# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917371600866318*${_u_distance} variable latticeconst_converted equal 3.917371600866318*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737160086632 Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.2021282468 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*1*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.2021282468*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.2021282468 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.202 60115.202 3059.728 3059.728 1000 -22732.544 -22732.544 -22902.764 -22902.764 329.30056 329.30056 60845.44 60845.44 -1580.3615 -1580.3615 Loop time of 46.1841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.829 hours/ns, 21.652 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 | 45.918 | 45.918 | 45.918 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060764 | 0.060764 | 0.060764 | 0.0 | 0.13 Output | 5.25e-05 | 5.25e-05 | 5.25e-05 | 0.0 | 0.00 Modify | 0.17792 | 0.17792 | 0.17792 | 0.0 | 0.39 Other | | 0.02704 | | | 0.06 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22732.544 -22732.544 -22902.764 -22902.764 329.30056 329.30056 60845.44 60845.44 -1580.3615 -1580.3615 2000 -22739.037 -22739.037 -22906.214 -22906.214 323.41507 323.41507 60724.514 60724.514 1434.2938 1434.2938 Loop time of 49.8172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.838 hours/ns, 20.073 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.589 | 49.589 | 49.589 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039008 | 0.039008 | 0.039008 | 0.0 | 0.08 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.17006 | 0.17006 | 0.17006 | 0.0 | 0.34 Other | | 0.01858 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311816.0 ave 311816 max 311816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311816 Ave neighs/atom = 77.954000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22739.037 -22739.037 -22906.214 -22906.214 323.41507 323.41507 60724.514 60724.514 1434.2938 1434.2938 3000 -22740.069 -22740.069 -22911.01 -22911.01 330.69818 330.69818 60765.022 60765.022 -56.364232 -56.364232 Loop time of 50.3716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.852 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.116 | 50.116 | 50.116 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038994 | 0.038994 | 0.038994 | 0.0 | 0.08 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.19753 | 0.19753 | 0.19753 | 0.0 | 0.39 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854.0 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.963500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22740.069 -22740.069 -22911.01 -22911.01 330.69818 330.69818 60765.022 60765.022 -56.364232 -56.364232 4000 -22735.013 -22735.013 -22910.839 -22910.839 340.14743 340.14743 60755.213 60755.213 220.00741 220.00741 Loop time of 49.2371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.677 hours/ns, 20.310 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.992 | 48.992 | 48.992 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038739 | 0.038739 | 0.038739 | 0.0 | 0.08 Output | 7.74e-05 | 7.74e-05 | 7.74e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.38 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22735.013 -22735.013 -22910.839 -22910.839 340.14743 340.14743 60755.213 60755.213 220.00741 220.00741 5000 -22742.351 -22742.351 -22917.87 -22917.87 339.55389 339.55389 60767.941 60767.941 -808.00151 -808.00151 Loop time of 51.4266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.285 hours/ns, 19.445 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.183 | 51.183 | 51.183 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044808 | 0.044808 | 0.044808 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.17994 | 0.17994 | 0.17994 | 0.0 | 0.35 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311866.0 ave 311866 max 311866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311866 Ave neighs/atom = 77.966500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.161666702952, Press = -235.407294215791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22742.351 -22742.351 -22917.87 -22917.87 339.55389 339.55389 60767.941 60767.941 -808.00151 -808.00151 6000 -22733.249 -22733.249 -22913.76 -22913.76 349.21042 349.21042 60784.582 60784.582 -820.00583 -820.00583 Loop time of 50.3489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.986 hours/ns, 19.861 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.081 | 50.081 | 50.081 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03904 | 0.03904 | 0.03904 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.21024 | 0.21024 | 0.21024 | 0.0 | 0.42 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894.0 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.973500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755147971581, Press = 37.5410560257981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22733.249 -22733.249 -22913.76 -22913.76 349.21042 349.21042 60784.582 60784.582 -820.00583 -820.00583 7000 -22741.507 -22741.507 -22912.603 -22912.603 330.99678 330.99678 60681.628 60681.628 2112.392 2112.392 Loop time of 47.7672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.269 hours/ns, 20.935 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.524 | 47.524 | 47.524 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18559 | 0.18559 | 0.18559 | 0.0 | 0.39 Other | | 0.01872 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696007125687, Press = -17.3467458590757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22741.507 -22741.507 -22912.603 -22912.603 330.99678 330.99678 60681.628 60681.628 2112.392 2112.392 8000 -22742.069 -22742.069 -22909.54 -22909.54 323.98276 323.98276 60824.223 60824.223 -1900.3133 -1900.3133 Loop time of 50.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.108 hours/ns, 19.689 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.549 | 50.549 | 50.549 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039073 | 0.039073 | 0.039073 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18343 | 0.18343 | 0.18343 | 0.0 | 0.36 Other | | 0.01869 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311876.0 ave 311876 max 311876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311876 Ave neighs/atom = 77.969000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879316245136, Press = -3.99873660456976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22742.069 -22742.069 -22909.54 -22909.54 323.98276 323.98276 60824.223 60824.223 -1900.3133 -1900.3133 9000 -22730.962 -22730.962 -22908.792 -22908.792 344.02386 344.02386 60751.007 60751.007 505.13288 505.13288 Loop time of 49.9846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.885 hours/ns, 20.006 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.742 | 49.742 | 49.742 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038862 | 0.038862 | 0.038862 | 0.0 | 0.08 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18536 | 0.18536 | 0.18536 | 0.0 | 0.37 Other | | 0.01875 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311864.0 ave 311864 max 311864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311864 Ave neighs/atom = 77.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371313427885, Press = 4.21038953155818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22730.962 -22730.962 -22908.792 -22908.792 344.02386 344.02386 60751.007 60751.007 505.13288 505.13288 10000 -22739.643 -22739.643 -22909.174 -22909.174 327.96848 327.96848 60748.354 60748.354 460.54051 460.54051 Loop time of 51.658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.349 hours/ns, 19.358 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.437 | 51.437 | 51.437 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039107 | 0.039107 | 0.039107 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.32 Other | | 0.01882 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311840.0 ave 311840 max 311840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311840 Ave neighs/atom = 77.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512096821262, Press = -4.3816896215603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22739.643 -22739.643 -22909.174 -22909.174 327.96848 327.96848 60748.354 60748.354 460.54051 460.54051 11000 -22735.609 -22735.609 -22907.586 -22907.586 332.70151 332.70151 60785.888 60785.888 -540.57833 -540.57833 Loop time of 49.3439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.707 hours/ns, 20.266 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.054 | 49.054 | 49.054 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067645 | 0.067645 | 0.067645 | 0.0 | 0.14 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.20377 | 0.20377 | 0.20377 | 0.0 | 0.41 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311844.0 ave 311844 max 311844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311844 Ave neighs/atom = 77.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.866920877955, Press = -0.257465899501272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22735.609 -22735.609 -22907.586 -22907.586 332.70151 332.70151 60785.888 60785.888 -540.57833 -540.57833 12000 -22736.469 -22736.469 -22910.336 -22910.336 336.3565 336.3565 60732.705 60732.705 881.61773 881.61773 Loop time of 48.383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.440 hours/ns, 20.668 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.115 | 48.115 | 48.115 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.08 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.2091 | 0.2091 | 0.2091 | 0.0 | 0.43 Other | | 0.01859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311780.0 ave 311780 max 311780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311780 Ave neighs/atom = 77.945000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.899391912366, Press = 1.90529743838007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22736.469 -22736.469 -22910.336 -22910.336 336.3565 336.3565 60732.705 60732.705 881.61773 881.61773 13000 -22739.969 -22739.969 -22908.096 -22908.096 325.25206 325.25206 60754.059 60754.059 390.02115 390.02115 Loop time of 60.5242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.812 hours/ns, 16.522 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.182 | 60.182 | 60.182 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080745 | 0.080745 | 0.080745 | 0.0 | 0.13 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.2432 | 0.2432 | 0.2432 | 0.0 | 0.40 Other | | 0.01853 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.884879383115, Press = -7.37533809910471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22739.969 -22739.969 -22908.096 -22908.096 325.25206 325.25206 60754.059 60754.059 390.02115 390.02115 14000 -22737.114 -22737.114 -22909.068 -22909.068 332.65798 332.65798 60827.811 60827.811 -1779.3184 -1779.3184 Loop time of 64.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.828 hours/ns, 15.581 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.889 | 63.889 | 63.889 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0588 | 0.0588 | 0.0588 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21387 | 0.21387 | 0.21387 | 0.0 | 0.33 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311874.0 ave 311874 max 311874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311874 Ave neighs/atom = 77.968500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.774723503519, Press = 3.94882564874577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22737.114 -22737.114 -22909.068 -22909.068 332.65798 332.65798 60827.811 60827.811 -1779.3184 -1779.3184 15000 -22740.926 -22740.926 -22912.346 -22912.346 331.6232 331.6232 60704.725 60704.725 1534.9226 1534.9226 Loop time of 61.4512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.070 hours/ns, 16.273 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.069 | 61.069 | 61.069 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.32395 | 0.32395 | 0.32395 | 0.0 | 0.53 Other | | 0.01882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311864.0 ave 311864 max 311864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311864 Ave neighs/atom = 77.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.632286910898, Press = 0.34955637071424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22740.926 -22740.926 -22912.346 -22912.346 331.6232 331.6232 60704.725 60704.725 1534.9226 1534.9226 16000 -22736.854 -22736.854 -22908.511 -22908.511 332.08252 332.08252 60802.213 60802.213 -939.69145 -939.69145 Loop time of 62.7285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.425 hours/ns, 15.942 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.439 | 62.439 | 62.439 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059451 | 0.059451 | 0.059451 | 0.0 | 0.09 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.21105 | 0.21105 | 0.21105 | 0.0 | 0.34 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540775237108, Press = -1.96030788526594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22736.854 -22736.854 -22908.511 -22908.511 332.08252 332.08252 60802.213 60802.213 -939.69145 -939.69145 17000 -22734.831 -22734.831 -22909.678 -22909.678 338.2546 338.2546 60769.502 60769.502 -116.04112 -116.04112 Loop time of 59.7584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.600 hours/ns, 16.734 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.519 | 59.519 | 59.519 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03866 | 0.03866 | 0.03866 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18189 | 0.18189 | 0.18189 | 0.0 | 0.30 Other | | 0.01844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311846.0 ave 311846 max 311846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311846 Ave neighs/atom = 77.961500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.503942607052, Press = 3.56900468604365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22734.831 -22734.831 -22909.678 -22909.678 338.2546 338.2546 60769.502 60769.502 -116.04112 -116.04112 18000 -22740.246 -22740.246 -22913.741 -22913.741 335.63613 335.63613 60709.029 60709.029 1273.2168 1273.2168 Loop time of 66.1743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.382 hours/ns, 15.112 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.805 | 65.805 | 65.805 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058845 | 0.058845 | 0.058845 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.27178 | 0.27178 | 0.27178 | 0.0 | 0.41 Other | | 0.03848 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.594913817071, Press = -1.9082536379826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22740.246 -22740.246 -22913.741 -22913.741 335.63613 335.63613 60709.029 60709.029 1273.2168 1273.2168 19000 -22734.924 -22734.924 -22906.061 -22906.061 331.07597 331.07597 60813.949 60813.949 -1130.9619 -1130.9619 Loop time of 62.5543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.376 hours/ns, 15.986 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.215 | 62.215 | 62.215 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077635 | 0.077635 | 0.077635 | 0.0 | 0.12 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.22274 | 0.22274 | 0.22274 | 0.0 | 0.36 Other | | 0.03871 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854.0 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.963500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.676240992511, Press = -0.892269148682963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22734.924 -22734.924 -22906.061 -22906.061 331.07597 331.07597 60813.949 60813.949 -1130.9619 -1130.9619 20000 -22742.652 -22742.652 -22912.99 -22912.99 329.53135 329.53135 60724.267 60724.267 955.34035 955.34035 Loop time of 68.8101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.114 hours/ns, 14.533 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.435 | 68.435 | 68.435 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070044 | 0.070044 | 0.070044 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.28609 | 0.28609 | 0.28609 | 0.0 | 0.42 Other | | 0.01882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311834.0 ave 311834 max 311834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311834 Ave neighs/atom = 77.958500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.575631818132, Press = 1.38430118943188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22742.652 -22742.652 -22912.99 -22912.99 329.53135 329.53135 60724.267 60724.267 955.34035 955.34035 21000 -22733.836 -22733.836 -22907.427 -22907.427 335.82456 335.82456 60759.554 60759.554 199.57742 199.57742 Loop time of 58.7963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.332 hours/ns, 17.008 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.481 | 58.481 | 58.481 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059042 | 0.059042 | 0.059042 | 0.0 | 0.10 Output | 6.49e-05 | 6.49e-05 | 6.49e-05 | 0.0 | 0.00 Modify | 0.23803 | 0.23803 | 0.23803 | 0.0 | 0.40 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.596744684871, Press = -1.07023043486602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22733.836 -22733.836 -22907.427 -22907.427 335.82456 335.82456 60759.554 60759.554 199.57742 199.57742 22000 -22743.032 -22743.032 -22912.731 -22912.731 328.29428 328.29428 60762.716 60762.716 -318.62877 -318.62877 Loop time of 67.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.672 hours/ns, 14.877 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.914 | 66.914 | 66.914 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040037 | 0.040037 | 0.040037 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20592 | 0.20592 | 0.20592 | 0.0 | 0.31 Other | | 0.05867 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311816.0 ave 311816 max 311816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311816 Ave neighs/atom = 77.954000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.577572996163, Press = 0.075235117418326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22743.032 -22743.032 -22912.731 -22912.731 328.29428 328.29428 60762.716 60762.716 -318.62877 -318.62877 23000 -22743.2 -22743.2 -22910.769 -22910.769 324.17343 324.17343 60729.005 60729.005 836.02253 836.02253 Loop time of 65.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.174 hours/ns, 15.285 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65 | 65 | 65 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.23 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25803 | 0.25803 | 0.25803 | 0.0 | 0.39 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854.0 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.963500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.554632677654, Press = 0.106189176236572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22743.2 -22743.2 -22910.769 -22910.769 324.17343 324.17343 60729.005 60729.005 836.02253 836.02253 24000 -22736.283 -22736.283 -22908.019 -22908.019 332.23368 332.23368 60805.148 60805.148 -1043.1369 -1043.1369 Loop time of 64.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.928 hours/ns, 15.494 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.22 | 64.22 | 64.22 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099024 | 0.099024 | 0.099024 | 0.0 | 0.15 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 0.32 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311882.0 ave 311882 max 311882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311882 Ave neighs/atom = 77.970500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446105158633, Press = -1.62641919015713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22736.283 -22736.283 -22908.019 -22908.019 332.23368 332.23368 60805.148 60805.148 -1043.1369 -1043.1369 25000 -22746.253 -22746.253 -22915.924 -22915.924 328.24024 328.24024 60736.861 60736.861 217.67891 217.67891 Loop time of 61.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.993 hours/ns, 16.347 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.888 | 60.888 | 60.888 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 0.06 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.2281 | 0.2281 | 0.2281 | 0.0 | 0.37 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311814.0 ave 311814 max 311814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311814 Ave neighs/atom = 77.953500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36440182224, Press = 2.376063922558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22746.253 -22746.253 -22915.924 -22915.924 328.24024 328.24024 60736.861 60736.861 217.67891 217.67891 26000 -22740.472 -22740.472 -22913.464 -22913.464 334.66517 334.66517 60700.317 60700.317 1567.3941 1567.3941 Loop time of 61.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.120 hours/ns, 16.225 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.32 | 61.32 | 61.32 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070276 | 0.070276 | 0.070276 | 0.0 | 0.11 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22375 | 0.22375 | 0.22375 | 0.0 | 0.36 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311880.0 ave 311880 max 311880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311880 Ave neighs/atom = 77.970000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.327655478229, Press = -1.95866298906219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22740.472 -22740.472 -22913.464 -22913.464 334.66517 334.66517 60700.317 60700.317 1567.3941 1567.3941 27000 -22734.106 -22734.106 -22908.736 -22908.736 337.83228 337.83228 60812.191 60812.191 -1402.4356 -1402.4356 Loop time of 62.5782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.383 hours/ns, 15.980 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.284 | 62.284 | 62.284 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059025 | 0.059025 | 0.059025 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21681 | 0.21681 | 0.21681 | 0.0 | 0.35 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910.0 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.977500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.351975118922, Press = -0.243648053200828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22734.106 -22734.106 -22908.736 -22908.736 337.83228 337.83228 60812.191 60812.191 -1402.4356 -1402.4356 28000 -22741.217 -22741.217 -22912.917 -22912.917 332.16504 332.16504 60733.284 60733.284 607.1503 607.1503 Loop time of 55.806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.502 hours/ns, 17.919 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.505 | 55.505 | 55.505 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0391 | 0.0391 | 0.0391 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.23335 | 0.23335 | 0.23335 | 0.0 | 0.42 Other | | 0.02876 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311838.0 ave 311838 max 311838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311838 Ave neighs/atom = 77.959500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.373498274537, Press = 0.520979139533944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22741.217 -22741.217 -22912.917 -22912.917 332.16504 332.16504 60733.284 60733.284 607.1503 607.1503 29000 -22740.105 -22740.105 -22912.67 -22912.67 333.83884 333.83884 60768.524 60768.524 -415.44732 -415.44732 Loop time of 61.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.949 hours/ns, 16.389 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.642 | 60.642 | 60.642 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074386 | 0.074386 | 0.074386 | 0.0 | 0.12 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24224 | 0.24224 | 0.24224 | 0.0 | 0.40 Other | | 0.05883 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311860.0 ave 311860 max 311860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311860 Ave neighs/atom = 77.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347916047875, Press = -0.844918075770908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22740.105 -22740.105 -22912.67 -22912.67 333.83884 333.83884 60768.524 60768.524 -415.44732 -415.44732 30000 -22734.747 -22734.747 -22907.103 -22907.103 333.43567 333.43567 60772.356 60772.356 -98.810447 -98.810447 Loop time of 58.8104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.336 hours/ns, 17.004 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.469 | 58.469 | 58.469 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03891 | 0.03891 | 0.03891 | 0.0 | 0.07 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.28412 | 0.28412 | 0.28412 | 0.0 | 0.48 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311882.0 ave 311882 max 311882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311882 Ave neighs/atom = 77.970500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 60759.8969886438 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0