# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.580486714839936*${_u_distance} variable latticeconst_converted equal 5.580486714839936*1 lattice fcc ${latticeconst_converted} lattice fcc 5.58048671483994 Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.804867 55.804867 55.804867) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 kim_interactions Ca #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_000 pair_coeff * * Ca #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 173786.579609503 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 173786.579609503/(1*1*${_u_distance}) variable V0_metal equal 173786.579609503/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 173786.579609503*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 173786.579609503 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7187.791 -7187.791 -7360 -7360 333.15 333.15 173786.58 173786.58 1058.4204 1058.4204 1000 -7028.7305 -7028.7305 -7205.6838 -7205.6838 342.32816 342.32816 178735.84 178735.84 -374.75799 -374.75799 Loop time of 68.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.906 hours/ns, 14.693 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.609 | 67.609 | 67.609 | 0.0 | 99.34 Neigh | 0.19478 | 0.19478 | 0.19478 | 0.0 | 0.29 Comm | 0.063923 | 0.063923 | 0.063923 | 0.0 | 0.09 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.17645 | 0.17645 | 0.17645 | 0.0 | 0.26 Other | | 0.01682 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 194604.0 ave 194604 max 194604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194604 Ave neighs/atom = 48.651000 Neighbor list builds = 9 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7028.7305 -7028.7305 -7205.6838 -7205.6838 342.32816 342.32816 178735.84 178735.84 -374.75799 -374.75799 2000 -7031.4309 -7031.4309 -7199.6964 -7199.6964 325.52104 325.52104 178262.26 178262.26 114.35475 114.35475 Loop time of 68.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.923 hours/ns, 14.679 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.677 | 67.677 | 67.677 | 0.0 | 99.34 Neigh | 0.073083 | 0.073083 | 0.073083 | 0.0 | 0.11 Comm | 0.048336 | 0.048336 | 0.048336 | 0.0 | 0.07 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.26319 | 0.26319 | 0.26319 | 0.0 | 0.39 Other | | 0.06227 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195286.0 ave 195286 max 195286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195286 Ave neighs/atom = 48.821500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7031.4309 -7031.4309 -7199.6964 -7199.6964 325.52104 325.52104 178262.26 178262.26 114.35475 114.35475 3000 -7038.2988 -7038.2988 -7204.7164 -7204.7164 321.94613 321.94613 178202.33 178202.33 95.635871 95.635871 Loop time of 62.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.451 hours/ns, 15.917 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.411 | 62.411 | 62.411 | 0.0 | 99.34 Neigh | 0.091459 | 0.091459 | 0.091459 | 0.0 | 0.15 Comm | 0.047955 | 0.047955 | 0.047955 | 0.0 | 0.08 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.25694 | 0.25694 | 0.25694 | 0.0 | 0.41 Other | | 0.01693 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195438.0 ave 195438 max 195438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195438 Ave neighs/atom = 48.859500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7038.2988 -7038.2988 -7204.7164 -7204.7164 321.94613 321.94613 178202.33 178202.33 95.635871 95.635871 4000 -7025.6077 -7025.6077 -7202.7864 -7202.7864 342.76422 342.76422 178469.74 178469.74 -59.21596 -59.21596 Loop time of 66.1133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.365 hours/ns, 15.126 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.584 | 65.584 | 65.584 | 0.0 | 99.20 Neigh | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.20 Comm | 0.067982 | 0.067982 | 0.067982 | 0.0 | 0.10 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.31414 | 0.31414 | 0.31414 | 0.0 | 0.48 Other | | 0.01712 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824.00 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195218.0 ave 195218 max 195218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195218 Ave neighs/atom = 48.804500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7025.6077 -7025.6077 -7202.7864 -7202.7864 342.76422 342.76422 178469.74 178469.74 -59.21596 -59.21596 5000 -7036.1796 -7036.1796 -7210.5369 -7210.5369 337.30601 337.30601 178097.12 178097.12 93.253223 93.253223 Loop time of 60.3806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.772 hours/ns, 16.562 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.006 | 60.006 | 60.006 | 0.0 | 99.38 Neigh | 0.092817 | 0.092817 | 0.092817 | 0.0 | 0.15 Comm | 0.047735 | 0.047735 | 0.047735 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.21746 | 0.21746 | 0.21746 | 0.0 | 0.36 Other | | 0.01697 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195466.0 ave 195466 max 195466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195466 Ave neighs/atom = 48.866500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.809550976974, Press = -69.6311010414225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7036.1796 -7036.1796 -7210.5369 -7210.5369 337.30601 337.30601 178097.12 178097.12 93.253223 93.253223 6000 -7028.2234 -7028.2234 -7205.2011 -7205.2011 342.37536 342.37536 178693.01 178693.01 -331.95941 -331.95941 Loop time of 65.0644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.073 hours/ns, 15.369 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.641 | 64.641 | 64.641 | 0.0 | 99.35 Neigh | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.18 Comm | 0.028374 | 0.028374 | 0.028374 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24523 | 0.24523 | 0.24523 | 0.0 | 0.38 Other | | 0.03199 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194792.0 ave 194792 max 194792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194792 Ave neighs/atom = 48.698000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.135464561369, Press = 9.7421867182557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7028.2234 -7028.2234 -7205.2011 -7205.2011 342.37536 342.37536 178693.01 178693.01 -331.95941 -331.95941 7000 -7031.8786 -7031.8786 -7206.4371 -7206.4371 337.69521 337.69521 177849.56 177849.56 414.57641 414.57641 Loop time of 61.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.098 hours/ns, 16.246 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.055 | 61.055 | 61.055 | 0.0 | 99.19 Neigh | 0.07938 | 0.07938 | 0.07938 | 0.0 | 0.13 Comm | 0.068136 | 0.068136 | 0.068136 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.33307 | 0.33307 | 0.33307 | 0.0 | 0.54 Other | | 0.01682 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195566.0 ave 195566 max 195566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195566 Ave neighs/atom = 48.891500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816655138087, Press = -2.60345304914552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7031.8786 -7031.8786 -7206.4371 -7206.4371 337.69521 337.69521 177849.56 177849.56 414.57641 414.57641 8000 -7031.0166 -7031.0166 -7201.8595 -7201.8595 330.50725 330.50725 178581.67 178581.67 -252.1631 -252.1631 Loop time of 62.1619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.267 hours/ns, 16.087 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.696 | 61.696 | 61.696 | 0.0 | 99.25 Neigh | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.21 Comm | 0.047744 | 0.047744 | 0.047744 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 0.44 Other | | 0.01681 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195238.0 ave 195238 max 195238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195238 Ave neighs/atom = 48.809500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.155022980795, Press = 1.49563085424935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7031.0166 -7031.0166 -7201.8595 -7201.8595 330.50725 330.50725 178581.67 178581.67 -252.1631 -252.1631 9000 -7035.3788 -7035.3788 -7205.7774 -7205.7774 329.64755 329.64755 178001.51 178001.51 237.93503 237.93503 Loop time of 65.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.172 hours/ns, 15.286 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.973 | 64.973 | 64.973 | 0.0 | 99.32 Neigh | 0.08561 | 0.08561 | 0.08561 | 0.0 | 0.13 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.29348 | 0.29348 | 0.29348 | 0.0 | 0.45 Other | | 0.03703 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195298.0 ave 195298 max 195298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195298 Ave neighs/atom = 48.824500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.645504773411, Press = 0.965398931186901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7035.3788 -7035.3788 -7205.7774 -7205.7774 329.64755 329.64755 178001.51 178001.51 237.93503 237.93503 10000 -7038.8093 -7038.8093 -7207.5587 -7207.5587 326.45709 326.45709 178324.17 178324.17 -90.520105 -90.520105 Loop time of 60.5777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.827 hours/ns, 16.508 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.241 | 60.241 | 60.241 | 0.0 | 99.44 Neigh | 0.10621 | 0.10621 | 0.10621 | 0.0 | 0.18 Comm | 0.029439 | 0.029439 | 0.029439 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 0.30 Other | | 0.01702 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195686.0 ave 195686 max 195686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195686 Ave neighs/atom = 48.921500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.534075998072, Press = 0.654652841826159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7038.8093 -7038.8093 -7207.5587 -7207.5587 326.45709 326.45709 178324.17 178324.17 -90.520105 -90.520105 11000 -7031.645 -7031.645 -7202.8671 -7202.8671 331.24075 331.24075 178202.49 178202.49 120.92021 120.92021 Loop time of 58.7106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.308 hours/ns, 17.033 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.402 | 58.402 | 58.402 | 0.0 | 99.48 Neigh | 0.099394 | 0.099394 | 0.099394 | 0.0 | 0.17 Comm | 0.027862 | 0.027862 | 0.027862 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.28 Other | | 0.01705 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195472.0 ave 195472 max 195472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195472 Ave neighs/atom = 48.868000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.461945067218, Press = 1.30145884221981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7031.645 -7031.645 -7202.8671 -7202.8671 331.24075 331.24075 178202.49 178202.49 120.92021 120.92021 12000 -7035.3114 -7035.3114 -7206.9462 -7206.9462 332.03918 332.03918 178481.49 178481.49 -205.66065 -205.66065 Loop time of 60.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.673 hours/ns, 16.661 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.642 | 59.642 | 59.642 | 0.0 | 99.37 Neigh | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.17 Comm | 0.0509 | 0.0509 | 0.0509 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.19167 | 0.19167 | 0.19167 | 0.0 | 0.32 Other | | 0.03725 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195076.0 ave 195076 max 195076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195076 Ave neighs/atom = 48.769000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.221913072567, Press = -0.367874659114585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7035.3114 -7035.3114 -7206.9462 -7206.9462 332.03918 332.03918 178481.49 178481.49 -205.66065 -205.66065 13000 -7034.0876 -7034.0876 -7205.9062 -7205.9062 332.39476 332.39476 178022.67 178022.67 276.1822 276.1822 Loop time of 57.2148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.893 hours/ns, 17.478 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.762 | 56.762 | 56.762 | 0.0 | 99.21 Neigh | 0.098474 | 0.098474 | 0.098474 | 0.0 | 0.17 Comm | 0.05805 | 0.05805 | 0.05805 | 0.0 | 0.10 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.27952 | 0.27952 | 0.27952 | 0.0 | 0.49 Other | | 0.0171 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195834.0 ave 195834 max 195834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195834 Ave neighs/atom = 48.958500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.358489286627, Press = 1.75866997854673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7034.0876 -7034.0876 -7205.9062 -7205.9062 332.39476 332.39476 178022.67 178022.67 276.1822 276.1822 14000 -7029.674 -7029.674 -7203.8056 -7203.8056 336.86946 336.86946 178511.17 178511.17 -178.38029 -178.38029 Loop time of 58.1293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.147 hours/ns, 17.203 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.751 | 57.751 | 57.751 | 0.0 | 99.35 Neigh | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.17 Comm | 0.028057 | 0.028057 | 0.028057 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.23257 | 0.23257 | 0.23257 | 0.0 | 0.40 Other | | 0.01695 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194740.0 ave 194740 max 194740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194740 Ave neighs/atom = 48.685000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.40301626366, Press = -1.975716312086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7029.674 -7029.674 -7203.8056 -7203.8056 336.86946 336.86946 178511.17 178511.17 -178.38029 -178.38029 15000 -7034.2763 -7034.2763 -7205.7294 -7205.7294 331.6878 331.6878 178291.03 178291.03 -0.70983592 -0.70983592 Loop time of 56.3127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.642 hours/ns, 17.758 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.909 | 55.909 | 55.909 | 0.0 | 99.28 Neigh | 0.095036 | 0.095036 | 0.095036 | 0.0 | 0.17 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26306 | 0.26306 | 0.26306 | 0.0 | 0.47 Other | | 0.01724 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195704.0 ave 195704 max 195704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195704 Ave neighs/atom = 48.926000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.307251490005, Press = 1.50647197497001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7034.2763 -7034.2763 -7205.7294 -7205.7294 331.6878 331.6878 178291.03 178291.03 -0.70983592 -0.70983592 16000 -7032.214 -7032.214 -7204.8689 -7204.8689 334.01279 334.01279 178290.89 178290.89 5.0952652 5.0952652 Loop time of 74.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.615 hours/ns, 13.475 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.66 | 73.66 | 73.66 | 0.0 | 99.25 Neigh | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.21 Comm | 0.047953 | 0.047953 | 0.047953 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.33398 | 0.33398 | 0.33398 | 0.0 | 0.45 Other | | 0.01711 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194740.0 ave 194740 max 194740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194740 Ave neighs/atom = 48.685000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.297385932018, Press = -0.474042652141267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7032.214 -7032.214 -7204.8689 -7204.8689 334.01279 334.01279 178290.89 178290.89 5.0952652 5.0952652 17000 -7032.0404 -7032.0404 -7203.0357 -7203.0357 330.80191 330.80191 178404 178404 -74.570232 -74.570232 Loop time of 67.2052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.668 hours/ns, 14.880 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.667 | 66.667 | 66.667 | 0.0 | 99.20 Neigh | 0.1412 | 0.1412 | 0.1412 | 0.0 | 0.21 Comm | 0.088016 | 0.088016 | 0.088016 | 0.0 | 0.13 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.29254 | 0.29254 | 0.29254 | 0.0 | 0.44 Other | | 0.01686 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195320.0 ave 195320 max 195320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195320 Ave neighs/atom = 48.830000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.420868094834, Press = 0.704891415435303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7032.0404 -7032.0404 -7203.0357 -7203.0357 330.80191 330.80191 178404 178404 -74.570232 -74.570232 18000 -7024.1856 -7024.1856 -7199.7566 -7199.7566 339.65416 339.65416 178489.86 178489.86 -67.21689 -67.21689 Loop time of 68.803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.112 hours/ns, 14.534 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.401 | 68.401 | 68.401 | 0.0 | 99.42 Neigh | 0.095893 | 0.095893 | 0.095893 | 0.0 | 0.14 Comm | 0.077683 | 0.077683 | 0.077683 | 0.0 | 0.11 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.19148 | 0.19148 | 0.19148 | 0.0 | 0.28 Other | | 0.03682 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194846.0 ave 194846 max 194846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194846 Ave neighs/atom = 48.711500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.513166480862, Press = -0.379463340242581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7024.1856 -7024.1856 -7199.7566 -7199.7566 339.65416 339.65416 178489.86 178489.86 -67.21689 -67.21689 19000 -7032.3867 -7032.3867 -7203.038 -7203.038 330.13654 330.13654 178227 178227 111.14524 111.14524 Loop time of 70.0281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.452 hours/ns, 14.280 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.538 | 69.538 | 69.538 | 0.0 | 99.30 Neigh | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.17 Comm | 0.047829 | 0.047829 | 0.047829 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.30414 | 0.30414 | 0.30414 | 0.0 | 0.43 Other | | 0.01704 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195584.0 ave 195584 max 195584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195584 Ave neighs/atom = 48.896000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.61504014719, Press = 0.296117572227285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7032.3867 -7032.3867 -7203.038 -7203.038 330.13654 330.13654 178227 178227 111.14524 111.14524 20000 -7028.8823 -7028.8823 -7202.648 -7202.648 336.16146 336.16146 178403.41 178403.41 -44.273854 -44.273854 Loop time of 65.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.324 hours/ns, 15.160 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.528 | 65.528 | 65.528 | 0.0 | 99.34 Neigh | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.23 Comm | 0.067682 | 0.067682 | 0.067682 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 0.31 Other | | 0.01705 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195024.0 ave 195024 max 195024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195024 Ave neighs/atom = 48.756000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.568522417687, Press = -0.338096603722514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7028.8823 -7028.8823 -7202.648 -7202.648 336.16146 336.16146 178403.41 178403.41 -44.273854 -44.273854 21000 -7032.2618 -7032.2618 -7203.0181 -7203.0181 330.33949 330.33949 178340.69 178340.69 -10.315373 -10.315373 Loop time of 65.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.303 hours/ns, 15.177 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.461 | 65.461 | 65.461 | 0.0 | 99.35 Neigh | 0.07177 | 0.07177 | 0.07177 | 0.0 | 0.11 Comm | 0.027895 | 0.027895 | 0.027895 | 0.0 | 0.04 Output | 6.13e-05 | 6.13e-05 | 6.13e-05 | 0.0 | 0.00 Modify | 0.29208 | 0.29208 | 0.29208 | 0.0 | 0.44 Other | | 0.03701 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195258.0 ave 195258 max 195258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195258 Ave neighs/atom = 48.814500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.732687574547, Press = 0.190812896806561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7032.2618 -7032.2618 -7203.0181 -7203.0181 330.33949 330.33949 178340.69 178340.69 -10.315373 -10.315373 22000 -7032.6628 -7032.6628 -7204.0382 -7204.0382 331.53727 331.53727 178168.01 178168.01 126.7973 126.7973 Loop time of 68.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.132 hours/ns, 14.519 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.444 | 68.444 | 68.444 | 0.0 | 99.38 Neigh | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.16 Comm | 0.050935 | 0.050935 | 0.050935 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.22414 | 0.22414 | 0.22414 | 0.0 | 0.33 Other | | 0.04259 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195000.0 ave 195000 max 195000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195000 Ave neighs/atom = 48.750000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818194470656, Press = 0.00356919948659614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7032.6628 -7032.6628 -7204.0382 -7204.0382 331.53727 331.53727 178168.01 178168.01 126.7973 126.7973 23000 -7030.5416 -7030.5416 -7200.95 -7200.95 329.66658 329.66658 178447 178447 -99.961035 -99.961035 Loop time of 67.8173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.838 hours/ns, 14.746 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.407 | 67.407 | 67.407 | 0.0 | 99.39 Neigh | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.16 Comm | 0.028345 | 0.028345 | 0.028345 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.25454 | 0.25454 | 0.25454 | 0.0 | 0.38 Other | | 0.01671 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194962.0 ave 194962 max 194962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194962 Ave neighs/atom = 48.740500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814784031101, Press = -0.0394178814957465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7030.5416 -7030.5416 -7200.95 -7200.95 329.66658 329.66658 178447 178447 -99.961035 -99.961035 24000 -7033.5041 -7033.5041 -7203.5778 -7203.5778 329.01902 329.01902 178078.16 178078.16 231.40848 231.40848 Loop time of 67.1901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.664 hours/ns, 14.883 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.795 | 66.795 | 66.795 | 0.0 | 99.41 Neigh | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.15 Comm | 0.028674 | 0.028674 | 0.028674 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24256 | 0.24256 | 0.24256 | 0.0 | 0.36 Other | | 0.02212 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822.00 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195384.0 ave 195384 max 195384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195384 Ave neighs/atom = 48.846000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.743430949308, Press = 0.858891208322402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7033.5041 -7033.5041 -7203.5778 -7203.5778 329.01902 329.01902 178078.16 178078.16 231.40848 231.40848 25000 -7032.0976 -7032.0976 -7202.6564 -7202.6564 329.95765 329.95765 178472.37 178472.37 -117.12408 -117.12408 Loop time of 71.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.786 hours/ns, 14.039 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.749 | 70.749 | 70.749 | 0.0 | 99.33 Neigh | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.16 Comm | 0.068268 | 0.068268 | 0.068268 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.28101 | 0.28101 | 0.28101 | 0.0 | 0.39 Other | | 0.01733 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822.00 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195084.0 ave 195084 max 195084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195084 Ave neighs/atom = 48.771000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.870344134769, Press = -0.581119087207163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7032.0976 -7032.0976 -7202.6564 -7202.6564 329.95765 329.95765 178472.37 178472.37 -117.12408 -117.12408 26000 -7027.4741 -7027.4741 -7200.2885 -7200.2885 334.32112 334.32112 178328.49 178328.49 51.819475 51.819475 Loop time of 63.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.632 hours/ns, 15.754 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.962 | 62.962 | 62.962 | 0.0 | 99.19 Neigh | 0.17609 | 0.17609 | 0.17609 | 0.0 | 0.28 Comm | 0.027974 | 0.027974 | 0.027974 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26319 | 0.26319 | 0.26319 | 0.0 | 0.41 Other | | 0.04695 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195046.0 ave 195046 max 195046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195046 Ave neighs/atom = 48.761500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.915286037614, Press = 0.631952367045796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7027.4741 -7027.4741 -7200.2885 -7200.2885 334.32112 334.32112 178328.49 178328.49 51.819475 51.819475 27000 -7033.4356 -7033.4356 -7205.3469 -7205.3469 332.57403 332.57403 178178.76 178178.76 112.73118 112.73118 Loop time of 62.856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.460 hours/ns, 15.909 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.401 | 62.401 | 62.401 | 0.0 | 99.28 Neigh | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.21 Comm | 0.027841 | 0.027841 | 0.027841 | 0.0 | 0.04 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.23995 | 0.23995 | 0.23995 | 0.0 | 0.38 Other | | 0.057 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195390.0 ave 195390 max 195390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195390 Ave neighs/atom = 48.847500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.008036752693, Press = -0.299919360970711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7033.4356 -7033.4356 -7205.3469 -7205.3469 332.57403 332.57403 178178.76 178178.76 112.73118 112.73118 28000 -7029.0226 -7029.0226 -7201.3968 -7201.3968 333.46953 333.46953 178774.39 178774.39 -402.65558 -402.65558 Loop time of 63.495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.637 hours/ns, 15.749 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.122 | 63.122 | 63.122 | 0.0 | 99.41 Neigh | 0.1046 | 0.1046 | 0.1046 | 0.0 | 0.16 Comm | 0.027971 | 0.027971 | 0.027971 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.22325 | 0.22325 | 0.22325 | 0.0 | 0.35 Other | | 0.01702 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195084.0 ave 195084 max 195084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195084 Ave neighs/atom = 48.771000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.056274243486, Press = 0.925534847437366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7029.0226 -7029.0226 -7201.3968 -7201.3968 333.46953 333.46953 178774.39 178774.39 -402.65558 -402.65558 29000 -7032.4273 -7032.4273 -7205.651 -7205.651 335.11313 335.11313 177984.04 177984.04 275.02627 275.02627 Loop time of 63.32 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.589 hours/ns, 15.793 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.942 | 62.942 | 62.942 | 0.0 | 99.40 Neigh | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.19 Comm | 0.027829 | 0.027829 | 0.027829 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21454 | 0.21454 | 0.21454 | 0.0 | 0.34 Other | | 0.01678 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195056.0 ave 195056 max 195056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195056 Ave neighs/atom = 48.764000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.121272931332, Press = -0.451576514393407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7032.4273 -7032.4273 -7205.651 -7205.651 335.11313 335.11313 177984.04 177984.04 275.02627 275.02627 30000 -7030.8242 -7030.8242 -7203.7621 -7203.7621 334.56015 334.56015 178558.98 178558.98 -222.07753 -222.07753 Loop time of 60.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.852 hours/ns, 16.483 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.265 | 60.265 | 60.265 | 0.0 | 99.34 Neigh | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.17 Comm | 0.049001 | 0.049001 | 0.049001 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.22953 | 0.22953 | 0.22953 | 0.0 | 0.38 Other | | 0.02045 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823.00 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195210.0 ave 195210 max 195210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195210 Ave neighs/atom = 48.802500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 178321.766223472 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0