# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0419338792562485*${_u_distance} variable latticeconst_converted equal 4.0419338792562485*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04193387925625 Lattice spacing in x,y,z = 4.0419339 4.0419339 4.0419339 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.419339 40.419339 40.419339) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66034.0013456933 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66034.0013456933/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66034.0013456933/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66034.0013456933/(1*1*${_u_distance}) variable V0_metal equal 66034.0013456933/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66034.0013456933*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66034.0013456933 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13339.507 -13339.507 -13480.701 -13480.701 273.15 273.15 66034.001 66034.001 2283.8627 2283.8627 1000 -13174.536 -13174.536 -13325.189 -13325.189 291.44823 291.44823 67607.581 67607.581 -15.888455 -15.888455 Loop time of 47.2529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.126 hours/ns, 21.163 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.003 | 47.003 | 47.003 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034197 | 0.034197 | 0.034197 | 0.0 | 0.07 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.19673 | 0.19673 | 0.19673 | 0.0 | 0.42 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13174.536 -13174.536 -13325.189 -13325.189 291.44823 291.44823 67607.581 67607.581 -15.888455 -15.888455 2000 -13194.64 -13194.64 -13331.603 -13331.603 264.96555 264.96555 67523.401 67523.401 367.04544 367.04544 Loop time of 52.0002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.445 hours/ns, 19.231 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.709 | 51.709 | 51.709 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049444 | 0.049444 | 0.049444 | 0.0 | 0.10 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.2232 | 0.2232 | 0.2232 | 0.0 | 0.43 Other | | 0.01882 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4030.00 ave 4030 max 4030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214822.0 ave 214822 max 214822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214822 Ave neighs/atom = 53.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13194.64 -13194.64 -13331.603 -13331.603 264.96555 264.96555 67523.401 67523.401 367.04544 367.04544 3000 -13180.749 -13180.749 -13322.803 -13322.803 274.81354 274.81354 67615.625 67615.625 1.1596753 1.1596753 Loop time of 51.2385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.233 hours/ns, 19.517 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.024 | 51.024 | 51.024 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030036 | 0.030036 | 0.030036 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.32 Other | | 0.01875 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042.00 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214952.0 ave 214952 max 214952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214952 Ave neighs/atom = 53.738000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13180.749 -13180.749 -13322.803 -13322.803 274.81354 274.81354 67615.625 67615.625 1.1596753 1.1596753 4000 -13191.66 -13191.66 -13330.267 -13330.267 268.14409 268.14409 67554.335 67554.335 277.56069 277.56069 Loop time of 52.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.603 hours/ns, 19.022 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.345 | 52.345 | 52.345 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.08 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.31 Other | | 0.01886 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041.00 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214812.0 ave 214812 max 214812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214812 Ave neighs/atom = 53.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13191.66 -13191.66 -13330.267 -13330.267 268.14409 268.14409 67554.335 67554.335 277.56069 277.56069 5000 -13184.005 -13184.005 -13327.656 -13327.656 277.90266 277.90266 67651.532 67651.532 -790.17475 -790.17475 Loop time of 50.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.145 hours/ns, 19.638 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.712 | 50.712 | 50.712 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029644 | 0.029644 | 0.029644 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.32 Other | | 0.01873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214948.0 ave 214948 max 214948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214948 Ave neighs/atom = 53.737000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.963557082211, Press = 164.402987431355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13184.005 -13184.005 -13327.656 -13327.656 277.90266 277.90266 67651.532 67651.532 -790.17475 -790.17475 6000 -13189.144 -13189.144 -13330.294 -13330.294 273.06364 273.06364 67686.276 67686.276 -1428.0548 -1428.0548 Loop time of 52.7735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.659 hours/ns, 18.949 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.542 | 52.542 | 52.542 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035409 | 0.035409 | 0.035409 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.1776 | 0.1776 | 0.1776 | 0.0 | 0.34 Other | | 0.01871 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002.00 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214780.0 ave 214780 max 214780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214780 Ave neighs/atom = 53.695000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.857839119923, Press = -10.3666460976251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13189.144 -13189.144 -13330.294 -13330.294 273.06364 273.06364 67686.276 67686.276 -1428.0548 -1428.0548 7000 -13185.961 -13185.961 -13326.707 -13326.707 272.28421 272.28421 67626.263 67626.263 -469.62129 -469.62129 Loop time of 54.0467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.503 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.75 | 53.75 | 53.75 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029346 | 0.029346 | 0.029346 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.22809 | 0.22809 | 0.22809 | 0.0 | 0.42 Other | | 0.03897 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3981.00 ave 3981 max 3981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214868.0 ave 214868 max 214868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214868 Ave neighs/atom = 53.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26263723145, Press = -8.9664572834973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13185.961 -13185.961 -13326.707 -13326.707 272.28421 272.28421 67626.263 67626.263 -469.62129 -469.62129 8000 -13184.238 -13184.238 -13327.282 -13327.282 276.72897 276.72897 67567.588 67567.588 71.201913 71.201913 Loop time of 52.8701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.686 hours/ns, 18.914 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.615 | 52.615 | 52.615 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029507 | 0.029507 | 0.029507 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20726 | 0.20726 | 0.20726 | 0.0 | 0.39 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019.00 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214728.0 ave 214728 max 214728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214728 Ave neighs/atom = 53.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.081926505357, Press = 0.798936262264159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13184.238 -13184.238 -13327.282 -13327.282 276.72897 276.72897 67567.588 67567.588 71.201913 71.201913 9000 -13189.888 -13189.888 -13330.472 -13330.472 271.96767 271.96767 67503.834 67503.834 659.20423 659.20423 Loop time of 54.1604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.045 hours/ns, 18.464 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.897 | 53.897 | 53.897 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050445 | 0.050445 | 0.050445 | 0.0 | 0.09 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.36 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049.00 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214868.0 ave 214868 max 214868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214868 Ave neighs/atom = 53.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.351507380249, Press = 1.38808741764757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13189.888 -13189.888 -13330.472 -13330.472 271.96767 271.96767 67503.834 67503.834 659.20423 659.20423 10000 -13186.75 -13186.75 -13327.754 -13327.754 272.78137 272.78137 67534.201 67534.201 492.61287 492.61287 Loop time of 51.3481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.263 hours/ns, 19.475 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.095 | 51.095 | 51.095 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029234 | 0.029234 | 0.029234 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.205 | 0.205 | 0.205 | 0.0 | 0.40 Other | | 0.01872 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215078.0 ave 215078 max 215078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215078 Ave neighs/atom = 53.769500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.257076885604, Press = 1.87123885371622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13186.75 -13186.75 -13327.754 -13327.754 272.78137 272.78137 67534.201 67534.201 492.61287 492.61287 11000 -13186.538 -13186.538 -13329.089 -13329.089 275.77522 275.77522 67466.619 67466.619 1235.0457 1235.0457 Loop time of 51.3867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.274 hours/ns, 19.460 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.11 | 51.11 | 51.11 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029877 | 0.029877 | 0.029877 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22825 | 0.22825 | 0.22825 | 0.0 | 0.44 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214876.0 ave 214876 max 214876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214876 Ave neighs/atom = 53.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.190143109428, Press = 1.14501490212911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13186.538 -13186.538 -13329.089 -13329.089 275.77522 275.77522 67466.619 67466.619 1235.0457 1235.0457 12000 -13185.447 -13185.447 -13326.98 -13326.98 273.80437 273.80437 67471.737 67471.737 1106.8829 1106.8829 Loop time of 51.8376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.399 hours/ns, 19.291 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.593 | 51.593 | 51.593 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029693 | 0.029693 | 0.029693 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.34 Other | | 0.04065 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4045.00 ave 4045 max 4045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214898.0 ave 214898 max 214898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214898 Ave neighs/atom = 53.724500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.32054930723, Press = 5.69964290147373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13185.447 -13185.447 -13326.98 -13326.98 273.80437 273.80437 67471.737 67471.737 1106.8829 1106.8829 13000 -13183.652 -13183.652 -13325.922 -13325.922 275.23049 275.23049 67599.461 67599.461 -166.39228 -166.39228 Loop time of 53.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.890 hours/ns, 18.655 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.364 | 53.364 | 53.364 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029888 | 0.029888 | 0.029888 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.19158 | 0.19158 | 0.19158 | 0.0 | 0.36 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044.00 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214932.0 ave 214932 max 214932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214932 Ave neighs/atom = 53.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.252107081074, Press = 2.35545258709002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13183.652 -13183.652 -13325.922 -13325.922 275.23049 275.23049 67599.461 67599.461 -166.39228 -166.39228 14000 -13186.92 -13186.92 -13328.634 -13328.634 274.15589 274.15589 67604.486 67604.486 -431.57963 -431.57963 Loop time of 51.3034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.251 hours/ns, 19.492 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.086 | 51.086 | 51.086 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029601 | 0.029601 | 0.029601 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16954 | 0.16954 | 0.16954 | 0.0 | 0.33 Other | | 0.01861 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033.00 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214844.0 ave 214844 max 214844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214844 Ave neighs/atom = 53.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374005512935, Press = 0.429977457316513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13186.92 -13186.92 -13328.634 -13328.634 274.15589 274.15589 67604.486 67604.486 -431.57963 -431.57963 15000 -13183.505 -13183.505 -13325.178 -13325.178 274.07677 274.07677 67597.135 67597.135 -50.681932 -50.681932 Loop time of 50.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.089 hours/ns, 19.716 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.46 | 50.46 | 50.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049791 | 0.049791 | 0.049791 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.19059 | 0.19059 | 0.19059 | 0.0 | 0.38 Other | | 0.01868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048.00 ave 4048 max 4048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214868.0 ave 214868 max 214868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214868 Ave neighs/atom = 53.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.426884677374, Press = -0.513545199401809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13183.505 -13183.505 -13325.178 -13325.178 274.07677 274.07677 67597.135 67597.135 -50.681932 -50.681932 16000 -13189.724 -13189.724 -13327.731 -13327.731 266.98395 266.98395 67613.569 67613.569 -340.90414 -340.90414 Loop time of 53.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 14.996 hours/ns, 18.523 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.739 | 53.739 | 53.739 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032343 | 0.032343 | 0.032343 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.19761 | 0.19761 | 0.19761 | 0.0 | 0.37 Other | | 0.01867 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3984.00 ave 3984 max 3984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214830.0 ave 214830 max 214830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214830 Ave neighs/atom = 53.707500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.529517491245, Press = -1.48625820453249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13189.724 -13189.724 -13327.731 -13327.731 266.98395 266.98395 67613.569 67613.569 -340.90414 -340.90414 17000 -13181.033 -13181.033 -13327.396 -13327.396 283.14758 283.14758 67578.818 67578.818 29.837086 29.837086 Loop time of 53.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.929 hours/ns, 18.606 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.432 | 53.432 | 53.432 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041289 | 0.041289 | 0.041289 | 0.0 | 0.08 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.24765 | 0.24765 | 0.24765 | 0.0 | 0.46 Other | | 0.02407 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4004.00 ave 4004 max 4004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214780.0 ave 214780 max 214780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214780 Ave neighs/atom = 53.695000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.593884393707, Press = -0.991061136703815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13181.033 -13181.033 -13327.396 -13327.396 283.14758 283.14758 67578.818 67578.818 29.837086 29.837086 18000 -13189.536 -13189.536 -13332.871 -13332.871 277.29215 277.29215 67537.859 67537.859 172.60803 172.60803 Loop time of 49.0531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.626 hours/ns, 20.386 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.83 | 48.83 | 48.83 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029441 | 0.029441 | 0.029441 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17551 | 0.17551 | 0.17551 | 0.0 | 0.36 Other | | 0.01846 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214778.0 ave 214778 max 214778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214778 Ave neighs/atom = 53.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.60026497622, Press = -0.491141231965518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13189.536 -13189.536 -13332.871 -13332.871 277.29215 277.29215 67537.859 67537.859 172.60803 172.60803 19000 -13189.844 -13189.844 -13329.789 -13329.789 270.7335 270.7335 67477.873 67477.873 1076.0391 1076.0391 Loop time of 50.8236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.676 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.607 | 50.607 | 50.607 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030998 | 0.030998 | 0.030998 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.33 Other | | 0.01857 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048.00 ave 4048 max 4048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214988.0 ave 214988 max 214988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214988 Ave neighs/atom = 53.747000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.568308372387, Press = -0.277131776249478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13189.844 -13189.844 -13329.789 -13329.789 270.7335 270.7335 67477.873 67477.873 1076.0391 1076.0391 20000 -13182.814 -13182.814 -13326.171 -13326.171 277.33451 277.33451 67502.407 67502.407 1012.1335 1012.1335 Loop time of 51.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.282 hours/ns, 19.450 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.156 | 51.156 | 51.156 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030152 | 0.030152 | 0.030152 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.21027 | 0.21027 | 0.21027 | 0.0 | 0.41 Other | | 0.01864 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081.00 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214990.0 ave 214990 max 214990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214990 Ave neighs/atom = 53.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.629278776832, Press = 2.33018658797485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13182.814 -13182.814 -13326.171 -13326.171 277.33451 277.33451 67502.407 67502.407 1012.1335 1012.1335 21000 -13187.696 -13187.696 -13327.791 -13327.791 271.02383 271.02383 67585.501 67585.501 -47.652899 -47.652899 Loop time of 54.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.254 hours/ns, 18.210 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.603 | 54.603 | 54.603 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033371 | 0.033371 | 0.033371 | 0.0 | 0.06 Output | 7e-05 | 7e-05 | 7e-05 | 0.0 | 0.00 Modify | 0.25924 | 0.25924 | 0.25924 | 0.0 | 0.47 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4052.00 ave 4052 max 4052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214854.0 ave 214854 max 214854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214854 Ave neighs/atom = 53.713500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.616756027306, Press = 1.34679937896253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13187.696 -13187.696 -13327.791 -13327.791 271.02383 271.02383 67585.501 67585.501 -47.652899 -47.652899 22000 -13191.989 -13191.989 -13331.553 -13331.553 269.99548 269.99548 67558.229 67558.229 -143.53768 -143.53768 Loop time of 53.3379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.816 hours/ns, 18.748 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.09 | 53.09 | 53.09 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030181 | 0.030181 | 0.030181 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1991 | 0.1991 | 0.1991 | 0.0 | 0.37 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033.00 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214882.0 ave 214882 max 214882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214882 Ave neighs/atom = 53.720500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537063706509, Press = 0.415149306758014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13191.989 -13191.989 -13331.553 -13331.553 269.99548 269.99548 67558.229 67558.229 -143.53768 -143.53768 23000 -13186.139 -13186.139 -13326.695 -13326.695 271.91441 271.91441 67587.478 67587.478 -43.081021 -43.081021 Loop time of 53.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.724 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.145 | 53.145 | 53.145 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035337 | 0.035337 | 0.035337 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.35 Other | | 0.03851 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009.00 ave 4009 max 4009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214932.0 ave 214932 max 214932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214932 Ave neighs/atom = 53.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.450293109337, Press = -0.291721874548653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13186.139 -13186.139 -13326.695 -13326.695 271.91441 271.91441 67587.478 67587.478 -43.081021 -43.081021 24000 -13191.778 -13191.778 -13330.833 -13330.833 269.01288 269.01288 67556.64 67556.64 117.62337 117.62337 Loop time of 52.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.577 hours/ns, 19.056 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.257 | 52.257 | 52.257 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031057 | 0.031057 | 0.031057 | 0.0 | 0.06 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.32 Other | | 0.02001 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3986.00 ave 3986 max 3986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836.0 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 53.709000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.349143411914, Press = -0.343317205775012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13191.778 -13191.778 -13330.833 -13330.833 269.01288 269.01288 67556.64 67556.64 117.62337 117.62337 25000 -13185.53 -13185.53 -13327.258 -13327.258 274.18335 274.18335 67641.594 67641.594 -631.31963 -631.31963 Loop time of 53.3609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.822 hours/ns, 18.740 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.081 | 53.081 | 53.081 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029689 | 0.029689 | 0.029689 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 0.43 Other | | 0.01878 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067.00 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214964.0 ave 214964 max 214964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214964 Ave neighs/atom = 53.741000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.275727140097, Press = -0.382458366588438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13185.53 -13185.53 -13327.258 -13327.258 274.18335 274.18335 67641.594 67641.594 -631.31963 -631.31963 26000 -13184.341 -13184.341 -13327.569 -13327.569 277.08385 277.08385 67660.65 67660.65 -1014.3423 -1014.3423 Loop time of 51.7799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.383 hours/ns, 19.313 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.544 | 51.544 | 51.544 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029453 | 0.029453 | 0.029453 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.18792 | 0.18792 | 0.18792 | 0.0 | 0.36 Other | | 0.01878 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3997.00 ave 3997 max 3997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214786.0 ave 214786 max 214786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214786 Ave neighs/atom = 53.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.224599817795, Press = -0.63057281371932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13184.341 -13184.341 -13327.569 -13327.569 277.08385 277.08385 67660.65 67660.65 -1014.3423 -1014.3423 27000 -13183.594 -13183.594 -13327.399 -13327.399 278.20189 278.20189 67655.893 67655.893 -797.7791 -797.7791 Loop time of 51.1729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.215 hours/ns, 19.542 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.916 | 50.916 | 50.916 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029639 | 0.029639 | 0.029639 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.41 Other | | 0.0185 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214936.0 ave 214936 max 214936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214936 Ave neighs/atom = 53.734000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.267616974566, Press = -2.38660164016198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13183.594 -13183.594 -13327.399 -13327.399 278.20189 278.20189 67655.893 67655.893 -797.7791 -797.7791 28000 -13188.559 -13188.559 -13326.43 -13326.43 266.72144 266.72144 67587.135 67587.135 -63.91287 -63.91287 Loop time of 47.6281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.230 hours/ns, 20.996 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.412 | 47.412 | 47.412 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16791 | 0.16791 | 0.16791 | 0.0 | 0.35 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214774.0 ave 214774 max 214774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214774 Ave neighs/atom = 53.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304105128842, Press = -2.05379701367848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13188.559 -13188.559 -13326.43 -13326.43 266.72144 266.72144 67587.135 67587.135 -63.91287 -63.91287 29000 -13180.482 -13180.482 -13325.633 -13325.633 280.80466 280.80466 67566.708 67566.708 192.63887 192.63887 Loop time of 45.5732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.659 hours/ns, 21.943 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.331 | 45.331 | 45.331 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029635 | 0.029635 | 0.029635 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19335 | 0.19335 | 0.19335 | 0.0 | 0.42 Other | | 0.01873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039.00 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214894.0 ave 214894 max 214894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214894 Ave neighs/atom = 53.723500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.36842201373, Press = -1.09470689656186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13180.482 -13180.482 -13325.633 -13325.633 280.80466 280.80466 67566.708 67566.708 192.63887 192.63887 30000 -13187.061 -13187.061 -13327.601 -13327.601 271.88533 271.88533 67507.466 67507.466 923.99744 923.99744 Loop time of 46.8177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.005 hours/ns, 21.359 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.531 | 46.531 | 46.531 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.23864 | 0.23864 | 0.23864 | 0.0 | 0.51 Other | | 0.01887 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021.00 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214848.0 ave 214848 max 214848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214848 Ave neighs/atom = 53.712000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.382356863818, Press = 0.494691200088402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13187.061 -13187.061 -13327.601 -13327.601 271.88533 271.88533 67507.466 67507.466 923.99744 923.99744 31000 -13188.26 -13188.26 -13329.209 -13329.209 272.67541 272.67541 67547.442 67547.442 213.4218 213.4218 Loop time of 47.1124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.087 hours/ns, 21.226 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.897 | 46.897 | 46.897 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 0.06 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.35 Other | | 0.01865 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214928.0 ave 214928 max 214928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214928 Ave neighs/atom = 53.732000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37430385254, Press = 0.801259850111693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13188.26 -13188.26 -13329.209 -13329.209 272.67541 272.67541 67547.442 67547.442 213.4218 213.4218 32000 -13190.785 -13190.785 -13328.082 -13328.082 265.60943 265.60943 67604.208 67604.208 -382.58305 -382.58305 Loop time of 48.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.507 hours/ns, 20.565 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.408 | 48.408 | 48.408 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03001 | 0.03001 | 0.03001 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16951 | 0.16951 | 0.16951 | 0.0 | 0.35 Other | | 0.01865 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4038.00 ave 4038 max 4038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214990.0 ave 214990 max 214990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214990 Ave neighs/atom = 53.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.301604597153, Press = 0.429207509737391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13190.785 -13190.785 -13328.082 -13328.082 265.60943 265.60943 67604.208 67604.208 -382.58305 -382.58305 33000 -13188.578 -13188.578 -13328.548 -13328.548 270.77989 270.77989 67635.504 67635.504 -542.22267 -542.22267 Loop time of 46.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.011 hours/ns, 21.350 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.626 | 46.626 | 46.626 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028907 | 0.028907 | 0.028907 | 0.0 | 0.06 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.35 Other | | 0.01861 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4014.00 ave 4014 max 4014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214840.0 ave 214840 max 214840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214840 Ave neighs/atom = 53.710000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 67578.1010825039 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0