# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6131481304764748*${_u_distance} variable latticeconst_converted equal 3.6131481304764748*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61314813047647 Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000669956 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47169.0686179046 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47169.0686179046/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47169.0686179046/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47169.0686179046/(1*1*${_u_distance}) variable V0_metal equal 47169.0686179046/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47169.0686179046*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47169.0686179046 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13806.851 -13806.851 -13979.06 -13979.06 333.15 333.15 47169.069 47169.069 3899.5752 3899.5752 1000 -13622.487 -13622.487 -13799.003 -13799.003 341.48188 341.48188 47629.881 47629.881 1605.6864 1605.6864 Loop time of 44.9159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.477 hours/ns, 22.264 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.499 | 44.499 | 44.499 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092587 | 0.092587 | 0.092587 | 0.0 | 0.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.28247 | 0.28247 | 0.28247 | 0.0 | 0.63 Other | | 0.04225 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13622.487 -13622.487 -13799.003 -13799.003 341.48188 341.48188 47629.881 47629.881 1605.6864 1605.6864 2000 -13633.774 -13633.774 -13810.178 -13810.178 341.26584 341.26584 47660.692 47660.692 -74.144592 -74.144592 Loop time of 41.6622 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.573 hours/ns, 24.003 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.311 | 41.311 | 41.311 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093266 | 0.093266 | 0.093266 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.22861 | 0.22861 | 0.22861 | 0.0 | 0.55 Other | | 0.02932 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54414e+06 ave 1.54414e+06 max 1.54414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544144 Ave neighs/atom = 386.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13633.774 -13633.774 -13810.178 -13810.178 341.26584 341.26584 47660.692 47660.692 -74.144592 -74.144592 3000 -13630.958 -13630.958 -13805.522 -13805.522 337.70453 337.70453 47683.527 47683.527 -403.07198 -403.07198 Loop time of 41.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.662 hours/ns, 23.819 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.618 | 41.618 | 41.618 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093827 | 0.093827 | 0.093827 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24168 | 0.24168 | 0.24168 | 0.0 | 0.58 Other | | 0.02952 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54189e+06 ave 1.54189e+06 max 1.54189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541886 Ave neighs/atom = 385.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13630.958 -13630.958 -13805.522 -13805.522 337.70453 337.70453 47683.527 47683.527 -403.07198 -403.07198 4000 -13630.116 -13630.116 -13803.383 -13803.383 335.1967 335.1967 47699.723 47699.723 -777.61244 -777.61244 Loop time of 43.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.165 hours/ns, 22.834 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.389 | 43.389 | 43.389 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.26789 | 0.26789 | 0.26789 | 0.0 | 0.61 Other | | 0.02956 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54238e+06 ave 1.54238e+06 max 1.54238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542376 Ave neighs/atom = 385.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13630.116 -13630.116 -13803.383 -13803.383 335.1967 335.1967 47699.723 47699.723 -777.61244 -777.61244 5000 -13634.65 -13634.65 -13804.035 -13804.035 327.68724 327.68724 47684.698 47684.698 -482.90543 -482.90543 Loop time of 44.9448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.485 hours/ns, 22.250 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.554 | 44.554 | 44.554 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095332 | 0.095332 | 0.095332 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24459 | 0.24459 | 0.24459 | 0.0 | 0.54 Other | | 0.05105 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54187e+06 ave 1.54187e+06 max 1.54187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541868 Ave neighs/atom = 385.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.144809856113, Press = -750.469755967724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13634.65 -13634.65 -13804.035 -13804.035 327.68724 327.68724 47684.698 47684.698 -482.90543 -482.90543 6000 -13627.251 -13627.251 -13801.656 -13801.656 337.39791 337.39791 47662.216 47662.216 399.35469 399.35469 Loop time of 43.4106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.058 hours/ns, 23.036 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.047 | 43.047 | 43.047 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093744 | 0.093744 | 0.093744 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23979 | 0.23979 | 0.23979 | 0.0 | 0.55 Other | | 0.02954 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54207e+06 ave 1.54207e+06 max 1.54207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542074 Ave neighs/atom = 385.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.552216853354, Press = -96.9330767473651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13627.251 -13627.251 -13801.656 -13801.656 337.39791 337.39791 47662.216 47662.216 399.35469 399.35469 7000 -13634.995 -13634.995 -13806.053 -13806.053 330.92458 330.92458 47606.423 47606.423 1635.7978 1635.7978 Loop time of 43.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.046 hours/ns, 23.061 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.955 | 42.955 | 42.955 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.26 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.26623 | 0.26623 | 0.26623 | 0.0 | 0.61 Other | | 0.02971 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54322e+06 ave 1.54322e+06 max 1.54322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543216 Ave neighs/atom = 385.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.899145828598, Press = -35.2909666342802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13634.995 -13634.995 -13806.053 -13806.053 330.92458 330.92458 47606.423 47606.423 1635.7978 1635.7978 8000 -13629.827 -13629.827 -13805.006 -13805.006 338.89481 338.89481 47640.996 47640.996 814.8428 814.8428 Loop time of 43.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.169 hours/ns, 22.827 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.4 | 43.4 | 43.4 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24663 | 0.24663 | 0.24663 | 0.0 | 0.56 Other | | 0.02957 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54414e+06 ave 1.54414e+06 max 1.54414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544138 Ave neighs/atom = 386.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011810760754, Press = -8.36354525734909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13629.827 -13629.827 -13805.006 -13805.006 338.89481 338.89481 47640.996 47640.996 814.8428 814.8428 9000 -13637.059 -13637.059 -13807.84 -13807.84 330.38877 330.38877 47646.822 47646.822 365.72457 365.72457 Loop time of 43.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.055 hours/ns, 23.043 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.032 | 43.032 | 43.032 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10312 | 0.10312 | 0.10312 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23278 | 0.23278 | 0.23278 | 0.0 | 0.54 Other | | 0.02933 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5432e+06 ave 1.5432e+06 max 1.5432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543204 Ave neighs/atom = 385.801 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.024552688821, Press = -3.68761532184762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13637.059 -13637.059 -13807.84 -13807.84 330.38877 330.38877 47646.822 47646.822 365.72457 365.72457 10000 -13631.97 -13631.97 -13804.923 -13804.923 334.58994 334.58994 47681.751 47681.751 -378.72444 -378.72444 Loop time of 42.7766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.882 hours/ns, 23.377 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.398 | 42.398 | 42.398 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096368 | 0.096368 | 0.096368 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25251 | 0.25251 | 0.25251 | 0.0 | 0.59 Other | | 0.03006 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54309e+06 ave 1.54309e+06 max 1.54309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543088 Ave neighs/atom = 385.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.182246241353, Press = -2.6574982388494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13631.97 -13631.97 -13804.923 -13804.923 334.58994 334.58994 47681.751 47681.751 -378.72444 -378.72444 11000 -13631.634 -13631.634 -13803.798 -13803.798 333.06246 333.06246 47714.728 47714.728 -1261.5982 -1261.5982 Loop time of 44.0228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.229 hours/ns, 22.715 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.616 | 43.616 | 43.616 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09502 | 0.09502 | 0.09502 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26863 | 0.26863 | 0.26863 | 0.0 | 0.61 Other | | 0.04279 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54195e+06 ave 1.54195e+06 max 1.54195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541946 Ave neighs/atom = 385.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.403826607862, Press = -4.4661959585466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13631.634 -13631.634 -13803.798 -13803.798 333.06246 333.06246 47714.728 47714.728 -1261.5982 -1261.5982 12000 -13632.516 -13632.516 -13802.526 -13802.526 328.8965 328.8965 47726.404 47726.404 -1555.8743 -1555.8743 Loop time of 44.4411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.345 hours/ns, 22.502 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.023 | 44.023 | 44.023 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094332 | 0.094332 | 0.094332 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28325 | 0.28325 | 0.28325 | 0.0 | 0.64 Other | | 0.04034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54209e+06 ave 1.54209e+06 max 1.54209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542090 Ave neighs/atom = 385.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.62592000885, Press = -8.48940512470802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13632.516 -13632.516 -13802.526 -13802.526 328.8965 328.8965 47726.404 47726.404 -1555.8743 -1555.8743 13000 -13629.893 -13629.893 -13801.454 -13801.454 331.89705 331.89705 47703.55 47703.55 -801.27506 -801.27506 Loop time of 41.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.488 hours/ns, 24.179 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41 | 41 | 41 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093547 | 0.093547 | 0.093547 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23503 | 0.23503 | 0.23503 | 0.0 | 0.57 Other | | 0.02962 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541434 Ave neighs/atom = 385.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.651767877774, Press = -11.7409895087611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13629.893 -13629.893 -13801.454 -13801.454 331.89705 331.89705 47703.55 47703.55 -801.27506 -801.27506 14000 -13636.032 -13636.032 -13804.44 -13804.44 325.79767 325.79767 47643.791 47643.791 603.16603 603.16603 Loop time of 41.0953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.102 ns/day, 11.415 hours/ns, 24.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.737 | 40.737 | 40.737 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093699 | 0.093699 | 0.093699 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23541 | 0.23541 | 0.23541 | 0.0 | 0.57 Other | | 0.02949 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542620 Ave neighs/atom = 385.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.658008517674, Press = -8.92595642809805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13636.032 -13636.032 -13804.44 -13804.44 325.79767 325.79767 47643.791 47643.791 603.16603 603.16603 15000 -13630.205 -13630.205 -13803.682 -13803.682 335.60378 335.60378 47647.529 47647.529 665.75951 665.75951 Loop time of 40.902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.112 ns/day, 11.362 hours/ns, 24.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.544 | 40.544 | 40.544 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094848 | 0.094848 | 0.094848 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23321 | 0.23321 | 0.23321 | 0.0 | 0.57 Other | | 0.02966 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54388e+06 ave 1.54388e+06 max 1.54388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543882 Ave neighs/atom = 385.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.478696377921, Press = -4.56031422338112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13630.205 -13630.205 -13803.682 -13803.682 335.60378 335.60378 47647.529 47647.529 665.75951 665.75951 16000 -13637.555 -13637.555 -13807.279 -13807.279 328.34198 328.34198 47635.756 47635.756 659.74771 659.74771 Loop time of 41.1495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.430 hours/ns, 24.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.787 | 40.787 | 40.787 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094505 | 0.094505 | 0.094505 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23847 | 0.23847 | 0.23847 | 0.0 | 0.58 Other | | 0.02966 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54403e+06 ave 1.54403e+06 max 1.54403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544034 Ave neighs/atom = 386.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.318924541392, Press = -2.49234474750119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13637.555 -13637.555 -13807.279 -13807.279 328.34198 328.34198 47635.756 47635.756 659.74771 659.74771 17000 -13632.758 -13632.758 -13804.199 -13804.199 331.6634 331.6634 47662.239 47662.239 184.73241 184.73241 Loop time of 40.882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.356 hours/ns, 24.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.525 | 40.525 | 40.525 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093226 | 0.093226 | 0.093226 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23415 | 0.23415 | 0.23415 | 0.0 | 0.57 Other | | 0.02958 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54411e+06 ave 1.54411e+06 max 1.54411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544114 Ave neighs/atom = 386.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.304761869229, Press = -1.81931271128228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13632.758 -13632.758 -13804.199 -13804.199 331.6634 331.6634 47662.239 47662.239 184.73241 184.73241 18000 -13631.685 -13631.685 -13805.23 -13805.23 335.73414 335.73414 47694.152 47694.152 -730.18572 -730.18572 Loop time of 41.1495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.430 hours/ns, 24.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.788 | 40.788 | 40.788 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093903 | 0.093903 | 0.093903 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23831 | 0.23831 | 0.23831 | 0.0 | 0.58 Other | | 0.0295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54319e+06 ave 1.54319e+06 max 1.54319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543188 Ave neighs/atom = 385.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.259809065654, Press = -1.31595730973202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13631.685 -13631.685 -13805.23 -13805.23 335.73414 335.73414 47694.152 47694.152 -730.18572 -730.18572 19000 -13632.421 -13632.421 -13802.498 -13802.498 329.02606 329.02606 47741.039 47741.039 -1940.2488 -1940.2488 Loop time of 40.8903 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.358 hours/ns, 24.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.533 | 40.533 | 40.533 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093603 | 0.093603 | 0.093603 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2342 | 0.2342 | 0.2342 | 0.0 | 0.57 Other | | 0.02945 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54232e+06 ave 1.54232e+06 max 1.54232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542316 Ave neighs/atom = 385.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.180722047907, Press = -2.65898784326021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13632.421 -13632.421 -13802.498 -13802.498 329.02606 329.02606 47741.039 47741.039 -1940.2488 -1940.2488 20000 -13628.424 -13628.424 -13799.812 -13799.812 331.56261 331.56261 47740.112 47740.112 -1761.2061 -1761.2061 Loop time of 41.4947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.133 | 41.133 | 41.133 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094601 | 0.094601 | 0.094601 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23733 | 0.23733 | 0.23733 | 0.0 | 0.57 Other | | 0.02994 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54129e+06 ave 1.54129e+06 max 1.54129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541290 Ave neighs/atom = 385.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186138696135, Press = -5.17555998128617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13628.424 -13628.424 -13799.812 -13799.812 331.56261 331.56261 47740.112 47740.112 -1761.2061 -1761.2061 21000 -13635.301 -13635.301 -13806.818 -13806.818 331.81138 331.81138 47677.796 47677.796 -430.5383 -430.5383 Loop time of 39.5139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.976 hours/ns, 25.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.165 | 39.165 | 39.165 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090392 | 0.090392 | 0.090392 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 0.58 Other | | 0.02837 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54202e+06 ave 1.54202e+06 max 1.54202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542016 Ave neighs/atom = 385.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.297377215279, Press = -4.71819702928573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13635.301 -13635.301 -13806.818 -13806.818 331.81138 331.81138 47677.796 47677.796 -430.5383 -430.5383 22000 -13631.978 -13631.978 -13804.518 -13804.518 333.79097 333.79097 47657.833 47657.833 303.23564 303.23564 Loop time of 37.6224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.451 hours/ns, 26.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.29 | 37.29 | 37.29 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087261 | 0.087261 | 0.087261 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.58 Other | | 0.0272 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54252e+06 ave 1.54252e+06 max 1.54252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542516 Ave neighs/atom = 385.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.285929087864, Press = -3.26536643060632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13631.978 -13631.978 -13804.518 -13804.518 333.79097 333.79097 47657.833 47657.833 303.23564 303.23564 23000 -13635.075 -13635.075 -13806.871 -13806.871 332.352 332.352 47657.701 47657.701 136.93847 136.93847 Loop time of 38.1315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.794 | 37.794 | 37.794 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087938 | 0.087938 | 0.087938 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22154 | 0.22154 | 0.22154 | 0.0 | 0.58 Other | | 0.02755 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54338e+06 ave 1.54338e+06 max 1.54338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543382 Ave neighs/atom = 385.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.133369630129, Press = -2.03955430323234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13635.075 -13635.075 -13806.871 -13806.871 332.352 332.352 47657.701 47657.701 136.93847 136.93847 24000 -13632.404 -13632.404 -13803.729 -13803.729 331.43922 331.43922 47660.988 47660.988 250.93442 250.93442 Loop time of 37.5136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.182 | 37.182 | 37.182 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087014 | 0.087014 | 0.087014 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21707 | 0.21707 | 0.21707 | 0.0 | 0.58 Other | | 0.02712 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5433e+06 ave 1.5433e+06 max 1.5433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543300 Ave neighs/atom = 385.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.098609455001, Press = -2.18286324454735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13632.404 -13632.404 -13803.729 -13803.729 331.43922 331.43922 47660.988 47660.988 250.93442 250.93442 25000 -13636.469 -13636.469 -13803.582 -13803.582 323.28979 323.28979 47658.531 47658.531 215.94634 215.94634 Loop time of 37.8069 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.502 hours/ns, 26.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.473 | 37.473 | 37.473 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087367 | 0.087367 | 0.087367 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21875 | 0.21875 | 0.21875 | 0.0 | 0.58 Other | | 0.02761 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54341e+06 ave 1.54341e+06 max 1.54341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543414 Ave neighs/atom = 385.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.994906288391, Press = -2.2624580784185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13636.469 -13636.469 -13803.582 -13803.582 323.28979 323.28979 47658.531 47658.531 215.94634 215.94634 26000 -13632.673 -13632.673 -13803.651 -13803.651 330.76721 330.76721 47657.545 47657.545 339.36601 339.36601 Loop time of 38.3141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.643 hours/ns, 26.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.977 | 37.977 | 37.977 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088626 | 0.088626 | 0.088626 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22015 | 0.22015 | 0.22015 | 0.0 | 0.57 Other | | 0.02791 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5436e+06 ave 1.5436e+06 max 1.5436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543598 Ave neighs/atom = 385.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.992770500877, Press = -2.47773656207839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13632.673 -13632.673 -13803.651 -13803.651 330.76721 330.76721 47657.545 47657.545 339.36601 339.36601 27000 -13626.051 -13626.051 -13800.85 -13800.85 338.1594 338.1594 47654.965 47654.965 678.50187 678.50187 Loop time of 37.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.469 hours/ns, 26.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.358 | 37.358 | 37.358 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087408 | 0.087408 | 0.087408 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21809 | 0.21809 | 0.21809 | 0.0 | 0.58 Other | | 0.02709 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54369e+06 ave 1.54369e+06 max 1.54369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543692 Ave neighs/atom = 385.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034265961258, Press = -2.67945947607538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13626.051 -13626.051 -13800.85 -13800.85 338.1594 338.1594 47654.965 47654.965 678.50187 678.50187 28000 -13633.161 -13633.161 -13802.593 -13802.593 327.77695 327.77695 47618.599 47618.599 1487.7731 1487.7731 Loop time of 38.5427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.204 | 38.204 | 38.204 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088852 | 0.088852 | 0.088852 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.22195 | 0.22195 | 0.22195 | 0.0 | 0.58 Other | | 0.02798 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54391e+06 ave 1.54391e+06 max 1.54391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543912 Ave neighs/atom = 385.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.13519555793, Press = -1.89920480542029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13633.161 -13633.161 -13802.593 -13802.593 327.77695 327.77695 47618.599 47618.599 1487.7731 1487.7731 29000 -13631.435 -13631.435 -13802.048 -13802.048 330.06234 330.06234 47623.194 47623.194 1412.1284 1412.1284 Loop time of 38.1153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.588 hours/ns, 26.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.779 | 37.779 | 37.779 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088224 | 0.088224 | 0.088224 | 0.0 | 0.23 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.22025 | 0.22025 | 0.22025 | 0.0 | 0.58 Other | | 0.02765 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54429e+06 ave 1.54429e+06 max 1.54429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544288 Ave neighs/atom = 386.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47669.8345606241 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0