42.737 | 0.0 | 97.69 Neigh | 0.42701 | 0.42701 | 0.42701 | 0.0 | 0.98 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44683 | 0.44683 | 0.44683 | 0.0 | 1.02 Other | | 0.02676 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815330 ave 815330 max 815330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815330 Ave neighs/atom = 203.833 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.225231755434, Press = 2.35324706316524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6118.5874 -6118.5874 -6259.2834 -6259.2834 272.18589 272.18589 235095.48 235095.48 -92.972348 -92.972348 9000 -6119.1422 -6119.1422 -6256.9452 -6256.9452 266.58923 266.58923 234645.62 234645.62 127.5722 127.5722 Loop time of 41.5086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.530 hours/ns, 24.091 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.636 | 40.636 | 40.636 | 0.0 | 97.90 Neigh | 0.24737 | 0.24737 | 0.24737 | 0.0 | 0.60 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43225 | 0.43225 | 0.43225 | 0.0 | 1.04 Other | | 0.05402 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814192 ave 814192 max 814192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814192 Ave neighs/atom = 203.548 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.011100961619, Press = -0.739471721307432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6119.1422 -6119.1422 -6256.9452 -6256.9452 266.58923 266.58923 234645.62 234645.62 127.5722 127.5722 10000 -6115.0723 -6115.0723 -6255.8803 -6255.8803 272.40274 272.40274 235171.23 235171.23 -89.125995 -89.125995 Loop time of 43.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.127 hours/ns, 22.906 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.876 | 42.876 | 42.876 | 0.0 | 98.21 Neigh | 0.2588 | 0.2588 | 0.2588 | 0.0 | 0.59 Comm | 0.13645 | 0.13645 | 0.13645 | 0.0 | 0.31 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.35804 | 0.35804 | 0.35804 | 0.0 | 0.82 Other | | 0.02674 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815264 ave 815264 max 815264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815264 Ave neighs/atom = 203.816 Neighbor list builds = 5 Dangerous builds = 0 if "${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 234963.149265608 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0