# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650807976723*${_u_distance} variable latticeconst_converted equal 4.044650807976723*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465080797672 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_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 66167.2521387954 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2521387954*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2521387954 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.467 -13288.467 -13440 -13440 293.15 293.15 66167.252 66167.252 2446.1398 2446.1398 1000 -13120.371 -13120.371 -13281.435 -13281.435 311.58946 311.58946 67342.323 67342.323 463.57621 463.57621 Loop time of 86.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.096 hours/ns, 11.528 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.505 | 86.505 | 86.505 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039291 | 0.039291 | 0.039291 | 0.0 | 0.05 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.21 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13120.371 -13120.371 -13281.435 -13281.435 311.58946 311.58946 67342.323 67342.323 463.57621 463.57621 2000 -13137.101 -13137.101 -13284.813 -13284.813 285.75705 285.75705 67337.601 67337.601 58.081177 58.081177 Loop time of 93.7047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.029 hours/ns, 10.672 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.373 | 93.373 | 93.373 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03937 | 0.03937 | 0.03937 | 0.0 | 0.04 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.27263 | 0.27263 | 0.27263 | 0.0 | 0.29 Other | | 0.01998 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310202.0 ave 310202 max 310202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310202 Ave neighs/atom = 77.550500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13137.101 -13137.101 -13284.813 -13284.813 285.75705 285.75705 67337.601 67337.601 58.081177 58.081177 3000 -13126.321 -13126.321 -13273.069 -13273.069 283.89375 283.89375 67374.434 67374.434 376.74078 376.74078 Loop time of 92.9862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.830 hours/ns, 10.754 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.694 | 92.694 | 92.694 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039367 | 0.039367 | 0.039367 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.22269 | 0.22269 | 0.22269 | 0.0 | 0.24 Other | | 0.02988 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310116.0 ave 310116 max 310116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310116 Ave neighs/atom = 77.529000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13126.321 -13126.321 -13273.069 -13273.069 283.89375 283.89375 67374.434 67374.434 376.74078 376.74078 4000 -13134.173 -13134.173 -13282.274 -13282.274 286.51186 286.51186 67346.67 67346.67 54.336079 54.336079 Loop time of 91.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.519 hours/ns, 10.885 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.625 | 91.625 | 91.625 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039205 | 0.039205 | 0.039205 | 0.0 | 0.04 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 0.18 Other | | 0.03986 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309716.0 ave 309716 max 309716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309716 Ave neighs/atom = 77.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.173 -13134.173 -13282.274 -13282.274 286.51186 286.51186 67346.67 67346.67 54.336079 54.336079 5000 -13130.375 -13130.375 -13279.974 -13279.974 289.40861 289.40861 67365.981 67365.981 81.233594 81.233594 Loop time of 92.7973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.777 hours/ns, 10.776 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.48 | 92.48 | 92.48 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044565 | 0.044565 | 0.044565 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.25277 | 0.25277 | 0.25277 | 0.0 | 0.27 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310046.0 ave 310046 max 310046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310046 Ave neighs/atom = 77.511500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.097983949083, Press = -251.744381921045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13130.375 -13130.375 -13279.974 -13279.974 289.40861 289.40861 67365.981 67365.981 81.233594 81.233594 6000 -13129.896 -13129.896 -13279.665 -13279.665 289.73864 289.73864 67427.029 67427.029 -573.03101 -573.03101 Loop time of 92.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.756 hours/ns, 10.785 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.438 | 92.438 | 92.438 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039742 | 0.039742 | 0.039742 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22279 | 0.22279 | 0.22279 | 0.0 | 0.24 Other | | 0.02004 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309960.0 ave 309960 max 309960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309960 Ave neighs/atom = 77.490000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.646458468485, Press = -30.8598205682829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13129.896 -13129.896 -13279.665 -13279.665 289.73864 289.73864 67427.029 67427.029 -573.03101 -573.03101 7000 -13132.527 -13132.527 -13284.459 -13284.459 293.92298 293.92298 67483.827 67483.827 -1588.686 -1588.686 Loop time of 90.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.230 hours/ns, 11.010 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.581 | 90.581 | 90.581 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059414 | 0.059414 | 0.059414 | 0.0 | 0.07 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.18 Other | | 0.01993 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309824.0 ave 309824 max 309824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309824 Ave neighs/atom = 77.456000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165380529508, Press = -4.38148724313398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13132.527 -13132.527 -13284.459 -13284.459 293.92298 293.92298 67483.827 67483.827 -1588.686 -1588.686 8000 -13129.33 -13129.33 -13284.757 -13284.757 300.68381 300.68381 67430.223 67430.223 -904.76421 -904.76421 Loop time of 92.2569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.627 hours/ns, 10.839 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.01 | 92.01 | 92.01 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05956 | 0.05956 | 0.05956 | 0.0 | 0.06 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.18 Other | | 0.0198 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310046.0 ave 310046 max 310046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310046 Ave neighs/atom = 77.511500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.965999025835, Press = 5.69024563149985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13129.33 -13129.33 -13284.757 -13284.757 300.68381 300.68381 67430.223 67430.223 -904.76421 -904.76421 9000 -13130.149 -13130.149 -13280.064 -13280.064 290.02085 290.02085 67344.843 67344.843 302.60079 302.60079 Loop time of 98.2835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.301 hours/ns, 10.175 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.97 | 97.97 | 97.97 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039969 | 0.039969 | 0.039969 | 0.0 | 0.04 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.23321 | 0.23321 | 0.23321 | 0.0 | 0.24 Other | | 0.04006 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310064.0 ave 310064 max 310064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310064 Ave neighs/atom = 77.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.159443157435, Press = 2.56548992144722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13130.149 -13130.149 -13280.064 -13280.064 290.02085 290.02085 67344.843 67344.843 302.60079 302.60079 10000 -13132.54 -13132.54 -13282.562 -13282.562 290.22787 290.22787 67319.973 67319.973 404.73723 404.73723 Loop time of 94.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.222 hours/ns, 10.593 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.163 | 94.163 | 94.163 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039588 | 0.039588 | 0.039588 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.18 Other | | 0.02987 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310050.0 ave 310050 max 310050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310050 Ave neighs/atom = 77.512500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.463976529292, Press = -2.1576242486061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13132.54 -13132.54 -13282.562 -13282.562 290.22787 290.22787 67319.973 67319.973 404.73723 404.73723 11000 -13128.392 -13128.392 -13280.924 -13280.924 295.08424 295.08424 67355.712 67355.712 176.70737 176.70737 Loop time of 93.3874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.941 hours/ns, 10.708 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.104 | 93.104 | 93.104 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22358 | 0.22358 | 0.22358 | 0.0 | 0.24 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310252.0 ave 310252 max 310252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310252 Ave neighs/atom = 77.563000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.34313390683, Press = -4.66014888357023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13128.392 -13128.392 -13280.924 -13280.924 295.08424 295.08424 67355.712 67355.712 176.70737 176.70737 12000 -13133.664 -13133.664 -13282.246 -13282.246 287.4419 287.4419 67379.346 67379.346 -207.75924 -207.75924 Loop time of 87.4602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.294 hours/ns, 11.434 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.164 | 87.164 | 87.164 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039769 | 0.039769 | 0.039769 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.23634 | 0.23634 | 0.23634 | 0.0 | 0.27 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310156.0 ave 310156 max 310156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310156 Ave neighs/atom = 77.539000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125745071324, Press = -6.84104546200262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13133.664 -13133.664 -13282.246 -13282.246 287.4419 287.4419 67379.346 67379.346 -207.75924 -207.75924 13000 -13128.258 -13128.258 -13281.594 -13281.594 296.63771 296.63771 67505.204 67505.204 -1511.3516 -1511.3516 Loop time of 82.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.988 hours/ns, 12.084 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.478 | 82.478 | 82.478 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059601 | 0.059601 | 0.059601 | 0.0 | 0.07 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.24 Other | | 0.02046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310200.0 ave 310200 max 310200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310200 Ave neighs/atom = 77.550000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245877132662, Press = -4.93707829086284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13128.258 -13128.258 -13281.594 -13281.594 296.63771 296.63771 67505.204 67505.204 -1511.3516 -1511.3516 14000 -13127.092 -13127.092 -13279.978 -13279.978 295.76788 295.76788 67460.093 67460.093 -961.22759 -961.22759 Loop time of 87.2881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.247 hours/ns, 11.456 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.999 | 86.999 | 86.999 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059875 | 0.059875 | 0.059875 | 0.0 | 0.07 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.20857 | 0.20857 | 0.20857 | 0.0 | 0.24 Other | | 0.02022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309942.0 ave 309942 max 309942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309942 Ave neighs/atom = 77.485500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236867765471, Press = 0.292773331865129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13127.092 -13127.092 -13279.978 -13279.978 295.76788 295.76788 67460.093 67460.093 -961.22759 -961.22759 15000 -13132.072 -13132.072 -13282.477 -13282.477 290.96969 290.96969 67381.153 67381.153 -265.16596 -265.16596 Loop time of 86.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.898 hours/ns, 11.624 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.756 | 85.756 | 85.756 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069071 | 0.069071 | 0.069071 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18672 | 0.18672 | 0.18672 | 0.0 | 0.22 Other | | 0.01979 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309916.0 ave 309916 max 309916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309916 Ave neighs/atom = 77.479000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41254838235, Press = 1.1264710554921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13132.072 -13132.072 -13282.477 -13282.477 290.96969 290.96969 67381.153 67381.153 -265.16596 -265.16596 16000 -13129.301 -13129.301 -13283.524 -13283.524 298.35443 298.35443 67322.699 67322.699 364.61792 364.61792 Loop time of 87.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.263 hours/ns, 11.448 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.06 | 87.06 | 87.06 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079618 | 0.079618 | 0.079618 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18844 | 0.18844 | 0.18844 | 0.0 | 0.22 Other | | 0.02 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310154.0 ave 310154 max 310154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310154 Ave neighs/atom = 77.538500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.51826044374, Press = 1.18450183430391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13129.301 -13129.301 -13283.524 -13283.524 298.35443 298.35443 67322.699 67322.699 364.61792 364.61792 17000 -13133.404 -13133.404 -13285.525 -13285.525 294.28796 294.28796 67269.923 67269.923 805.65668 805.65668 Loop time of 87.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.395 hours/ns, 11.387 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.559 | 87.559 | 87.559 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039462 | 0.039462 | 0.039462 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.23 Other | | 0.02005 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310226.0 ave 310226 max 310226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310226 Ave neighs/atom = 77.556500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459147066846, Press = -0.0212064576528707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13133.404 -13133.404 -13285.525 -13285.525 294.28796 294.28796 67269.923 67269.923 805.65668 805.65668 18000 -13126.944 -13126.944 -13277.012 -13277.012 290.31653 290.31653 67283.246 67283.246 1227.7494 1227.7494 Loop time of 87.9282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.425 hours/ns, 11.373 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.679 | 87.679 | 87.679 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040965 | 0.040965 | 0.040965 | 0.0 | 0.05 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.18865 | 0.18865 | 0.18865 | 0.0 | 0.21 Other | | 0.01993 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310308.0 ave 310308 max 310308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310308 Ave neighs/atom = 77.577000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.48868370325, Press = -1.31507537458695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13126.944 -13126.944 -13277.012 -13277.012 290.31653 290.31653 67283.246 67283.246 1227.7494 1227.7494 19000 -13131.777 -13131.777 -13281.015 -13281.015 288.71291 288.71291 67273.11 67273.11 1013.7782 1013.7782 Loop time of 85.4803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.745 hours/ns, 11.699 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.233 | 85.233 | 85.233 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060643 | 0.060643 | 0.060643 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.19 Other | | 0.02006 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309948.0 ave 309948 max 309948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309948 Ave neighs/atom = 77.487000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.576904636669, Press = -3.90975865071361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13131.777 -13131.777 -13281.015 -13281.015 288.71291 288.71291 67273.11 67273.11 1013.7782 1013.7782 20000 -13128.139 -13128.139 -13280.018 -13280.018 293.82083 293.82083 67406.248 67406.248 -397.82669 -397.82669 Loop time of 85.919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.866 hours/ns, 11.639 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.646 | 85.646 | 85.646 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039482 | 0.039482 | 0.039482 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.22 Other | | 0.04012 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310150.0 ave 310150 max 310150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310150 Ave neighs/atom = 77.537500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.636167384429, Press = -3.08453067596375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13128.139 -13128.139 -13280.018 -13280.018 293.82083 293.82083 67406.248 67406.248 -397.82669 -397.82669 21000 -13132.893 -13132.893 -13283.223 -13283.223 290.82387 290.82387 67408.659 67408.659 -646.94708 -646.94708 Loop time of 77.6282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.563 hours/ns, 12.882 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.356 | 77.356 | 77.356 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039816 | 0.039816 | 0.039816 | 0.0 | 0.05 Output | 6.51e-05 | 6.51e-05 | 6.51e-05 | 0.0 | 0.00 Modify | 0.21213 | 0.21213 | 0.21213 | 0.0 | 0.27 Other | | 0.01987 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309960.0 ave 309960 max 309960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309960 Ave neighs/atom = 77.490000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.679664898203, Press = -0.898783741468286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13132.893 -13132.893 -13283.223 -13283.223 290.82387 290.82387 67408.659 67408.659 -646.94708 -646.94708 22000 -13135.389 -13135.389 -13285.144 -13285.144 289.71082 289.71082 67398.753 67398.753 -657.57291 -657.57291 Loop time of 79.9805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.217 hours/ns, 12.503 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.73 | 79.73 | 79.73 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041787 | 0.041787 | 0.041787 | 0.0 | 0.05 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.24 Other | | 0.02005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310158.0 ave 310158 max 310158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310158 Ave neighs/atom = 77.539500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.641958520084, Press = -0.497270820128128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13135.389 -13135.389 -13285.144 -13285.144 289.71082 289.71082 67398.753 67398.753 -657.57291 -657.57291 23000 -13128.35 -13128.35 -13283.501 -13283.501 300.15132 300.15132 67427.218 67427.218 -741.14294 -741.14294 Loop time of 77.2768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.466 hours/ns, 12.941 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.028 | 77.028 | 77.028 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059883 | 0.059883 | 0.059883 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16855 | 0.16855 | 0.16855 | 0.0 | 0.22 Other | | 0.02007 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310238.0 ave 310238 max 310238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310238 Ave neighs/atom = 77.559500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.537564392605, Press = 1.06785474765358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13128.35 -13128.35 -13283.501 -13283.501 300.15132 300.15132 67427.218 67427.218 -741.14294 -741.14294 24000 -13128.684 -13128.684 -13282.719 -13282.719 297.99267 297.99267 67356.515 67356.515 17.976713 17.976713 Loop time of 79.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.052 hours/ns, 12.597 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.138 | 79.138 | 79.138 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039764 | 0.039764 | 0.039764 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18812 | 0.18812 | 0.18812 | 0.0 | 0.24 Other | | 0.02004 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310188.0 ave 310188 max 310188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310188 Ave neighs/atom = 77.547000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45270742944, Press = 1.88114346778718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13128.684 -13128.684 -13282.719 -13282.719 297.99267 297.99267 67356.515 67356.515 17.976713 17.976713 25000 -13134.541 -13134.541 -13285.06 -13285.06 291.18846 291.18846 67255.655 67255.655 946.05438 946.05438 Loop time of 76.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.381 hours/ns, 12.992 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.722 | 76.722 | 76.722 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041385 | 0.041385 | 0.041385 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18904 | 0.18904 | 0.18904 | 0.0 | 0.25 Other | | 0.02012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310080.0 ave 310080 max 310080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310080 Ave neighs/atom = 77.520000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364279828078, Press = 0.769598002309451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13134.541 -13134.541 -13285.06 -13285.06 291.18846 291.18846 67255.655 67255.655 946.05438 946.05438 26000 -13129.519 -13129.519 -13281.917 -13281.917 294.82325 294.82325 67306.504 67306.504 629.90512 629.90512 Loop time of 79.5217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.089 hours/ns, 12.575 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.274 | 79.274 | 79.274 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041291 | 0.041291 | 0.041291 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18614 | 0.18614 | 0.18614 | 0.0 | 0.23 Other | | 0.01993 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310336.0 ave 310336 max 310336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310336 Ave neighs/atom = 77.584000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310472264069, Press = -0.266481680293113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13129.519 -13129.519 -13281.917 -13281.917 294.82325 294.82325 67306.504 67306.504 629.90512 629.90512 27000 -13132.571 -13132.571 -13281.564 -13281.564 288.23771 288.23771 67323.252 67323.252 431.02161 431.02161 Loop time of 77.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.603 hours/ns, 12.858 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.543 | 77.543 | 77.543 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.22 Other | | 0.02011 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310052.0 ave 310052 max 310052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310052 Ave neighs/atom = 77.513000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217308837824, Press = -0.564126112931861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13132.571 -13132.571 -13281.564 -13281.564 288.23771 288.23771 67323.252 67323.252 431.02161 431.02161 28000 -13129.924 -13129.924 -13282.039 -13282.039 294.27776 294.27776 67354.255 67354.255 78.919785 78.919785 Loop time of 76.9937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.387 hours/ns, 12.988 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.726 | 76.726 | 76.726 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039828 | 0.039828 | 0.039828 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20816 | 0.20816 | 0.20816 | 0.0 | 0.27 Other | | 0.02007 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310158.0 ave 310158 max 310158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310158 Ave neighs/atom = 77.539500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176846115313, Press = -0.708340973859045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13129.924 -13129.924 -13282.039 -13282.039 294.27776 294.27776 67354.255 67354.255 78.919785 78.919785 29000 -13125.483 -13125.483 -13279.823 -13279.823 298.58156 298.58156 67406.855 67406.855 -279.68787 -279.68787 Loop time of 75.9602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.100 hours/ns, 13.165 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.732 | 75.732 | 75.732 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.22 Other | | 0.02012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309994.0 ave 309994 max 309994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309994 Ave neighs/atom = 77.498500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186390879194, Press = -0.716787018187152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13125.483 -13125.483 -13279.823 -13279.823 298.58156 298.58156 67406.855 67406.855 -279.68787 -279.68787 30000 -13131.663 -13131.663 -13282.615 -13282.615 292.02764 292.02764 67426.854 67426.854 -828.93102 -828.93102 Loop time of 79.1702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.992 hours/ns, 12.631 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.925 | 78.925 | 78.925 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03949 | 0.03949 | 0.03949 | 0.0 | 0.05 Output | 6.12e-05 | 6.12e-05 | 6.12e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.21 Other | | 0.03763 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309902.0 ave 309902 max 309902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309902 Ave neighs/atom = 77.475500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 67361.3640154951 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0