# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850997865200043*${_u_distance} variable latticeconst_converted equal 2.850997865200043*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099786520004 Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509979 28.509979 28.509979) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4489947895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*1*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4489947895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4489947895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4196 -8489.4196 -8559.9991 -8559.9991 273.15 273.15 23173.449 23173.449 3253.1805 3253.1805 1000 -8424.6309 -8424.6309 -8497.0737 -8497.0737 280.36142 280.36142 23492.459 23492.459 -3347.2687 -3347.2687 Loop time of 43.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.972 ns/day, 12.169 hours/ns, 22.826 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.625 | 43.625 | 43.625 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068835 | 0.068835 | 0.068835 | 0.0 | 0.16 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.10484 | 0.10484 | 0.10484 | 0.0 | 0.24 Other | | 0.01097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8424.6309 -8424.6309 -8497.0737 -8497.0737 280.36142 280.36142 23492.459 23492.459 -3347.2687 -3347.2687 2000 -8419.493 -8419.493 -8489.4605 -8489.4605 270.78156 270.78156 23464.992 23464.992 700.23682 700.23682 Loop time of 47.7251 on 1 procs for 1000 steps with 2000 atoms Performance: 1.810 ns/day, 13.257 hours/ns, 20.953 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.581 | 47.581 | 47.581 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 0.05 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.085761 | 0.085761 | 0.085761 | 0.0 | 0.18 Other | | 0.03197 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216430.0 ave 216430 max 216430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216430 Ave neighs/atom = 108.21500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8419.493 -8419.493 -8489.4605 -8489.4605 270.78156 270.78156 23464.992 23464.992 700.23682 700.23682 3000 -8424.9576 -8424.9576 -8495.0986 -8495.0986 271.4529 271.4529 23444.824 23444.824 792.67557 792.67557 Loop time of 45.4207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.902 ns/day, 12.617 hours/ns, 22.016 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.237 | 45.237 | 45.237 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 0.06 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.28 Other | | 0.03102 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216046.0 ave 216046 max 216046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216046 Ave neighs/atom = 108.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8424.9576 -8424.9576 -8495.0986 -8495.0986 271.4529 271.4529 23444.824 23444.824 792.67557 792.67557 4000 -8420.7173 -8420.7173 -8492.4015 -8492.4015 277.42517 277.42517 23469.184 23469.184 -210.66082 -210.66082 Loop time of 45.2983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.907 ns/day, 12.583 hours/ns, 22.076 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.096 | 45.096 | 45.096 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 0.06 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.37 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217008.0 ave 217008 max 217008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217008 Ave neighs/atom = 108.50400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8420.7173 -8420.7173 -8492.4015 -8492.4015 277.42517 277.42517 23469.184 23469.184 -210.66082 -210.66082 5000 -8422.8164 -8422.8164 -8491.6824 -8491.6824 266.5188 266.5188 23483.382 23483.382 -1218.1541 -1218.1541 Loop time of 48.6876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.775 ns/day, 13.524 hours/ns, 20.539 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.429 | 48.429 | 48.429 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 0.05 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.41 Other | | 0.03115 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216350.0 ave 216350 max 216350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216350 Ave neighs/atom = 108.17500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.301670814449, Press = -135.650345001961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8422.8164 -8422.8164 -8491.6824 -8491.6824 266.5188 266.5188 23483.382 23483.382 -1218.1541 -1218.1541 6000 -8422.2057 -8422.2057 -8492.9783 -8492.9783 273.89736 273.89736 23432.967 23432.967 2319.9362 2319.9362 Loop time of 44.2779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.585 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.117 | 44.117 | 44.117 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.28 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216040.0 ave 216040 max 216040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216040 Ave neighs/atom = 108.02000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.254201826843, Press = -0.958241178760039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8422.2057 -8422.2057 -8492.9783 -8492.9783 273.89736 273.89736 23432.967 23432.967 2319.9362 2319.9362 7000 -8421.7728 -8421.7728 -8492.2823 -8492.2823 272.87895 272.87895 23503.119 23503.119 -2734.9727 -2734.9727 Loop time of 47.254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.126 hours/ns, 21.162 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.052 | 47.052 | 47.052 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065877 | 0.065877 | 0.065877 | 0.0 | 0.14 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.27 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216684.0 ave 216684 max 216684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216684 Ave neighs/atom = 108.34200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.646586588121, Press = 20.145435352788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8421.7728 -8421.7728 -8492.2823 -8492.2823 272.87895 272.87895 23503.119 23503.119 -2734.9727 -2734.9727 8000 -8423.1462 -8423.1462 -8493.5104 -8493.5104 272.31667 272.31667 23445.899 23445.899 1445.8026 1445.8026 Loop time of 47.0237 on 1 procs for 1000 steps with 2000 atoms Performance: 1.837 ns/day, 13.062 hours/ns, 21.266 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.857 | 46.857 | 46.857 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.28 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216282.0 ave 216282 max 216282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216282 Ave neighs/atom = 108.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.652218607996, Press = -20.3643636515108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8423.1462 -8423.1462 -8493.5104 -8493.5104 272.31667 272.31667 23445.899 23445.899 1445.8026 1445.8026 9000 -8421.5643 -8421.5643 -8492.8733 -8492.8733 275.97313 275.97313 23468.141 23468.141 -251.24942 -251.24942 Loop time of 42.2598 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.739 hours/ns, 23.663 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.092 | 42.092 | 42.092 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045933 | 0.045933 | 0.045933 | 0.0 | 0.11 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.090534 | 0.090534 | 0.090534 | 0.0 | 0.21 Other | | 0.03119 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216926.0 ave 216926 max 216926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216926 Ave neighs/atom = 108.46300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.526621473745, Press = 11.4518450204185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8421.5643 -8421.5643 -8492.8733 -8492.8733 275.97313 275.97313 23468.141 23468.141 -251.24942 -251.24942 10000 -8424.3293 -8424.3293 -8492.8486 -8492.8486 265.1768 265.1768 23457.483 23457.483 359.21511 359.21511 Loop time of 49.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.647 hours/ns, 20.354 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.894 | 48.894 | 48.894 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075705 | 0.075705 | 0.075705 | 0.0 | 0.15 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 0.26 Other | | 0.03109 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216782.0 ave 216782 max 216782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216782 Ave neighs/atom = 108.39100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457320276017, Press = -3.65892605641271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8424.3293 -8424.3293 -8492.8486 -8492.8486 265.1768 265.1768 23457.483 23457.483 359.21511 359.21511 11000 -8420.9399 -8420.9399 -8490.9941 -8490.9941 271.11691 271.11691 23456.173 23456.173 1179.0649 1179.0649 Loop time of 48.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.789 ns/day, 13.415 hours/ns, 20.706 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.008 | 48.008 | 48.008 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086442 | 0.086442 | 0.086442 | 0.0 | 0.18 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.18989 | 0.18989 | 0.18989 | 0.0 | 0.39 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216702.0 ave 216702 max 216702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216702 Ave neighs/atom = 108.35100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.574197063098, Press = 4.82522512589986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8420.9399 -8420.9399 -8490.9941 -8490.9941 271.11691 271.11691 23456.173 23456.173 1179.0649 1179.0649 12000 -8422.3509 -8422.3509 -8494.0276 -8494.0276 277.39621 277.39621 23498.312 23498.312 -2831.1309 -2831.1309 Loop time of 42.095 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.693 hours/ns, 23.756 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.923 | 41.923 | 41.923 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.06 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.11545 | 0.11545 | 0.11545 | 0.0 | 0.27 Other | | 0.03108 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216482.0 ave 216482 max 216482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216482 Ave neighs/atom = 108.24100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.505977036414, Press = -8.6386383508139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8422.3509 -8422.3509 -8494.0276 -8494.0276 277.39621 277.39621 23498.312 23498.312 -2831.1309 -2831.1309 13000 -8420.6274 -8420.6274 -8492.9579 -8492.9579 279.92654 279.92654 23429.69 23429.69 2782.6439 2782.6439 Loop time of 40.3386 on 1 procs for 1000 steps with 2000 atoms Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.15 | 40.15 | 40.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045829 | 0.045829 | 0.045829 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.33 Other | | 0.0109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216208.0 ave 216208 max 216208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216208 Ave neighs/atom = 108.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.833542354532, Press = 3.20021189449933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8420.6274 -8420.6274 -8492.9579 -8492.9579 279.92654 279.92654 23429.69 23429.69 2782.6439 2782.6439 14000 -8421.8309 -8421.8309 -8492.8859 -8492.8859 274.99056 274.99056 23494.323 23494.323 -2194.5473 -2194.5473 Loop time of 39.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.213 ns/day, 10.844 hours/ns, 25.616 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.911 | 38.911 | 38.911 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026242 | 0.026242 | 0.026242 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.23 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216904.0 ave 216904 max 216904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216904 Ave neighs/atom = 108.45200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.885869733281, Press = 1.24013079956726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8421.8309 -8421.8309 -8492.8859 -8492.8859 274.99056 274.99056 23494.323 23494.323 -2194.5473 -2194.5473 15000 -8424.1717 -8424.1717 -8494.6197 -8494.6197 272.64116 272.64116 23452.268 23452.268 488.64583 488.64583 Loop time of 39.6349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.010 hours/ns, 25.230 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.448 | 39.448 | 39.448 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025858 | 0.025858 | 0.025858 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.38 Other | | 0.01108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216196.0 ave 216196 max 216196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216196 Ave neighs/atom = 108.09800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.772010629942, Press = 0.421897336283586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8424.1717 -8424.1717 -8494.6197 -8494.6197 272.64116 272.64116 23452.268 23452.268 488.64583 488.64583 16000 -8422.0618 -8422.0618 -8492.8805 -8492.8805 274.07565 274.07565 23458.063 23458.063 505.37909 505.37909 Loop time of 42.1926 on 1 procs for 1000 steps with 2000 atoms Performance: 2.048 ns/day, 11.720 hours/ns, 23.701 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.966 | 41.966 | 41.966 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025839 | 0.025839 | 0.025839 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18953 | 0.18953 | 0.18953 | 0.0 | 0.45 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216798.0 ave 216798 max 216798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216798 Ave neighs/atom = 108.39900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.617076300201, Press = 1.5694874965431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8422.0618 -8422.0618 -8492.8805 -8492.8805 274.07565 274.07565 23458.063 23458.063 505.37909 505.37909 17000 -8419.4885 -8419.4885 -8490.3453 -8490.3453 274.22319 274.22319 23491.293 23491.293 -1248.0554 -1248.0554 Loop time of 39.1188 on 1 procs for 1000 steps with 2000 atoms Performance: 2.209 ns/day, 10.866 hours/ns, 25.563 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.91 | 38.91 | 38.91 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.39 Other | | 0.03105 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216708.0 ave 216708 max 216708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216708 Ave neighs/atom = 108.35400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53097428988, Press = -3.28438052208909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8419.4885 -8419.4885 -8490.3453 -8490.3453 274.22319 274.22319 23491.293 23491.293 -1248.0554 -1248.0554 18000 -8421.0626 -8421.0626 -8494.4848 -8494.4848 284.15154 284.15154 23426.271 23426.271 2626.9696 2626.9696 Loop time of 39.8208 on 1 procs for 1000 steps with 2000 atoms Performance: 2.170 ns/day, 11.061 hours/ns, 25.112 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.621 | 39.621 | 39.621 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032439 | 0.032439 | 0.032439 | 0.0 | 0.08 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.39 Other | | 0.01105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216184.0 ave 216184 max 216184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216184 Ave neighs/atom = 108.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.643300985199, Press = -0.722851340064274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8421.0626 -8421.0626 -8494.4848 -8494.4848 284.15154 284.15154 23426.271 23426.271 2626.9696 2626.9696 19000 -8425.101 -8425.101 -8495.3567 -8495.3567 271.89682 271.89682 23494.626 23494.626 -2849.8844 -2849.8844 Loop time of 40.3932 on 1 procs for 1000 steps with 2000 atoms Performance: 2.139 ns/day, 11.220 hours/ns, 24.757 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.206 | 40.206 | 40.206 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.37 Other | | 0.01101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217260.0 ave 217260 max 217260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217260 Ave neighs/atom = 108.63000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.559891844664, Press = 3.55542353315233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8425.101 -8425.101 -8495.3567 -8495.3567 271.89682 271.89682 23494.626 23494.626 -2849.8844 -2849.8844 20000 -8422.2717 -8422.2717 -8494.3711 -8494.3711 279.03185 279.03185 23457.409 23457.409 210.18181 210.18181 Loop time of 41.2733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.117 | 41.117 | 41.117 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055925 | 0.055925 | 0.055925 | 0.0 | 0.14 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.089533 | 0.089533 | 0.089533 | 0.0 | 0.22 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216578.0 ave 216578 max 216578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216578 Ave neighs/atom = 108.28900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.460761062432, Press = -2.63274838312392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8422.2717 -8422.2717 -8494.3711 -8494.3711 279.03185 279.03185 23457.409 23457.409 210.18181 210.18181 21000 -8422.0844 -8422.0844 -8492.8164 -8492.8164 273.74038 273.74038 23463.352 23463.352 53.210239 53.210239 Loop time of 38.7144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.754 hours/ns, 25.830 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.546 | 38.546 | 38.546 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 0.07 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 0.34 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216742.0 ave 216742 max 216742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216742 Ave neighs/atom = 108.37100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.468776572414, Press = 2.24912310017613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8422.0844 -8422.0844 -8492.8164 -8492.8164 273.74038 273.74038 23463.352 23463.352 53.210239 53.210239 22000 -8422.1864 -8422.1864 -8494.0307 -8494.0307 278.04456 278.04456 23486.383 23486.383 -1701.2468 -1701.2468 Loop time of 43.681 on 1 procs for 1000 steps with 2000 atoms Performance: 1.978 ns/day, 12.134 hours/ns, 22.893 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.474 | 43.474 | 43.474 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045901 | 0.045901 | 0.045901 | 0.0 | 0.11 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.30 Other | | 0.03104 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216598.0 ave 216598 max 216598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216598 Ave neighs/atom = 108.29900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.402719759366, Press = -1.92763446926123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8422.1864 -8422.1864 -8494.0307 -8494.0307 278.04456 278.04456 23486.383 23486.383 -1701.2468 -1701.2468 23000 -8423.6142 -8423.6142 -8493.0803 -8493.0803 268.84124 268.84124 23438.876 23438.876 1926.2477 1926.2477 Loop time of 38.4353 on 1 procs for 1000 steps with 2000 atoms Performance: 2.248 ns/day, 10.676 hours/ns, 26.018 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.286 | 38.286 | 38.286 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.092754 | 0.092754 | 0.092754 | 0.0 | 0.24 Other | | 0.03103 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216532.0 ave 216532 max 216532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216532 Ave neighs/atom = 108.26600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395790868266, Press = 0.839702145417452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8423.6142 -8423.6142 -8493.0803 -8493.0803 268.84124 268.84124 23438.876 23438.876 1926.2477 1926.2477 24000 -8421.9158 -8421.9158 -8492.5189 -8492.5189 273.24125 273.24125 23500.375 23500.375 -2597.3209 -2597.3209 Loop time of 40.146 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.909 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.971 | 39.971 | 39.971 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13759 | 0.13759 | 0.13759 | 0.0 | 0.34 Other | | 0.01177 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216976.0 ave 216976 max 216976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216976 Ave neighs/atom = 108.48800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330981109633, Press = 0.657046596545932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8421.9158 -8421.9158 -8492.5189 -8492.5189 273.24125 273.24125 23500.375 23500.375 -2597.3209 -2597.3209 25000 -8422.4519 -8422.4519 -8493.0496 -8493.0496 273.22023 273.22023 23436.593 23436.593 2209.9291 2209.9291 Loop time of 42.1684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.049 ns/day, 11.713 hours/ns, 23.714 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.961 | 41.961 | 41.961 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026324 | 0.026324 | 0.026324 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.17029 | 0.17029 | 0.17029 | 0.0 | 0.40 Other | | 0.01104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216046.0 ave 216046 max 216046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216046 Ave neighs/atom = 108.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.189360180396, Press = -2.49623134546006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8422.4519 -8422.4519 -8493.0496 -8493.0496 273.22023 273.22023 23436.593 23436.593 2209.9291 2209.9291 26000 -8422.1668 -8422.1668 -8494.3562 -8494.3562 279.38047 279.38047 23479.704 23479.704 -1400.2465 -1400.2465 Loop time of 43.2024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 12.001 hours/ns, 23.147 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.025 | 43.025 | 43.025 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026078 | 0.026078 | 0.026078 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.26 Other | | 0.041 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217044.0 ave 217044 max 217044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217044 Ave neighs/atom = 108.52200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.129125052971, Press = 5.29804584684397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8422.1668 -8422.1668 -8494.3562 -8494.3562 279.38047 279.38047 23479.704 23479.704 -1400.2465 -1400.2465 27000 -8421.3017 -8421.3017 -8490.9 -8490.9 269.35274 269.35274 23473.03 23473.03 -139.03653 -139.03653 Loop time of 41.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.081 ns/day, 11.533 hours/ns, 24.086 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.318 | 41.318 | 41.318 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046766 | 0.046766 | 0.046766 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.34 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216614.0 ave 216614 max 216614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216614 Ave neighs/atom = 108.30700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.018546829503, Press = -1.78260727537971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8421.3017 -8421.3017 -8490.9 -8490.9 269.35274 269.35274 23473.03 23473.03 -139.03653 -139.03653 28000 -8423.1366 -8423.1366 -8494.2163 -8494.2163 275.08567 275.08567 23452.817 23452.817 558.11123 558.11123 Loop time of 36.7564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.351 ns/day, 10.210 hours/ns, 27.206 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.628 | 36.628 | 36.628 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 0.07 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.09114 | 0.09114 | 0.09114 | 0.0 | 0.25 Other | | 0.01115 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216414.0 ave 216414 max 216414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216414 Ave neighs/atom = 108.20700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.005322103951, Press = 2.05054864664216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8423.1366 -8423.1366 -8494.2163 -8494.2163 275.08567 275.08567 23452.817 23452.817 558.11123 558.11123 29000 -8423.2264 -8423.2264 -8494.3218 -8494.3218 275.14647 275.14647 23487.037 23487.037 -2072.2376 -2072.2376 Loop time of 35.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.809 hours/ns, 28.318 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.186 | 35.186 | 35.186 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 0.07 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.090054 | 0.090054 | 0.090054 | 0.0 | 0.26 Other | | 0.0113 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216730.0 ave 216730 max 216730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216730 Ave neighs/atom = 108.36500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.094279714336, Press = -1.32982366289759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8423.2264 -8423.2264 -8494.3218 -8494.3218 275.14647 275.14647 23487.037 23487.037 -2072.2376 -2072.2376 30000 -8419.2054 -8419.2054 -8491.9076 -8491.9076 281.36513 281.36513 23436.964 23436.964 2511.6365 2511.6365 Loop time of 35.7255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.418 ns/day, 9.924 hours/ns, 27.991 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.546 | 35.546 | 35.546 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066401 | 0.066401 | 0.066401 | 0.0 | 0.19 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.28 Other | | 0.0112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216310.0 ave 216310 max 216310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216310 Ave neighs/atom = 108.15500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23465.3468730956 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0