# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430545687675476*${_u_distance} variable latticeconst_converted equal 5.430545687675476*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43054568767548 Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000 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 160151.280490546 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160151.280490546/(1*1*${_u_distance}) variable V0_metal equal 160151.280490546/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160151.280490546*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160151.280490546 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36592.615 -36592.615 -36854.36 -36854.36 253.15 253.15 160151.28 160151.28 1745.68 1745.68 1000 -36296.33 -36296.33 -36562.02 -36562.02 256.96522 256.96522 158966.6 158966.6 -200.62172 -200.62172 Loop time of 60.0622 on 1 procs for 1000 steps with 8000 atoms Performance: 1.439 ns/day, 16.684 hours/ns, 16.649 timesteps/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 | 59.725 | 59.725 | 59.725 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039291 | 0.039291 | 0.039291 | 0.0 | 0.07 Output | 7.71e-05 | 7.71e-05 | 7.71e-05 | 0.0 | 0.00 Modify | 0.27098 | 0.27098 | 0.27098 | 0.0 | 0.45 Other | | 0.02716 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36296.33 -36296.33 -36562.02 -36562.02 256.96522 256.96522 158966.6 158966.6 -200.62172 -200.62172 2000 -36328.05 -36328.05 -36581.898 -36581.898 245.51178 245.51178 158960.83 158960.83 -286.51285 -286.51285 Loop time of 58.3335 on 1 procs for 1000 steps with 8000 atoms Performance: 1.481 ns/day, 16.204 hours/ns, 17.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.006 | 58.006 | 58.006 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038337 | 0.038337 | 0.038337 | 0.0 | 0.07 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.26315 | 0.26315 | 0.26315 | 0.0 | 0.45 Other | | 0.02612 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381368.0 ave 381368 max 381368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381368 Ave neighs/atom = 47.671000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36328.05 -36328.05 -36581.898 -36581.898 245.51178 245.51178 158960.83 158960.83 -286.51285 -286.51285 3000 -36305.832 -36305.832 -36576.287 -36576.287 261.57479 261.57479 158929.86 158929.86 -51.137011 -51.137011 Loop time of 59.4 on 1 procs for 1000 steps with 8000 atoms Performance: 1.455 ns/day, 16.500 hours/ns, 16.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.069 | 59.069 | 59.069 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038552 | 0.038552 | 0.038552 | 0.0 | 0.06 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.26573 | 0.26573 | 0.26573 | 0.0 | 0.45 Other | | 0.02656 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380762.0 ave 380762 max 380762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380762 Ave neighs/atom = 47.595250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36305.832 -36305.832 -36576.287 -36576.287 261.57479 261.57479 158929.86 158929.86 -51.137011 -51.137011 4000 -36322.225 -36322.225 -36579.716 -36579.716 249.03568 249.03568 159075.9 159075.9 -485.00503 -485.00503 Loop time of 58.1338 on 1 procs for 1000 steps with 8000 atoms Performance: 1.486 ns/day, 16.148 hours/ns, 17.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.807 | 57.807 | 57.807 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 0.07 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.2623 | 0.2623 | 0.2623 | 0.0 | 0.45 Other | | 0.02611 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381384.0 ave 381384 max 381384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381384 Ave neighs/atom = 47.673000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36322.225 -36322.225 -36579.716 -36579.716 249.03568 249.03568 159075.9 159075.9 -485.00503 -485.00503 5000 -36312.065 -36312.065 -36574.215 -36574.215 253.54231 253.54231 158862.44 158862.44 255.8859 255.8859 Loop time of 58.3706 on 1 procs for 1000 steps with 8000 atoms Performance: 1.480 ns/day, 16.214 hours/ns, 17.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.042 | 58.042 | 58.042 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.45 Other | | 0.02618 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379920.0 ave 379920 max 379920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379920 Ave neighs/atom = 47.490000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.826466591571, Press = 109.909801765665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36312.065 -36312.065 -36574.215 -36574.215 253.54231 253.54231 158862.44 158862.44 255.8859 255.8859 6000 -36316.909 -36316.909 -36582.302 -36582.302 256.67848 256.67848 158721.56 158721.56 1161.9454 1161.9454 Loop time of 58.2962 on 1 procs for 1000 steps with 8000 atoms Performance: 1.482 ns/day, 16.193 hours/ns, 17.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.962 | 57.962 | 57.962 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038388 | 0.038388 | 0.038388 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.27001 | 0.27001 | 0.27001 | 0.0 | 0.46 Other | | 0.02626 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381106.0 ave 381106 max 381106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381106 Ave neighs/atom = 47.638250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900930681169, Press = 3.07899996014959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36316.909 -36316.909 -36582.302 -36582.302 256.67848 256.67848 158721.56 158721.56 1161.9454 1161.9454 7000 -36315.93 -36315.93 -36576.694 -36576.694 252.20068 252.20068 158950.79 158950.79 -146.88021 -146.88021 Loop time of 58.22 on 1 procs for 1000 steps with 8000 atoms Performance: 1.484 ns/day, 16.172 hours/ns, 17.176 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.886 | 57.886 | 57.886 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.07 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26984 | 0.26984 | 0.26984 | 0.0 | 0.46 Other | | 0.02614 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381374.0 ave 381374 max 381374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381374 Ave neighs/atom = 47.671750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267159834024, Press = -5.38240218661928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36315.93 -36315.93 -36576.694 -36576.694 252.20068 252.20068 158950.79 158950.79 -146.88021 -146.88021 8000 -36313.38 -36313.38 -36578.461 -36578.461 256.37642 256.37642 159038.36 159038.36 -393.99773 -393.99773 Loop time of 57.5087 on 1 procs for 1000 steps with 8000 atoms Performance: 1.502 ns/day, 15.975 hours/ns, 17.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.178 | 57.178 | 57.178 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038145 | 0.038145 | 0.038145 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.26679 | 0.26679 | 0.26679 | 0.0 | 0.46 Other | | 0.0257 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381018.0 ave 381018 max 381018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381018 Ave neighs/atom = 47.627250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08136329576, Press = 4.47342357628768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36313.38 -36313.38 -36578.461 -36578.461 256.37642 256.37642 159038.36 159038.36 -393.99773 -393.99773 9000 -36318.17 -36318.17 -36577.763 -36577.763 251.06874 251.06874 158928.19 158928.19 -80.350676 -80.350676 Loop time of 58.7067 on 1 procs for 1000 steps with 8000 atoms Performance: 1.472 ns/day, 16.307 hours/ns, 17.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.372 | 58.372 | 58.372 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038444 | 0.038444 | 0.038444 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.27041 | 0.27041 | 0.27041 | 0.0 | 0.46 Other | | 0.02622 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380244.0 ave 380244 max 380244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380244 Ave neighs/atom = 47.530500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189651952096, Press = 1.47049183033433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36318.17 -36318.17 -36577.763 -36577.763 251.06874 251.06874 158928.19 158928.19 -80.350676 -80.350676 10000 -36311.977 -36311.977 -36573.85 -36573.85 253.27434 253.27434 158992.32 158992.32 -417.72053 -417.72053 Loop time of 58.6248 on 1 procs for 1000 steps with 8000 atoms Performance: 1.474 ns/day, 16.285 hours/ns, 17.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.29 | 58.29 | 58.29 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038343 | 0.038343 | 0.038343 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.27047 | 0.27047 | 0.27047 | 0.0 | 0.46 Other | | 0.02617 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381136.0 ave 381136 max 381136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381136 Ave neighs/atom = 47.642000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.121890532646, Press = 3.54203973662311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36311.977 -36311.977 -36573.85 -36573.85 253.27434 253.27434 158992.32 158992.32 -417.72053 -417.72053 11000 -36318.374 -36318.374 -36576.707 -36576.707 249.85024 249.85024 158779.65 158779.65 662.35926 662.35926 Loop time of 56.8053 on 1 procs for 1000 steps with 8000 atoms Performance: 1.521 ns/day, 15.779 hours/ns, 17.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.477 | 56.477 | 56.477 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26486 | 0.26486 | 0.26486 | 0.0 | 0.47 Other | | 0.0255 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380798.0 ave 380798 max 380798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380798 Ave neighs/atom = 47.599750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.133243462719, Press = 0.492861002780333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36318.374 -36318.374 -36576.707 -36576.707 249.85024 249.85024 158779.65 158779.65 662.35926 662.35926 12000 -36315.69 -36315.69 -36576.847 -36576.847 252.58091 252.58091 159024.03 159024.03 -559.99692 -559.99692 Loop time of 59.9502 on 1 procs for 1000 steps with 8000 atoms Performance: 1.441 ns/day, 16.653 hours/ns, 16.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.611 | 59.611 | 59.611 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038835 | 0.038835 | 0.038835 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.27364 | 0.27364 | 0.27364 | 0.0 | 0.46 Other | | 0.02666 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381572.0 ave 381572 max 381572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381572 Ave neighs/atom = 47.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.128229841193, Press = 0.811708711367365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36315.69 -36315.69 -36576.847 -36576.847 252.58091 252.58091 159024.03 159024.03 -559.99692 -559.99692 13000 -36315.745 -36315.745 -36578.234 -36578.234 253.86954 253.86954 158932.26 158932.26 -120.93298 -120.93298 Loop time of 57.3103 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.920 hours/ns, 17.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.979 | 56.979 | 56.979 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26697 | 0.26697 | 0.26697 | 0.0 | 0.47 Other | | 0.02591 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380710.0 ave 380710 max 380710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380710 Ave neighs/atom = 47.588750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.973850980619, Press = 1.06456014911403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36315.745 -36315.745 -36578.234 -36578.234 253.86954 253.86954 158932.26 158932.26 -120.93298 -120.93298 14000 -36320.015 -36320.015 -36578.497 -36578.497 249.99376 249.99376 158943.4 158943.4 -293.8066 -293.8066 Loop time of 56.7552 on 1 procs for 1000 steps with 8000 atoms Performance: 1.522 ns/day, 15.765 hours/ns, 17.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.427 | 56.427 | 56.427 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037765 | 0.037765 | 0.037765 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.2647 | 0.2647 | 0.2647 | 0.0 | 0.47 Other | | 0.02558 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381110.0 ave 381110 max 381110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381110 Ave neighs/atom = 47.638750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.944156225102, Press = 2.62610276626723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36320.015 -36320.015 -36578.497 -36578.497 249.99376 249.99376 158943.4 158943.4 -293.8066 -293.8066 15000 -36319.502 -36319.502 -36578.003 -36578.003 250.01324 250.01324 158753.58 158753.58 558.22022 558.22022 Loop time of 58.4717 on 1 procs for 1000 steps with 8000 atoms Performance: 1.478 ns/day, 16.242 hours/ns, 17.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.137 | 58.137 | 58.137 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038485 | 0.038485 | 0.038485 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.27016 | 0.27016 | 0.27016 | 0.0 | 0.46 Other | | 0.02626 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381540.0 ave 381540 max 381540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381540 Ave neighs/atom = 47.692500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.829408908826, Press = 1.48226265199066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36319.502 -36319.502 -36578.003 -36578.003 250.01324 250.01324 158753.58 158753.58 558.22022 558.22022 16000 -36312.546 -36312.546 -36574.648 -36574.648 253.49512 253.49512 158781.28 158781.28 429.19051 429.19051 Loop time of 57.1431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.815 | 56.815 | 56.815 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037803 | 0.037803 | 0.037803 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26476 | 0.26476 | 0.26476 | 0.0 | 0.46 Other | | 0.02556 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382120.0 ave 382120 max 382120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382120 Ave neighs/atom = 47.765000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.794065490997, Press = 0.187681327120837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36312.546 -36312.546 -36574.648 -36574.648 253.49512 253.49512 158781.28 158781.28 429.19051 429.19051 17000 -36319.217 -36319.217 -36578.903 -36578.903 251.15846 251.15846 158986.25 158986.25 -553.75123 -553.75123 Loop time of 59.0655 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.407 hours/ns, 16.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.729 | 58.729 | 58.729 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.27175 | 0.27175 | 0.27175 | 0.0 | 0.46 Other | | 0.02637 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382126.0 ave 382126 max 382126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382126 Ave neighs/atom = 47.765750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.776340466675, Press = 1.38814958663534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36319.217 -36319.217 -36578.903 -36578.903 251.15846 251.15846 158986.25 158986.25 -553.75123 -553.75123 18000 -36310.258 -36310.258 -36574.728 -36574.728 255.78553 255.78553 158849.43 158849.43 226.35992 226.35992 Loop time of 58.8156 on 1 procs for 1000 steps with 8000 atoms Performance: 1.469 ns/day, 16.338 hours/ns, 17.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.481 | 58.481 | 58.481 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26994 | 0.26994 | 0.26994 | 0.0 | 0.46 Other | | 0.02621 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381386.0 ave 381386 max 381386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381386 Ave neighs/atom = 47.673250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85975462801, Press = 1.16671928640711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36310.258 -36310.258 -36574.728 -36574.728 255.78553 255.78553 158849.43 158849.43 226.35992 226.35992 19000 -36317.161 -36317.161 -36579.615 -36579.615 253.83644 253.83644 158871.34 158871.34 243.04779 243.04779 Loop time of 58.4287 on 1 procs for 1000 steps with 8000 atoms Performance: 1.479 ns/day, 16.230 hours/ns, 17.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.095 | 58.095 | 58.095 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038458 | 0.038458 | 0.038458 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26945 | 0.26945 | 0.26945 | 0.0 | 0.46 Other | | 0.02624 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381864.0 ave 381864 max 381864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381864 Ave neighs/atom = 47.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.986972479659, Press = -0.527452655817173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36317.161 -36317.161 -36579.615 -36579.615 253.83644 253.83644 158871.34 158871.34 243.04779 243.04779 20000 -36315.606 -36315.606 -36574.753 -36574.753 250.63734 250.63734 158882.27 158882.27 34.175832 34.175832 Loop time of 58.7591 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.322 hours/ns, 17.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.424 | 58.424 | 58.424 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038508 | 0.038508 | 0.038508 | 0.0 | 0.07 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.26989 | 0.26989 | 0.26989 | 0.0 | 0.46 Other | | 0.02626 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381152.0 ave 381152 max 381152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381152 Ave neighs/atom = 47.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.00980682684, Press = -0.224477289256502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36315.606 -36315.606 -36574.753 -36574.753 250.63734 250.63734 158882.27 158882.27 34.175832 34.175832 21000 -36318.359 -36318.359 -36583.185 -36583.185 256.12998 256.12998 159004.49 159004.49 -212.65767 -212.65767 Loop time of 58.0315 on 1 procs for 1000 steps with 8000 atoms Performance: 1.489 ns/day, 16.120 hours/ns, 17.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.698 | 57.698 | 57.698 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038194 | 0.038194 | 0.038194 | 0.0 | 0.07 Output | 6.76e-05 | 6.76e-05 | 6.76e-05 | 0.0 | 0.00 Modify | 0.26899 | 0.26899 | 0.26899 | 0.0 | 0.46 Other | | 0.02614 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381594.0 ave 381594 max 381594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381594 Ave neighs/atom = 47.699250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.019896163192, Press = 1.01563790130045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36318.359 -36318.359 -36583.185 -36583.185 256.12998 256.12998 159004.49 159004.49 -212.65767 -212.65767 22000 -36315.294 -36315.294 -36576.275 -36576.275 252.41088 252.41088 158792.84 158792.84 413.51524 413.51524 Loop time of 58.033 on 1 procs for 1000 steps with 8000 atoms Performance: 1.489 ns/day, 16.120 hours/ns, 17.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.701 | 57.701 | 57.701 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038157 | 0.038157 | 0.038157 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.26817 | 0.26817 | 0.26817 | 0.0 | 0.46 Other | | 0.02601 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379900.0 ave 379900 max 379900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379900 Ave neighs/atom = 47.487500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007085278142, Press = 1.46884333908851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36315.294 -36315.294 -36576.275 -36576.275 252.41088 252.41088 158792.84 158792.84 413.51524 413.51524 23000 -36322.846 -36322.846 -36583.188 -36583.188 251.79384 251.79384 158979.24 158979.24 -132.27205 -132.27205 Loop time of 57.7815 on 1 procs for 1000 steps with 8000 atoms Performance: 1.495 ns/day, 16.050 hours/ns, 17.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.449 | 57.449 | 57.449 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038257 | 0.038257 | 0.038257 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26782 | 0.26782 | 0.26782 | 0.0 | 0.46 Other | | 0.02605 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382152.0 ave 382152 max 382152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382152 Ave neighs/atom = 47.769000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 158905.463585555 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0