# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521521747112274*${_u_distance} variable latticeconst_converted equal 3.521521747112274*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52152174711227 Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2152 35.2152 35.2152) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43670.7976237263 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43670.7976237263*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43670.7976237263 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22960.954 -22960.954 -23122.825 -23122.825 313.15 313.15 43670.798 43670.798 3959.1081 3959.1081 1000 -22787.777 -22787.777 -22948.22 -22948.22 310.38684 310.38684 44145.977 44145.977 -425.11164 -425.11164 Loop time of 2227.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 618.800 hours/ns, 0.449 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2227.5 | 2227.5 | 2227.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036098 | 0.036098 | 0.036098 | 0.0 | 0.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.01 Other | | 0.018 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22787.777 -22787.777 -22948.22 -22948.22 310.38684 310.38684 44145.977 44145.977 -425.11164 -425.11164 2000 -22798.518 -22798.518 -22960.806 -22960.806 313.9575 313.9575 44134.704 44134.704 -1102.7631 -1102.7631 Loop time of 2247.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.373 hours/ns, 0.445 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2247.5 | 2247.5 | 2247.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22925 | 0.22925 | 0.22925 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324834 ave 324834 max 324834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324834 Ave neighs/atom = 81.2085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22798.518 -22798.518 -22960.806 -22960.806 313.9575 313.9575 44134.704 44134.704 -1102.7631 -1102.7631 3000 -22798.174 -22798.174 -22956.063 -22956.063 305.44804 305.44804 44093.648 44093.648 1055.1483 1055.1483 Loop time of 2237.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.423 hours/ns, 0.447 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2236.9 | 2236.9 | 2236.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055811 | 0.055811 | 0.055811 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.01 Other | | 0.01798 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324790 ave 324790 max 324790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324790 Ave neighs/atom = 81.1975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22798.174 -22798.174 -22956.063 -22956.063 305.44804 305.44804 44093.648 44093.648 1055.1483 1055.1483 4000 -22796.315 -22796.315 -22956.225 -22956.225 309.3554 309.3554 44106.756 44106.756 541.20573 541.20573 Loop time of 2229.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.240 hours/ns, 0.449 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229 | 2229 | 2229 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20983 | 0.20983 | 0.20983 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325162 ave 325162 max 325162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325162 Ave neighs/atom = 81.2905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22796.315 -22796.315 -22956.225 -22956.225 309.3554 309.3554 44106.756 44106.756 541.20573 541.20573 5000 -22799.67 -22799.67 -22961.412 -22961.412 312.90052 312.90052 44147.13 44147.13 -1822.5035 -1822.5035 Loop time of 2234.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.792 hours/ns, 0.447 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2234.6 | 2234.6 | 2234.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20976 | 0.20976 | 0.20976 | 0.0 | 0.01 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325160 ave 325160 max 325160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325160 Ave neighs/atom = 81.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.497583454065, Press = 402.599453150038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22799.67 -22799.67 -22961.412 -22961.412 312.90052 312.90052 44147.13 44147.13 -1822.5035 -1822.5035 6000 -22794.593 -22794.593 -22957.622 -22957.622 315.39026 315.39026 44113.757 44113.757 166.40897 166.40897 Loop time of 2229.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.370 hours/ns, 0.448 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229.4 | 2229.4 | 2229.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036265 | 0.036265 | 0.036265 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22494 | 0.22494 | 0.22494 | 0.0 | 0.01 Other | | 0.03813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324790 ave 324790 max 324790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324790 Ave neighs/atom = 81.1975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.744233151345, Press = -19.9537995735851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22794.593 -22794.593 -22957.622 -22957.622 315.39026 315.39026 44113.757 44113.757 166.40897 166.40897 7000 -22799.747 -22799.747 -22962.018 -22962.018 313.9242 313.9242 44061.34 44061.34 2113.2462 2113.2462 Loop time of 2232.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.276 hours/ns, 0.448 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2232.6 | 2232.6 | 2232.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27448 | 0.27448 | 0.27448 | 0.0 | 0.01 Other | | 0.03844 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324966 ave 324966 max 324966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324966 Ave neighs/atom = 81.2415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.038422071383, Press = 30.1591061662459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22799.747 -22799.747 -22962.018 -22962.018 313.9242 313.9242 44061.34 44061.34 2113.2462 2113.2462 8000 -22795.647 -22795.647 -22958.112 -22958.112 314.2998 314.2998 44146.58 44146.58 -1406.734 -1406.734 Loop time of 2232.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.183 hours/ns, 0.448 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2232.4 | 2232.4 | 2232.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056174 | 0.056174 | 0.056174 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17491 | 0.17491 | 0.17491 | 0.0 | 0.01 Other | | 0.01826 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325390 ave 325390 max 325390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325390 Ave neighs/atom = 81.3475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.06769253779, Press = 18.7473880557947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22795.647 -22795.647 -22958.112 -22958.112 314.2998 314.2998 44146.58 44146.58 -1406.734 -1406.734 9000 -22799.118 -22799.118 -22959.052 -22959.052 309.40403 309.40403 44118.404 44118.404 -307.3216 -307.3216 Loop time of 2251.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 625.346 hours/ns, 0.444 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2251 | 2251 | 2251 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0561 | 0.0561 | 0.0561 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21697 | 0.21697 | 0.21697 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324900 ave 324900 max 324900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324900 Ave neighs/atom = 81.225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.696957802596, Press = 0.521755874203577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22799.118 -22799.118 -22959.052 -22959.052 309.40403 309.40403 44118.404 44118.404 -307.3216 -307.3216 10000 -22795.692 -22795.692 -22960.036 -22960.036 317.93537 317.93537 44093.782 44093.782 882.60746 882.60746 Loop time of 2237.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.490 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2237.1 | 2237.1 | 2237.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036483 | 0.036483 | 0.036483 | 0.0 | 0.00 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16528 | 0.16528 | 0.16528 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325048 ave 325048 max 325048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325048 Ave neighs/atom = 81.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.397684901177, Press = 6.69919308050998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22795.692 -22795.692 -22960.036 -22960.036 317.93537 317.93537 44093.782 44093.782 882.60746 882.60746 11000 -22799.074 -22799.074 -22961.589 -22961.589 314.39591 314.39591 44116.727 44116.727 -395.15343 -395.15343 Loop time of 2242.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.828 hours/ns, 0.446 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.9 | 2241.9 | 2241.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036196 | 0.036196 | 0.036196 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20457 | 0.20457 | 0.20457 | 0.0 | 0.01 Other | | 0.01849 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324974 ave 324974 max 324974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324974 Ave neighs/atom = 81.2435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.358134016864, Press = 8.91685002818406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22799.074 -22799.074 -22961.589 -22961.589 314.39591 314.39591 44116.727 44116.727 -395.15343 -395.15343 12000 -22796.107 -22796.107 -22956.309 -22956.309 309.92258 309.92258 44131.196 44131.196 -603.35496 -603.35496 Loop time of 2239.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.002 hours/ns, 0.447 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2239 | 2239 | 2239 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03631 | 0.03631 | 0.03631 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19425 | 0.19425 | 0.19425 | 0.0 | 0.01 Other | | 0.01818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324938 ave 324938 max 324938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324938 Ave neighs/atom = 81.2345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.223081993875, Press = 4.89637204365873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22796.107 -22796.107 -22956.309 -22956.309 309.92258 309.92258 44131.196 44131.196 -603.35496 -603.35496 13000 -22793.712 -22793.712 -22956.577 -22956.577 315.07332 315.07332 44117.444 44117.444 64.079661 64.079661 Loop time of 2223.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.583 hours/ns, 0.450 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223 | 2223 | 2223 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075812 | 0.075812 | 0.075812 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21322 | 0.21322 | 0.21322 | 0.0 | 0.01 Other | | 0.03795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324880 ave 324880 max 324880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324880 Ave neighs/atom = 81.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.461120691227, Press = 1.07542930127037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22793.712 -22793.712 -22956.577 -22956.577 315.07332 315.07332 44117.444 44117.444 64.079661 64.079661 14000 -22797.902 -22797.902 -22959.693 -22959.693 312.99618 312.99618 44083.21 44083.21 1336.941 1336.941 Loop time of 2222.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.313 hours/ns, 0.450 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2222.1 | 2222.1 | 2222.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056233 | 0.056233 | 0.056233 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.01 Other | | 0.03819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325016 ave 325016 max 325016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325016 Ave neighs/atom = 81.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.509264218746, Press = 5.14637732271639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22797.902 -22797.902 -22959.693 -22959.693 312.99618 312.99618 44083.21 44083.21 1336.941 1336.941 15000 -22791.673 -22791.673 -22954.217 -22954.217 314.45194 314.45194 44160.033 44160.033 -1725.1749 -1725.1749 Loop time of 2241.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.771 hours/ns, 0.446 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.8 | 2241.8 | 2241.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325188 ave 325188 max 325188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325188 Ave neighs/atom = 81.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772772921474, Press = 7.18768649850083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22791.673 -22791.673 -22954.217 -22954.217 314.45194 314.45194 44160.033 44160.033 -1725.1749 -1725.1749 16000 -22798.534 -22798.534 -22958.953 -22958.953 310.3406 310.3406 44130.385 44130.385 -863.40755 -863.40755 Loop time of 2224.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.809 hours/ns, 0.450 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223.8 | 2223.8 | 2223.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056022 | 0.056022 | 0.056022 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21514 | 0.21514 | 0.21514 | 0.0 | 0.01 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324614 ave 324614 max 324614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324614 Ave neighs/atom = 81.1535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.811274515229, Press = -2.28236531820357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22798.534 -22798.534 -22958.953 -22958.953 310.3406 310.3406 44130.385 44130.385 -863.40755 -863.40755 17000 -22796.662 -22796.662 -22957.606 -22957.606 311.35699 311.35699 44075.164 44075.164 1980.5586 1980.5586 Loop time of 2250.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 625.107 hours/ns, 0.444 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2250.2 | 2250.2 | 2250.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03608 | 0.03608 | 0.03608 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 0.01 Other | | 0.03805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324912 ave 324912 max 324912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324912 Ave neighs/atom = 81.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.883050303307, Press = 3.65289379823516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22796.662 -22796.662 -22957.606 -22957.606 311.35699 311.35699 44075.164 44075.164 1980.5586 1980.5586 18000 -22797.264 -22797.264 -22960.394 -22960.394 315.58704 315.58704 44121.289 44121.289 -472.21265 -472.21265 Loop time of 2238.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.703 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2237.8 | 2237.8 | 2237.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036169 | 0.036169 | 0.036169 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23414 | 0.23414 | 0.23414 | 0.0 | 0.01 Other | | 0.0184 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325190 ave 325190 max 325190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325190 Ave neighs/atom = 81.2975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.881679406862, Press = 3.73308029166534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22797.264 -22797.264 -22960.394 -22960.394 315.58704 315.58704 44121.289 44121.289 -472.21265 -472.21265 19000 -22801.999 -22801.999 -22960.441 -22960.441 306.518 306.518 44110.767 44110.767 -78.768111 -78.768111 Loop time of 2261.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 628.092 hours/ns, 0.442 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2260.8 | 2260.8 | 2260.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056015 | 0.056015 | 0.056015 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21489 | 0.21489 | 0.21489 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324884 ave 324884 max 324884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324884 Ave neighs/atom = 81.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84877013386, Press = 1.43554229474592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22801.999 -22801.999 -22960.441 -22960.441 306.518 306.518 44110.767 44110.767 -78.768111 -78.768111 20000 -22796.194 -22796.194 -22958.459 -22958.459 313.91242 313.91242 44103.807 44103.807 520.51059 520.51059 Loop time of 2217.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 615.896 hours/ns, 0.451 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2216.9 | 2216.9 | 2216.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096237 | 0.096237 | 0.096237 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19433 | 0.19433 | 0.19433 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325040 ave 325040 max 325040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325040 Ave neighs/atom = 81.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.739663159251, Press = 2.54243918241593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22796.194 -22796.194 -22958.459 -22958.459 313.91242 313.91242 44103.807 44103.807 520.51059 520.51059 21000 -22803.565 -22803.565 -22960.56 -22960.56 303.7164 303.7164 44113.194 44113.194 -246.54381 -246.54381 Loop time of 2232.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.072 hours/ns, 0.448 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2232 | 2232 | 2232 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036132 | 0.036132 | 0.036132 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17414 | 0.17414 | 0.17414 | 0.0 | 0.01 Other | | 0.01799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325140 ave 325140 max 325140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325140 Ave neighs/atom = 81.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.693050168219, Press = 2.58145725504225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22803.565 -22803.565 -22960.56 -22960.56 303.7164 303.7164 44113.194 44113.194 -246.54381 -246.54381 22000 -22795.225 -22795.225 -22957.71 -22957.71 314.33844 314.33844 44131.347 44131.347 -722.44891 -722.44891 Loop time of 2237.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.605 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2237.5 | 2237.5 | 2237.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22439 | 0.22439 | 0.22439 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325006 ave 325006 max 325006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325006 Ave neighs/atom = 81.2515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.632513068333, Press = -0.319095546077992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22795.225 -22795.225 -22957.71 -22957.71 314.33844 314.33844 44131.347 44131.347 -722.44891 -722.44891 23000 -22799.54 -22799.54 -22957.576 -22957.576 305.73101 305.73101 44075.708 44075.708 1827.9502 1827.9502 Loop time of 2060.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.323 hours/ns, 0.485 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2060.1 | 2060.1 | 2060.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03594 | 0.03594 | 0.03594 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16878 | 0.16878 | 0.16878 | 0.0 | 0.01 Other | | 0.01824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325000 ave 325000 max 325000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325000 Ave neighs/atom = 81.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.605145466985, Press = 1.25652778013293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22799.54 -22799.54 -22957.576 -22957.576 305.73101 305.73101 44075.708 44075.708 1827.9502 1827.9502 24000 -22797.996 -22797.996 -22961.925 -22961.925 317.13226 317.13226 44123.669 44123.669 -685.72018 -685.72018 Loop time of 2061.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.540 hours/ns, 0.485 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2060.9 | 2060.9 | 2060.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036114 | 0.036114 | 0.036114 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17484 | 0.17484 | 0.17484 | 0.0 | 0.01 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325194 ave 325194 max 325194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325194 Ave neighs/atom = 81.2985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.606193572156, Press = 3.81833574898947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22797.996 -22797.996 -22961.925 -22961.925 317.13226 317.13226 44123.669 44123.669 -685.72018 -685.72018 25000 -22795.375 -22795.375 -22957.085 -22957.085 312.83954 312.83954 44165.023 44165.023 -2212.4367 -2212.4367 Loop time of 2059.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.070 hours/ns, 0.486 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2059.2 | 2059.2 | 2059.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036062 | 0.036062 | 0.036062 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.01 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324860 ave 324860 max 324860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324860 Ave neighs/atom = 81.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.529363261465, Press = -0.705006435735363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22795.375 -22795.375 -22957.085 -22957.085 312.83954 312.83954 44165.023 44165.023 -2212.4367 -2212.4367 26000 -22798.611 -22798.611 -22960.072 -22960.072 312.35708 312.35708 44048.561 44048.561 2983.7893 2983.7893 Loop time of 2060.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.307 hours/ns, 0.485 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2060.1 | 2060.1 | 2060.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036147 | 0.036147 | 0.036147 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.01 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324732 ave 324732 max 324732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324732 Ave neighs/atom = 81.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.553176266722, Press = -0.659256142763749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22798.611 -22798.611 -22960.072 -22960.072 312.35708 312.35708 44048.561 44048.561 2983.7893 2983.7893 27000 -22796.982 -22796.982 -22958.538 -22958.538 312.54067 312.54067 44104.015 44104.015 493.60396 493.60396 Loop time of 2057.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.628 hours/ns, 0.486 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2057.6 | 2057.6 | 2057.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07621 | 0.07621 | 0.07621 | 0.0 | 0.00 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.1952 | 0.1952 | 0.1952 | 0.0 | 0.01 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325536 ave 325536 max 325536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325536 Ave neighs/atom = 81.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.671968233033, Press = 3.75993122231495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22796.982 -22796.982 -22958.538 -22958.538 312.54067 312.54067 44104.015 44104.015 493.60396 493.60396 28000 -22794.026 -22794.026 -22956.978 -22956.978 315.24156 315.24156 44144.358 44144.358 -1159.7679 -1159.7679 Loop time of 2075.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 576.463 hours/ns, 0.482 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2075 | 2075 | 2075 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.235 | 0.235 | 0.235 | 0.0 | 0.01 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325068 ave 325068 max 325068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325068 Ave neighs/atom = 81.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.733273394501, Press = 0.729505110334027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22794.026 -22794.026 -22956.978 -22956.978 315.24156 315.24156 44144.358 44144.358 -1159.7679 -1159.7679 29000 -22797.126 -22797.126 -22958.156 -22958.156 311.52216 311.52216 44110.314 44110.314 267.70218 267.70218 Loop time of 1893.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.915 hours/ns, 0.528 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.1 | 1893.1 | 1893.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324876 ave 324876 max 324876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324876 Ave neighs/atom = 81.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77817896874, Press = 0.514392475146883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22797.126 -22797.126 -22958.156 -22958.156 311.52216 311.52216 44110.314 44110.314 267.70218 267.70218 30000 -22798.872 -22798.872 -22960.919 -22960.919 313.49045 313.49045 44091.981 44091.981 830.221 830.221 Loop time of 1894.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.344 hours/ns, 0.528 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894.6 | 1894.6 | 1894.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036269 | 0.036269 | 0.036269 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325112 ave 325112 max 325112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325112 Ave neighs/atom = 81.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.717434230442, Press = 1.96503221276797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22798.872 -22798.872 -22960.919 -22960.919 313.49045 313.49045 44091.981 44091.981 830.221 830.221 31000 -22799.628 -22799.628 -22960.578 -22960.578 311.36818 311.36818 44157.385 44157.385 -2241.2672 -2241.2672 Loop time of 1895.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.613 hours/ns, 0.527 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1895.6 | 1895.6 | 1895.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325210 ave 325210 max 325210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325210 Ave neighs/atom = 81.3025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.748351151297, Press = 2.94146619380371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22799.628 -22799.628 -22960.578 -22960.578 311.36818 311.36818 44157.385 44157.385 -2241.2672 -2241.2672 32000 -22794.433 -22794.433 -22958.034 -22958.034 316.49775 316.49775 44135.561 44135.561 -868.09107 -868.09107 Loop time of 1898.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 527.338 hours/ns, 0.527 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1898.2 | 1898.2 | 1898.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035969 | 0.035969 | 0.035969 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324730 ave 324730 max 324730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324730 Ave neighs/atom = 81.1825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.771843905691, Press = -1.77313540813075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22794.433 -22794.433 -22958.034 -22958.034 316.49775 316.49775 44135.561 44135.561 -868.09107 -868.09107 33000 -22798.669 -22798.669 -22960.958 -22960.958 313.95917 313.95917 44078.102 44078.102 1506.998 1506.998 Loop time of 1883.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.221 hours/ns, 0.531 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1883.3 | 1883.3 | 1883.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065873 | 0.065873 | 0.065873 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17431 | 0.17431 | 0.17431 | 0.0 | 0.01 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324858 ave 324858 max 324858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324858 Ave neighs/atom = 81.2145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.778400790083, Press = 1.5471206158098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22798.669 -22798.669 -22960.958 -22960.958 313.95917 313.95917 44078.102 44078.102 1506.998 1506.998 34000 -22793.419 -22793.419 -22956.9 -22956.9 316.26558 316.26558 44131.783 44131.783 -633.17658 -633.17658 Loop time of 1889.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.730 hours/ns, 0.529 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.8 | 1888.8 | 1888.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 0.01 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325244 ave 325244 max 325244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325244 Ave neighs/atom = 81.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.788208103492, Press = 2.04600309163354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22793.419 -22793.419 -22956.9 -22956.9 316.26558 316.26558 44131.783 44131.783 -633.17658 -633.17658 35000 -22799.087 -22799.087 -22959.414 -22959.414 310.16351 310.16351 44128.933 44128.933 -836.25174 -836.25174 Loop time of 1894.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.272 hours/ns, 0.528 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894.4 | 1894.4 | 1894.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035978 | 0.035978 | 0.035978 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324778 ave 324778 max 324778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324778 Ave neighs/atom = 81.1945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802103028042, Press = 0.159521454152547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22799.087 -22799.087 -22959.414 -22959.414 310.16351 310.16351 44128.933 44128.933 -836.25174 -836.25174 36000 -22795.904 -22795.904 -22957.759 -22957.759 313.11868 313.11868 44046.907 44046.907 3242.213 3242.213 Loop time of 1899.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 527.570 hours/ns, 0.527 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1899 | 1899 | 1899 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036149 | 0.036149 | 0.036149 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.01 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324780 ave 324780 max 324780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324780 Ave neighs/atom = 81.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773372883441, Press = 0.632456637724786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22795.904 -22795.904 -22957.759 -22957.759 313.11868 313.11868 44046.907 44046.907 3242.213 3242.213 37000 -22799.23 -22799.23 -22962.464 -22962.464 315.78653 315.78653 44123.352 44123.352 -765.79566 -765.79566 Loop time of 1862.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 517.313 hours/ns, 0.537 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1862.1 | 1862.1 | 1862.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.01 Other | | 0.01833 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325398 ave 325398 max 325398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325398 Ave neighs/atom = 81.3495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.726316893005, Press = 3.94032218184267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22799.23 -22799.23 -22962.464 -22962.464 315.78653 315.78653 44123.352 44123.352 -765.79566 -765.79566 38000 -22798.964 -22798.964 -22959.567 -22959.567 310.69716 310.69716 44144.054 44144.054 -1549.7126 -1549.7126 Loop time of 1886.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.050 hours/ns, 0.530 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886.3 | 1886.3 | 1886.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036156 | 0.036156 | 0.036156 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19477 | 0.19477 | 0.19477 | 0.0 | 0.01 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324936 ave 324936 max 324936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324936 Ave neighs/atom = 81.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.756586990738, Press = 0.453918497095138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22798.964 -22798.964 -22959.567 -22959.567 310.69716 310.69716 44144.054 44144.054 -1549.7126 -1549.7126 39000 -22793.084 -22793.084 -22956.697 -22956.697 316.52089 316.52089 44099.919 44099.919 969.15216 969.15216 Loop time of 1878.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.734 hours/ns, 0.532 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1878 | 1878 | 1878 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036104 | 0.036104 | 0.036104 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.01 Other | | 0.01814 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324822 ave 324822 max 324822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324822 Ave neighs/atom = 81.2055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.804635493156, Press = 0.260832600993989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22793.084 -22793.084 -22956.697 -22956.697 316.52089 316.52089 44099.919 44099.919 969.15216 969.15216 40000 -22797.712 -22797.712 -22958.762 -22958.762 311.5609 311.5609 44099.236 44099.236 693.66879 693.66879 Loop time of 1725.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 479.233 hours/ns, 0.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725 | 1725 | 1725 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036222 | 0.036222 | 0.036222 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325144 ave 325144 max 325144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325144 Ave neighs/atom = 81.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.877640217659, Press = 2.0489908809955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22797.712 -22797.712 -22958.762 -22958.762 311.5609 311.5609 44099.236 44099.236 693.66879 693.66879 41000 -22798.986 -22798.986 -22961.259 -22961.259 313.92829 313.92829 44177.541 44177.541 -3229.4499 -3229.4499 Loop time of 1717.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.168 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1717.6 | 1717.6 | 1717.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036095 | 0.036095 | 0.036095 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324968 ave 324968 max 324968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324968 Ave neighs/atom = 81.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892444202821, Press = 0.376605747700094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22798.986 -22798.986 -22961.259 -22961.259 313.92829 313.92829 44177.541 44177.541 -3229.4499 -3229.4499 42000 -22796.734 -22796.734 -22958.938 -22958.938 313.79437 313.79437 44080.592 44080.592 1564.9611 1564.9611 Loop time of 1720.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.950 hours/ns, 0.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1720.4 | 1720.4 | 1720.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324652 ave 324652 max 324652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324652 Ave neighs/atom = 81.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.920097477005, Press = -1.34547427238786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22796.734 -22796.734 -22958.938 -22958.938 313.79437 313.79437 44080.592 44080.592 1564.9611 1564.9611 43000 -22792.662 -22792.662 -22956.306 -22956.306 316.58031 316.58031 44090.488 44090.488 1390.7887 1390.7887 Loop time of 1718.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.475 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1718.7 | 1718.7 | 1718.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325276 ave 325276 max 325276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325276 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929792012917, Press = 1.89229953085279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22792.662 -22792.662 -22956.306 -22956.306 316.58031 316.58031 44090.488 44090.488 1390.7887 1390.7887 44000 -22795.931 -22795.931 -22957.911 -22957.911 313.36065 313.36065 44146.462 44146.462 -1456.2184 -1456.2184 Loop time of 1719.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.610 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1719.2 | 1719.2 | 1719.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035943 | 0.035943 | 0.035943 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325196 ave 325196 max 325196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325196 Ave neighs/atom = 81.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.942696553588, Press = 1.19543926404569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22795.931 -22795.931 -22957.911 -22957.911 313.36065 313.36065 44146.462 44146.462 -1456.2184 -1456.2184 45000 -22796.665 -22796.665 -22959.657 -22959.657 315.32004 315.32004 44115.473 44115.473 -128.73958 -128.73958 Loop time of 1719.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.586 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1719.1 | 1719.1 | 1719.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.01 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324822 ave 324822 max 324822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324822 Ave neighs/atom = 81.2055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.935816639778, Press = -0.182573292357105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22796.665 -22796.665 -22959.657 -22959.657 315.32004 315.32004 44115.473 44115.473 -128.73958 -128.73958 46000 -22790.096 -22790.096 -22953.775 -22953.775 316.64833 316.64833 44064.348 44064.348 2826.489 2826.489 Loop time of 1718.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.343 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1718.2 | 1718.2 | 1718.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036198 | 0.036198 | 0.036198 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.01 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325002 ave 325002 max 325002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325002 Ave neighs/atom = 81.2505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9714672534, Press = 1.39574141086581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22790.096 -22790.096 -22953.775 -22953.775 316.64833 316.64833 44064.348 44064.348 2826.489 2826.489 47000 -22797.707 -22797.707 -22958.19 -22958.19 310.46598 310.46598 44156.504 44156.504 -1959.938 -1959.938 Loop time of 1721.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.196 hours/ns, 0.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1721.3 | 1721.3 | 1721.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.01 Other | | 0.0182 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325258 ave 325258 max 325258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325258 Ave neighs/atom = 81.3145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.009483356442, Press = 3.1601993417769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22797.707 -22797.707 -22958.19 -22958.19 310.46598 310.46598 44156.504 44156.504 -1959.938 -1959.938 48000 -22791.548 -22791.548 -22957.122 -22957.122 320.31395 320.31395 44145.053 44145.053 -1192.1222 -1192.1222 Loop time of 1724.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.933 hours/ns, 0.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1724 | 1724 | 1724 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.01 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324644 ave 324644 max 324644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324644 Ave neighs/atom = 81.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 44114.2653439759 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0