# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_000 pair_coeff * * Ni #=== END kim_interactions ==================================== 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 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11 11 11 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.961 43665.961 4212.4642 4212.4642 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.8124 -853.8124 Loop time of 108.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.039 hours/ns, 9.247 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.84 | 107.84 | 107.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059424 | 0.059424 | 0.059424 | 0.0 | 0.05 Output | 8.37e-05 | 8.37e-05 | 8.37e-05 | 0.0 | 0.00 Modify | 0.2282 | 0.2282 | 0.2282 | 0.0 | 0.21 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.8124 -853.8124 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66446 -887.66446 Loop time of 114.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.812 hours/ns, 8.732 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.29 | 114.29 | 114.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 0.03 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.17847 | 0.17847 | 0.17847 | 0.0 | 0.16 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360018.0 ave 360018 max 360018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360018 Ave neighs/atom = 90.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66446 -887.66446 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13211 523.13211 Loop time of 117.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.548 hours/ns, 8.534 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.92 | 116.92 | 116.92 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058755 | 0.058755 | 0.058755 | 0.0 | 0.05 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.17821 | 0.17821 | 0.17821 | 0.0 | 0.15 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360722.0 ave 360722 max 360722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360722 Ave neighs/atom = 90.180500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13211 523.13211 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12723 514.12723 Loop time of 117.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.777 hours/ns, 8.475 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.71 | 117.71 | 117.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.03 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.2129 | 0.2129 | 0.2129 | 0.0 | 0.18 Other | | 0.03885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361338.0 ave 361338 max 361338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361338 Ave neighs/atom = 90.334500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12723 514.12723 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.890805 24.890805 Loop time of 117.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.574 hours/ns, 8.528 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.03 | 117.03 | 117.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038667 | 0.038667 | 0.038667 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17732 | 0.17732 | 0.17732 | 0.0 | 0.15 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360932.0 ave 360932 max 360932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360932 Ave neighs/atom = 90.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.186924086433, Press = -457.136379363742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.890805 24.890805 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69747 335.69747 44248.817 44248.817 -1803.0244 -1803.0244 Loop time of 116.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.396 hours/ns, 8.574 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.38 | 116.38 | 116.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18535 | 0.18535 | 0.18535 | 0.0 | 0.16 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360782.0 ave 360782 max 360782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360782 Ave neighs/atom = 90.195500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.693656272581, Press = -17.236470862525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69747 335.69747 44248.817 44248.817 -1803.0244 -1803.0244 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.9984 565.9984 Loop time of 113.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.646 hours/ns, 8.778 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.64 | 113.64 | 113.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058963 | 0.058963 | 0.058963 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21297 | 0.21297 | 0.21297 | 0.0 | 0.19 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360462.0 ave 360462 max 360462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360462 Ave neighs/atom = 90.115500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.979382151009, Press = 29.8156616971949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.9984 565.9984 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7649 2684.7649 Loop time of 119.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.282 hours/ns, 8.346 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.55 | 119.55 | 119.55 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058692 | 0.058692 | 0.058692 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.15 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360356.0 ave 360356 max 360356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360356 Ave neighs/atom = 90.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.92683941973, Press = -9.08734070230708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7649 2684.7649 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11492 332.11492 44195.006 44195.006 -156.43421 -156.43421 Loop time of 117.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.655 hours/ns, 8.507 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.29 | 117.29 | 117.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.16 Other | | 0.03925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361652.0 ave 361652 max 361652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361652 Ave neighs/atom = 90.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.605830321327, Press = -14.2747326944465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11492 332.11492 44195.006 44195.006 -156.43421 -156.43421 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81852 330.81852 44217.769 44217.769 -676.65242 -676.65242 Loop time of 113.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.635 hours/ns, 8.781 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.59 | 113.59 | 113.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.24325 | 0.24325 | 0.24325 | 0.0 | 0.21 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360156.0 ave 360156 max 360156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360156 Ave neighs/atom = 90.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757070475455, Press = -3.69148460827635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81852 330.81852 44217.769 44217.769 -676.65242 -676.65242 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21107 329.21107 44188.626 44188.626 59.213081 59.213081 Loop time of 116.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.448 hours/ns, 8.561 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.55 | 116.55 | 116.55 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.18401 | 0.18401 | 0.18401 | 0.0 | 0.16 Other | | 0.03844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360652.0 ave 360652 max 360652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360652 Ave neighs/atom = 90.163000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.000101547498, Press = -1.13024799587504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21107 329.21107 44188.626 44188.626 59.213081 59.213081 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18579 334.18579 44156.712 44156.712 1604.3938 1604.3938 Loop time of 117.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.594 hours/ns, 8.522 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.08 | 117.08 | 117.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058697 | 0.058697 | 0.058697 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18261 | 0.18261 | 0.18261 | 0.0 | 0.16 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360940.0 ave 360940 max 360940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360940 Ave neighs/atom = 90.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.948490133084, Press = -2.28741907613155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18579 334.18579 44156.712 44156.712 1604.3938 1604.3938 13000 -17452.457 -17452.457 -17620.795 -17620.795 325.66046 325.66046 44201.928 44201.928 281.20406 281.20406 Loop time of 118.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.925 hours/ns, 8.437 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.24 | 118.24 | 118.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22798 | 0.22798 | 0.22798 | 0.0 | 0.19 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361434.0 ave 361434 max 361434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361434 Ave neighs/atom = 90.358500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.693835343202, Press = -11.5212654456848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.457 -17452.457 -17620.795 -17620.795 325.66046 325.66046 44201.928 44201.928 281.20406 281.20406 14000 -17458.587 -17458.587 -17626.774 -17626.774 325.36962 325.36962 44248.181 44248.181 -2250.9151 -2250.9151 Loop time of 114.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.729 hours/ns, 8.755 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.98 | 113.98 | 113.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038433 | 0.038433 | 0.038433 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.16 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360986.0 ave 360986 max 360986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360986 Ave neighs/atom = 90.246500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.651411170429, Press = -1.23562395736232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.587 -17458.587 -17626.774 -17626.774 325.36962 325.36962 44248.181 44248.181 -2250.9151 -2250.9151 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.8485 331.8485 44186.32 44186.32 782.82996 782.82996 Loop time of 114.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.685 hours/ns, 8.767 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.77 | 113.77 | 113.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069572 | 0.069572 | 0.069572 | 0.0 | 0.06 Output | 0.0001364 | 0.0001364 | 0.0001364 | 0.0 | 0.00 Modify | 0.20331 | 0.20331 | 0.20331 | 0.0 | 0.18 Other | | 0.02128 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359642.0 ave 359642 max 359642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359642 Ave neighs/atom = 89.910500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.669887899511, Press = 1.7626113954405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.8485 331.8485 44186.32 44186.32 782.82996 782.82996 16000 -17448.803 -17448.803 -17623.778 -17623.778 338.50063 338.50063 44197.134 44197.134 363.12503 363.12503 Loop time of 116.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.427 hours/ns, 8.566 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.46 | 116.46 | 116.46 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19904 | 0.19904 | 0.19904 | 0.0 | 0.17 Other | | 0.03847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361188.0 ave 361188 max 361188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361188 Ave neighs/atom = 90.297000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.698290514565, Press = -2.48377365671059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.803 -17448.803 -17623.778 -17623.778 338.50063 338.50063 44197.134 44197.134 363.12503 363.12503 17000 -17451.515 -17451.515 -17623.678 -17623.678 333.06213 333.06213 44202.687 44202.687 24.078413 24.078413 Loop time of 113.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.652 hours/ns, 8.776 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.65 | 113.65 | 113.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099712 | 0.099712 | 0.099712 | 0.0 | 0.09 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18113 | 0.18113 | 0.18113 | 0.0 | 0.16 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360682.0 ave 360682 max 360682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360682 Ave neighs/atom = 90.170500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.638279984523, Press = -1.52263532611367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.515 -17451.515 -17623.678 -17623.678 333.06213 333.06213 44202.687 44202.687 24.078413 24.078413 18000 -17459.148 -17459.148 -17626.726 -17626.726 324.19019 324.19019 44180.141 44180.141 543.88854 543.88854 Loop time of 114.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.835 hours/ns, 8.726 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.32 | 114.32 | 114.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054744 | 0.054744 | 0.054744 | 0.0 | 0.05 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.21375 | 0.21375 | 0.21375 | 0.0 | 0.19 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360640.0 ave 360640 max 360640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360640 Ave neighs/atom = 90.160000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.527441545387, Press = -1.92282728204657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.148 -17459.148 -17626.726 -17626.726 324.19019 324.19019 44180.141 44180.141 543.88854 543.88854 19000 -17453.752 -17453.752 -17623.207 -17623.207 327.82373 327.82373 44198.762 44198.762 109.9475 109.9475 Loop time of 114.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.827 hours/ns, 8.728 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 114.34 | 114.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038533 | 0.038533 | 0.038533 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18245 | 0.18245 | 0.18245 | 0.0 | 0.16 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360694.0 ave 360694 max 360694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360694 Ave neighs/atom = 90.173500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.527801690694, Press = -2.02540084462222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.752 -17453.752 -17623.207 -17623.207 327.82373 327.82373 44198.762 44198.762 109.9475 109.9475 20000 -17452.92 -17452.92 -17625.391 -17625.391 333.65629 333.65629 44194.733 44194.733 173.04238 173.04238 Loop time of 114.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.897 hours/ns, 8.708 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.58 | 114.58 | 114.58 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058896 | 0.058896 | 0.058896 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 0.15 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361124.0 ave 361124 max 361124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361124 Ave neighs/atom = 90.281000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.586768288279, Press = -2.130208854892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.92 -17452.92 -17625.391 -17625.391 333.65629 333.65629 44194.733 44194.733 173.04238 173.04238 21000 -17453.058 -17453.058 -17626.304 -17626.304 335.15645 335.15645 44207.248 44207.248 -500.91124 -500.91124 Loop time of 114.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.852 hours/ns, 8.721 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.43 | 114.43 | 114.43 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 0.03 Output | 6.69e-05 | 6.69e-05 | 6.69e-05 | 0.0 | 0.00 Modify | 0.18209 | 0.18209 | 0.18209 | 0.0 | 0.16 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360906.0 ave 360906 max 360906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360906 Ave neighs/atom = 90.226500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.59819866614, Press = -2.1462435802614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.058 -17453.058 -17626.304 -17626.304 335.15645 335.15645 44207.248 44207.248 -500.91124 -500.91124 22000 -17459.366 -17459.366 -17625.698 -17625.698 321.78077 321.78077 44223.078 44223.078 -1236.063 -1236.063 Loop time of 113.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.461 hours/ns, 8.829 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.94 | 112.94 | 112.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24327 | 0.24327 | 0.24327 | 0.0 | 0.21 Other | | 0.03844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360764.0 ave 360764 max 360764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360764 Ave neighs/atom = 90.191000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.582379838226, Press = -1.13952550517194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17459.366 -17459.366 -17625.698 -17625.698 321.78077 321.78077 44223.078 44223.078 -1236.063 -1236.063 23000 -17451.233 -17451.233 -17623.551 -17623.551 333.36007 333.36007 44186.785 44186.785 668.86465 668.86465 Loop time of 114.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.875 hours/ns, 8.715 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.42 | 114.42 | 114.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.16 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360142.0 ave 360142 max 360142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360142 Ave neighs/atom = 90.035500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.569528127897, Press = 1.19941775828365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17451.233 -17451.233 -17623.551 -17623.551 333.36007 333.36007 44186.785 44186.785 668.86465 668.86465 24000 -17458.43 -17458.43 -17627.251 -17627.251 326.59585 326.59585 44135.417 44135.417 2300.6856 2300.6856 Loop time of 115.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.187 hours/ns, 8.630 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.57 | 115.57 | 115.57 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058822 | 0.058822 | 0.058822 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.19 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360998.0 ave 360998 max 360998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360998 Ave neighs/atom = 90.249500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.521414956228, Press = -2.56316695676148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17458.43 -17458.43 -17627.251 -17627.251 326.59585 326.59585 44135.417 44135.417 2300.6856 2300.6856 25000 -17450.47 -17450.47 -17626.073 -17626.073 339.71688 339.71688 44233.68 44233.68 -1498.1692 -1498.1692 Loop time of 107.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.976 hours/ns, 9.267 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039369 | 0.039369 | 0.039369 | 0.0 | 0.04 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.17735 | 0.17735 | 0.17735 | 0.0 | 0.16 Other | | 0.03837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361730.0 ave 361730 max 361730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361730 Ave neighs/atom = 90.432500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.501045985896, Press = -5.07969631312118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17450.47 -17450.47 -17626.073 -17626.073 339.71688 339.71688 44233.68 44233.68 -1498.1692 -1498.1692 26000 -17447.073 -17447.073 -17625.148 -17625.148 344.49739 344.49739 44243.073 44243.073 -1750.4816 -1750.4816 Loop time of 107.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.951 hours/ns, 9.274 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.55 | 107.55 | 107.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038886 | 0.038886 | 0.038886 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.21177 | 0.21177 | 0.21177 | 0.0 | 0.20 Other | | 0.02215 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359756.0 ave 359756 max 359756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359756 Ave neighs/atom = 89.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.566776738853, Press = -0.651667158651624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17447.073 -17447.073 -17625.148 -17625.148 344.49739 344.49739 44243.073 44243.073 -1750.4816 -1750.4816 27000 -17454.495 -17454.495 -17625.076 -17625.076 330.00009 330.00009 44190.012 44190.012 392.20901 392.20901 Loop time of 104.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.951 hours/ns, 9.595 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104 | 104 | 104 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.16 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359962.0 ave 359962 max 359962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359962 Ave neighs/atom = 89.990500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.672379518776, Press = -0.259973102592686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17454.495 -17454.495 -17625.076 -17625.076 330.00009 330.00009 44190.012 44190.012 392.20901 392.20901 28000 -17446.188 -17446.188 -17623.575 -17623.575 343.1662 343.1662 44198.086 44198.086 382.78784 382.78784 Loop time of 105.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.401 hours/ns, 9.448 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.62 | 105.62 | 105.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040013 | 0.040013 | 0.040013 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.16 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361004.0 ave 361004 max 361004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361004 Ave neighs/atom = 90.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.772131392191, Press = -1.74750722651614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17446.188 -17446.188 -17623.575 -17623.575 343.1662 343.1662 44198.086 44198.086 382.78784 382.78784 29000 -17451.003 -17451.003 -17624.711 -17624.711 336.05049 336.05049 44227.54 44227.54 -1077.3092 -1077.3092 Loop time of 106.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.639 hours/ns, 9.372 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.48 | 106.48 | 106.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.15 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360862.0 ave 360862 max 360862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360862 Ave neighs/atom = 90.215500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802951924197, Press = -2.30070752444848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17451.003 -17451.003 -17624.711 -17624.711 336.05049 336.05049 44227.54 44227.54 -1077.3092 -1077.3092 30000 -17456.621 -17456.621 -17626.871 -17626.871 329.36129 329.36129 44254.05 44254.05 -2511.9989 -2511.9989 Loop time of 101.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.312 hours/ns, 9.811 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.69 | 101.69 | 101.69 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038695 | 0.038695 | 0.038695 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17332 | 0.17332 | 0.17332 | 0.0 | 0.17 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360058.0 ave 360058 max 360058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360058 Ave neighs/atom = 90.014500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.84426115123, Press = 0.909240236522713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17456.621 -17456.621 -17626.871 -17626.871 329.36129 329.36129 44254.05 44254.05 -2511.9989 -2511.9989 31000 -17450.849 -17450.849 -17625.555 -17625.555 337.97981 337.97981 44152.89 44152.89 1897.4468 1897.4468 Loop time of 102.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.477 hours/ns, 9.755 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.27 | 102.27 | 102.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03987 | 0.03987 | 0.03987 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18513 | 0.18513 | 0.18513 | 0.0 | 0.18 Other | | 0.02494 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359350.0 ave 359350 max 359350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359350 Ave neighs/atom = 89.837500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.850250889759, Press = 1.46499440873216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.849 -17450.849 -17625.555 -17625.555 337.97981 337.97981 44152.89 44152.89 1897.4468 1897.4468 32000 -17456.101 -17456.101 -17627.803 -17627.803 332.17019 332.17019 44165.27 44165.27 1144.207 1144.207 Loop time of 107.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.805 hours/ns, 9.320 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.06 | 107.06 | 107.06 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059204 | 0.059204 | 0.059204 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.15 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361480.0 ave 361480 max 361480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361480 Ave neighs/atom = 90.370000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.83108179545, Press = -2.05607989625624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17456.101 -17456.101 -17627.803 -17627.803 332.17019 332.17019 44165.27 44165.27 1144.207 1144.207 33000 -17452.439 -17452.439 -17624.912 -17624.912 333.66128 333.66128 44218.827 44218.827 -801.46834 -801.46834 Loop time of 103.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.850 hours/ns, 9.628 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03882 | 0.03882 | 0.03882 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18393 | 0.18393 | 0.18393 | 0.0 | 0.18 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360930.0 ave 360930 max 360930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360930 Ave neighs/atom = 90.232500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.836879983033, Press = -1.79600605319219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17452.439 -17452.439 -17624.912 -17624.912 333.66128 333.66128 44218.827 44218.827 -801.46834 -801.46834 34000 -17453.645 -17453.645 -17622.644 -17622.644 326.9409 326.9409 44213.224 44213.224 -379.80551 -379.80551 Loop time of 106.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.623 hours/ns, 9.377 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.42 | 106.42 | 106.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038706 | 0.038706 | 0.038706 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 0.15 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360202.0 ave 360202 max 360202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360202 Ave neighs/atom = 90.050500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821998082474, Press = -0.855809992689469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17453.645 -17453.645 -17622.644 -17622.644 326.9409 326.9409 44213.224 44213.224 -379.80551 -379.80551 35000 -17448.917 -17448.917 -17622.26 -17622.26 335.34428 335.34428 44198.453 44198.453 324.30812 324.30812 Loop time of 103.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.835 hours/ns, 9.633 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038536 | 0.038536 | 0.038536 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18729 | 0.18729 | 0.18729 | 0.0 | 0.18 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360460.0 ave 360460 max 360460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360460 Ave neighs/atom = 90.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792154645914, Press = -0.0935665429113141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17448.917 -17448.917 -17622.26 -17622.26 335.34428 335.34428 44198.453 44198.453 324.30812 324.30812 36000 -17452.8 -17452.8 -17626.566 -17626.566 336.16368 336.16368 44146.107 44146.107 1990.6397 1990.6397 Loop time of 109.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.406 hours/ns, 9.136 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.14 | 109.14 | 109.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058912 | 0.058912 | 0.058912 | 0.0 | 0.05 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.24577 | 0.24577 | 0.24577 | 0.0 | 0.22 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360874.0 ave 360874 max 360874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360874 Ave neighs/atom = 90.218500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.824405812824, Press = -1.40718073625528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17452.8 -17452.8 -17626.566 -17626.566 336.16368 336.16368 44146.107 44146.107 1990.6397 1990.6397 37000 -17452.672 -17452.672 -17625.23 -17625.23 333.8244 333.8244 44219.568 44219.568 -934.98644 -934.98644 Loop time of 105.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.192 hours/ns, 9.515 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.81 | 104.81 | 104.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.22459 | 0.22459 | 0.22459 | 0.0 | 0.21 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361902.0 ave 361902 max 361902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361902 Ave neighs/atom = 90.475500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849146720018, Press = -2.94423948772001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17452.672 -17452.672 -17625.23 -17625.23 333.8244 333.8244 44219.568 44219.568 -934.98644 -934.98644 38000 -17450.006 -17450.006 -17623.623 -17623.623 335.87399 335.87399 44249.197 44249.197 -2020.4968 -2020.4968 Loop time of 104.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.08 | 104.08 | 104.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058987 | 0.058987 | 0.058987 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18724 | 0.18724 | 0.18724 | 0.0 | 0.18 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360406.0 ave 360406 max 360406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360406 Ave neighs/atom = 90.101500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.921588850038, Press = -0.347458453950629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17450.006 -17450.006 -17623.623 -17623.623 335.87399 335.87399 44249.197 44249.197 -2020.4968 -2020.4968 39000 -17452.156 -17452.156 -17623.476 -17623.476 331.43041 331.43041 44189.734 44189.734 434.73617 434.73617 Loop time of 94.7609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.322 hours/ns, 10.553 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.526 | 94.526 | 94.526 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041011 | 0.041011 | 0.041011 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17557 | 0.17557 | 0.17557 | 0.0 | 0.19 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360266.0 ave 360266 max 360266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360266 Ave neighs/atom = 90.066500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.944489023258, Press = 0.210487593738195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17452.156 -17452.156 -17623.476 -17623.476 331.43041 331.43041 44189.734 44189.734 434.73617 434.73617 40000 -17454.297 -17454.297 -17627.089 -17627.089 334.27644 334.27644 44182.373 44182.373 432.89563 432.89563 Loop time of 98.6148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.393 hours/ns, 10.140 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.395 | 98.395 | 98.395 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038688 | 0.038688 | 0.038688 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.17 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361408.0 ave 361408 max 361408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361408 Ave neighs/atom = 90.352000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.022796873989, Press = -1.19997413670262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17454.297 -17454.297 -17627.089 -17627.089 334.27644 334.27644 44182.373 44182.373 432.89563 432.89563 41000 -17450.345 -17450.345 -17625.083 -17625.083 338.04271 338.04271 44197.646 44197.646 42.227307 42.227307 Loop time of 96.7958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.888 hours/ns, 10.331 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.564 | 96.564 | 96.564 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.17494 | 0.17494 | 0.17494 | 0.0 | 0.18 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361070.0 ave 361070 max 361070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361070 Ave neighs/atom = 90.267500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.046972455208, Press = -1.06591243957256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17450.345 -17450.345 -17625.083 -17625.083 338.04271 338.04271 44197.646 44197.646 42.227307 42.227307 42000 -17455.099 -17455.099 -17625.925 -17625.925 330.47436 330.47436 44199.222 44199.222 -154.53465 -154.53465 Loop time of 96.9149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.921 hours/ns, 10.318 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.655 | 96.655 | 96.655 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 0.04 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.21 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360926.0 ave 360926 max 360926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360926 Ave neighs/atom = 90.231500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.025641231802, Press = -0.974285334625782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17455.099 -17455.099 -17625.925 -17625.925 330.47436 330.47436 44199.222 44199.222 -154.53465 -154.53465 43000 -17460.551 -17460.551 -17630.109 -17630.109 328.0196 328.0196 44195.062 44195.062 -529.57126 -529.57126 Loop time of 96.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.873 hours/ns, 10.337 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.52 | 96.52 | 96.52 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.17 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360688.0 ave 360688 max 360688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360688 Ave neighs/atom = 90.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.028910023533, Press = -0.542920195672031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17460.551 -17460.551 -17630.109 -17630.109 328.0196 328.0196 44195.062 44195.062 -529.57126 -529.57126 44000 -17452.216 -17452.216 -17624.351 -17624.351 333.00705 333.00705 44174.651 44174.651 1015.6368 1015.6368 Loop time of 97.1037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.973 hours/ns, 10.298 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.87 | 96.87 | 96.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.04 Output | 6.19e-05 | 6.19e-05 | 6.19e-05 | 0.0 | 0.00 Modify | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.18 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360220.0 ave 360220 max 360220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360220 Ave neighs/atom = 90.055000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44198.1213397541 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0