# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.429391741752625*${_u_distance} variable latticeconst_converted equal 5.429391741752625*1 lattice diamond ${latticeconst_converted} lattice diamond 5.42939174175263 Lattice spacing in x,y,z = 5.4293917 5.4293917 5.4293917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293917 54.293917 54.293917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160049.209725925 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160049.209725925/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160049.209725925/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160049.209725925/(1*1*${_u_distance}) variable V0_metal equal 160049.209725925/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160049.209725925*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160049.209725925 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36691.679 -36691.679 -36994.782 -36994.782 293.15 293.15 160049.21 160049.21 2022.7983 2022.7983 1000 -36360.303 -36360.303 -36672.319 -36672.319 301.76998 301.76998 160920.22 160920.22 682.50824 682.50824 Loop time of 37.6435 on 1 procs for 1000 steps with 8000 atoms Performance: 2.295 ns/day, 10.457 hours/ns, 26.565 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.193 | 37.193 | 37.193 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056612 | 0.056612 | 0.056612 | 0.0 | 0.15 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.34597 | 0.34597 | 0.34597 | 0.0 | 0.92 Other | | 0.04805 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36360.303 -36360.303 -36672.319 -36672.319 301.76998 301.76998 160920.22 160920.22 682.50824 682.50824 2000 -36391.597 -36391.597 -36689.668 -36689.668 288.28379 288.28379 160915.93 160915.93 501.737 501.737 Loop time of 36.9056 on 1 procs for 1000 steps with 8000 atoms Performance: 2.341 ns/day, 10.252 hours/ns, 27.096 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.404 | 36.404 | 36.404 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037504 | 0.037504 | 0.037504 | 0.0 | 0.10 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.41274 | 0.41274 | 0.41274 | 0.0 | 1.12 Other | | 0.05119 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36391.597 -36391.597 -36689.668 -36689.668 288.28379 288.28379 160915.93 160915.93 501.737 501.737 3000 -36376.574 -36376.574 -36670.486 -36670.486 284.26049 284.26049 160979.52 160979.52 24.657957 24.657957 Loop time of 35.1993 on 1 procs for 1000 steps with 8000 atoms Performance: 2.455 ns/day, 9.778 hours/ns, 28.410 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.755 | 34.755 | 34.755 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036977 | 0.036977 | 0.036977 | 0.0 | 0.11 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.37697 | 0.37697 | 0.37697 | 0.0 | 1.07 Other | | 0.0304 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36376.574 -36376.574 -36670.486 -36670.486 284.26049 284.26049 160979.52 160979.52 24.657957 24.657957 4000 -36383.994 -36383.994 -36679.284 -36679.284 285.59398 285.59398 160998.31 160998.31 54.411728 54.411728 Loop time of 36.6808 on 1 procs for 1000 steps with 8000 atoms Performance: 2.355 ns/day, 10.189 hours/ns, 27.262 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.237 | 36.237 | 36.237 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036945 | 0.036945 | 0.036945 | 0.0 | 0.10 Output | 5.68e-05 | 5.68e-05 | 5.68e-05 | 0.0 | 0.00 Modify | 0.37652 | 0.37652 | 0.37652 | 0.0 | 1.03 Other | | 0.03033 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36383.994 -36383.994 -36679.284 -36679.284 285.59398 285.59398 160998.31 160998.31 54.411728 54.411728 5000 -36382.505 -36382.505 -36692.517 -36692.517 299.83172 299.83172 161004.01 161004.01 -52.583222 -52.583222 Loop time of 35.8214 on 1 procs for 1000 steps with 8000 atoms Performance: 2.412 ns/day, 9.950 hours/ns, 27.916 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.366 | 35.366 | 35.366 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056771 | 0.056771 | 0.056771 | 0.0 | 0.16 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.36828 | 0.36828 | 0.36828 | 0.0 | 1.03 Other | | 0.03019 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.473404932837, Press = 218.986888928517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36382.505 -36382.505 -36692.517 -36692.517 299.83172 299.83172 161004.01 161004.01 -52.583222 -52.583222 6000 -36379.12 -36379.12 -36680.233 -36680.233 291.22578 291.22578 161063.37 161063.37 -295.35461 -295.35461 Loop time of 35.8629 on 1 procs for 1000 steps with 8000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.884 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.45 | 35.45 | 35.45 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 0.10 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.34518 | 0.34518 | 0.34518 | 0.0 | 0.96 Other | | 0.03055 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.733121759395, Press = 17.8500744710532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36379.12 -36379.12 -36680.233 -36680.233 291.22578 291.22578 161063.37 161063.37 -295.35461 -295.35461 7000 -36385.945 -36385.945 -36684.942 -36684.942 289.17902 289.17902 161158.06 161158.06 -883.73209 -883.73209 Loop time of 35.5453 on 1 procs for 1000 steps with 8000 atoms Performance: 2.431 ns/day, 9.874 hours/ns, 28.133 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.116 | 35.116 | 35.116 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 0.11 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.34659 | 0.34659 | 0.34659 | 0.0 | 0.98 Other | | 0.04503 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.095725216932, Press = 9.87644856322129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36385.945 -36385.945 -36684.942 -36684.942 289.17902 289.17902 161158.06 161158.06 -883.73209 -883.73209 8000 -36376.871 -36376.871 -36686.848 -36686.848 299.79737 299.79737 161183.92 161183.92 -885.23104 -885.23104 Loop time of 34.5933 on 1 procs for 1000 steps with 8000 atoms Performance: 2.498 ns/day, 9.609 hours/ns, 28.907 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.167 | 34.167 | 34.167 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037274 | 0.037274 | 0.037274 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.35902 | 0.35902 | 0.35902 | 0.0 | 1.04 Other | | 0.03024 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.084109092684, Press = 3.52340796172233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36376.871 -36376.871 -36686.848 -36686.848 299.79737 299.79737 161183.92 161183.92 -885.23104 -885.23104 9000 -36386.143 -36386.143 -36687.178 -36687.178 291.14933 291.14933 161083.78 161083.78 -575.68338 -575.68338 Loop time of 34.2631 on 1 procs for 1000 steps with 8000 atoms Performance: 2.522 ns/day, 9.518 hours/ns, 29.186 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.85 | 33.85 | 33.85 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.34501 | 0.34501 | 0.34501 | 0.0 | 1.01 Other | | 0.03042 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.090749520147, Press = 0.469213466137242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36386.143 -36386.143 -36687.178 -36687.178 291.14933 291.14933 161083.78 161083.78 -575.68338 -575.68338 10000 -36378.674 -36378.674 -36681.958 -36681.958 293.32501 293.32501 161092.23 161092.23 -515.73726 -515.73726 Loop time of 36.7594 on 1 procs for 1000 steps with 8000 atoms Performance: 2.350 ns/day, 10.211 hours/ns, 27.204 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.311 | 36.311 | 36.311 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037064 | 0.037064 | 0.037064 | 0.0 | 0.10 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.38143 | 0.38143 | 0.38143 | 0.0 | 1.04 Other | | 0.03025 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128939460447, Press = -0.499626993130641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36378.674 -36378.674 -36681.958 -36681.958 293.32501 293.32501 161092.23 161092.23 -515.73726 -515.73726 11000 -36377.056 -36377.056 -36683.703 -36683.703 296.5781 296.5781 161078.08 161078.08 -356.11739 -356.11739 Loop time of 34.6405 on 1 procs for 1000 steps with 8000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.868 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.249 | 34.249 | 34.249 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036922 | 0.036922 | 0.036922 | 0.0 | 0.11 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.32471 | 0.32471 | 0.32471 | 0.0 | 0.94 Other | | 0.03027 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177793049494, Press = -0.925129078910913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36377.056 -36377.056 -36683.703 -36683.703 296.5781 296.5781 161078.08 161078.08 -356.11739 -356.11739 12000 -36383.112 -36383.112 -36690.171 -36690.171 296.97561 296.97561 161029.98 161029.98 -191.82369 -191.82369 Loop time of 34.2192 on 1 procs for 1000 steps with 8000 atoms Performance: 2.525 ns/day, 9.505 hours/ns, 29.223 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.807 | 33.807 | 33.807 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056973 | 0.056973 | 0.056973 | 0.0 | 0.17 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.32496 | 0.32496 | 0.32496 | 0.0 | 0.95 Other | | 0.03029 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371704084446, Press = -0.465682952400746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36383.112 -36383.112 -36690.171 -36690.171 296.97561 296.97561 161029.98 161029.98 -191.82369 -191.82369 13000 -36379.591 -36379.591 -36693.382 -36693.382 303.48735 303.48735 160998.15 160998.15 97.666726 97.666726 Loop time of 32.1075 on 1 procs for 1000 steps with 8000 atoms Performance: 2.691 ns/day, 8.919 hours/ns, 31.145 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.734 | 31.734 | 31.734 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036994 | 0.036994 | 0.036994 | 0.0 | 0.12 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.3059 | 0.3059 | 0.3059 | 0.0 | 0.95 Other | | 0.03042 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 160999.773950381 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0