# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5564776659011836*${_u_distance} variable latticeconst_converted equal 3.5564776659011836*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647766590118 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2265010191 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2265010191*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2265010191 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 44984.227 44984.227 6705.9206 6705.9206 1000 -58370.222 -58370.222 -58668.936 -58668.936 288.90504 288.90504 45257.53 45257.53 3400.4103 3400.4103 Loop time of 249.153 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.209 hours/ns, 4.014 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.61 | 248.61 | 248.61 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092517 | 0.092517 | 0.092517 | 0.0 | 0.04 Output | 6.09e-05 | 6.09e-05 | 6.09e-05 | 0.0 | 0.00 Modify | 0.41256 | 0.41256 | 0.41256 | 0.0 | 0.17 Other | | 0.0362 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58370.222 -58370.222 -58668.936 -58668.936 288.90504 288.90504 45257.53 45257.53 3400.4103 3400.4103 2000 -58399.77 -58399.77 -58678.596 -58678.596 269.67013 269.67013 45264.416 45264.416 1332.8152 1332.8152 Loop time of 251.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.773 hours/ns, 3.981 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.58 | 250.58 | 250.58 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.05 Output | 5.93e-05 | 5.93e-05 | 5.93e-05 | 0.0 | 0.00 Modify | 0.41942 | 0.41942 | 0.41942 | 0.0 | 0.17 Other | | 0.07663 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58399.77 -58399.77 -58678.596 -58678.596 269.67013 269.67013 45264.416 45264.416 1332.8152 1332.8152 3000 -58386.826 -58386.826 -58678.98 -58678.98 282.56068 282.56068 45273.512 45273.512 1384.0508 1384.0508 Loop time of 255.769 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.047 hours/ns, 3.910 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.18 | 255.18 | 255.18 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076269 | 0.076269 | 0.076269 | 0.0 | 0.03 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.43334 | 0.43334 | 0.43334 | 0.0 | 0.17 Other | | 0.07662 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58386.826 -58386.826 -58678.98 -58678.98 282.56068 282.56068 45273.512 45273.512 1384.0508 1384.0508 4000 -58390.44 -58390.44 -58671.929 -58671.929 272.24521 272.24521 45278.78 45278.78 146.76538 146.76538 Loop time of 253.132 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.314 hours/ns, 3.951 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.51 | 252.51 | 252.51 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.04 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.47393 | 0.47393 | 0.47393 | 0.0 | 0.19 Other | | 0.03634 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263936 Ave neighs/atom = 157.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58390.44 -58390.44 -58671.929 -58671.929 272.24521 272.24521 45278.78 45278.78 146.76538 146.76538 5000 -58393.93 -58393.93 -58678.801 -58678.801 275.51705 275.51705 45284.449 45284.449 -297.07517 -297.07517 Loop time of 254.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.720 hours/ns, 3.928 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.12 | 254.12 | 254.12 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072665 | 0.072665 | 0.072665 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.36749 | 0.36749 | 0.36749 | 0.0 | 0.14 Other | | 0.03665 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263864 Ave neighs/atom = 157.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.963270438891, Press = 639.802572599251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58393.93 -58393.93 -58678.801 -58678.801 275.51705 275.51705 45284.449 45284.449 -297.07517 -297.07517 6000 -58385.81 -58385.81 -58674.403 -58674.403 279.11587 279.11587 45297.136 45297.136 -1159.0889 -1159.0889 Loop time of 249.412 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.281 hours/ns, 4.009 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.85 | 248.85 | 248.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094512 | 0.094512 | 0.094512 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.42642 | 0.42642 | 0.42642 | 0.0 | 0.17 Other | | 0.03639 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263936 Ave neighs/atom = 157.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.822884757832, Press = 88.1414212251581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58385.81 -58385.81 -58674.403 -58674.403 279.11587 279.11587 45297.136 45297.136 -1159.0889 -1159.0889 7000 -58395.768 -58395.768 -58672.963 -58672.963 268.09241 268.09241 45307.298 45307.298 -2653.575 -2653.575 Loop time of 253.048 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.291 hours/ns, 3.952 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.48 | 252.48 | 252.48 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.04 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.42284 | 0.42284 | 0.42284 | 0.0 | 0.17 Other | | 0.03724 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263862 Ave neighs/atom = 157.98275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.0220290266, Press = 46.1081223878331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58395.768 -58395.768 -58672.963 -58672.963 268.09241 268.09241 45307.298 45307.298 -2653.575 -2653.575 8000 -58386.516 -58386.516 -58665.975 -58665.975 270.28265 270.28265 45305.236 45305.236 -1937.9786 -1937.9786 Loop time of 255.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.001 hours/ns, 3.912 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.98 | 254.98 | 254.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073311 | 0.073311 | 0.073311 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.50321 | 0.50321 | 0.50321 | 0.0 | 0.20 Other | | 0.0414 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263874 Ave neighs/atom = 157.98425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.099197167602, Press = 21.4029152680084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58386.516 -58386.516 -58665.975 -58665.975 270.28265 270.28265 45305.236 45305.236 -1937.9786 -1937.9786 9000 -58392.954 -58392.954 -58678.775 -58678.775 276.43587 276.43587 45295.128 45295.128 -1261.9157 -1261.9157 Loop time of 251.599 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.889 hours/ns, 3.975 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.13 | 251.13 | 251.13 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07437 | 0.07437 | 0.07437 | 0.0 | 0.03 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.36191 | 0.36191 | 0.36191 | 0.0 | 0.14 Other | | 0.03664 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263868 Ave neighs/atom = 157.98350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.042183837678, Press = 11.366198532434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58392.954 -58392.954 -58678.775 -58678.775 276.43587 276.43587 45295.128 45295.128 -1261.9157 -1261.9157 10000 -58392.079 -58392.079 -58672.345 -58672.345 271.06295 271.06295 45299.774 45299.774 -1539.7205 -1539.7205 Loop time of 248.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.151 hours/ns, 4.017 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.44 | 248.44 | 248.44 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072616 | 0.072616 | 0.072616 | 0.0 | 0.03 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.37078 | 0.37078 | 0.37078 | 0.0 | 0.15 Other | | 0.05683 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263916 Ave neighs/atom = 157.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.131982349979, Press = 8.45780526628896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58392.079 -58392.079 -58672.345 -58672.345 271.06295 271.06295 45299.774 45299.774 -1539.7205 -1539.7205 11000 -58384.575 -58384.575 -58669.177 -58669.177 275.25662 275.25662 45309.488 45309.488 -2381.8089 -2381.8089 Loop time of 246.816 on 1 procs for 1000 steps with 8000 atoms Performance: 0.350 ns/day, 68.560 hours/ns, 4.052 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.25 | 246.25 | 246.25 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 0.05 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.3902 | 0.3902 | 0.3902 | 0.0 | 0.16 Other | | 0.05658 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263846 Ave neighs/atom = 157.98075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.172454812423, Press = 6.82687967806149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58384.575 -58384.575 -58669.177 -58669.177 275.25662 275.25662 45309.488 45309.488 -2381.8089 -2381.8089 12000 -58392.018 -58392.018 -58676.521 -58676.521 275.16099 275.16099 45306.241 45306.241 -2266.0106 -2266.0106 Loop time of 285.073 on 1 procs for 1000 steps with 8000 atoms Performance: 0.303 ns/day, 79.187 hours/ns, 3.508 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.47 | 284.47 | 284.47 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095478 | 0.095478 | 0.095478 | 0.0 | 0.03 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.47214 | 0.47214 | 0.47214 | 0.0 | 0.17 Other | | 0.03643 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263876 Ave neighs/atom = 157.98450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.32119061684, Press = 4.74135305758745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58392.018 -58392.018 -58676.521 -58676.521 275.16099 275.16099 45306.241 45306.241 -2266.0106 -2266.0106 13000 -58381.471 -58381.471 -58667.739 -58667.739 276.86797 276.86797 45320.489 45320.489 -3073.2507 -3073.2507 Loop time of 343.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.252 ns/day, 95.356 hours/ns, 2.913 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.47 | 342.47 | 342.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.03 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.60055 | 0.60055 | 0.60055 | 0.0 | 0.17 Other | | 0.09711 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263898 Ave neighs/atom = 157.98725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.419075930885, Press = 2.9977207572659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58381.471 -58381.471 -58667.739 -58667.739 276.86797 276.86797 45320.489 45320.489 -3073.2507 -3073.2507 14000 -58389.65 -58389.65 -58668.066 -58668.066 269.274 269.274 45366.854 45366.854 -7765.1509 -7765.1509 Loop time of 330.046 on 1 procs for 1000 steps with 8000 atoms Performance: 0.262 ns/day, 91.679 hours/ns, 3.030 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.34 | 329.34 | 329.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.05 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.50892 | 0.50892 | 0.50892 | 0.0 | 0.15 Other | | 0.04055 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263870 Ave neighs/atom = 157.98375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428822775238, Press = 1.04229820166786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58389.65 -58389.65 -58668.066 -58668.066 269.274 269.274 45366.854 45366.854 -7765.1509 -7765.1509 15000 -58391.536 -58391.536 -58677.88 -58677.88 276.94138 276.94138 45320.29 45320.29 -3690.6617 -3690.6617 Loop time of 326.351 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.653 hours/ns, 3.064 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.66 | 325.66 | 325.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096148 | 0.096148 | 0.096148 | 0.0 | 0.03 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.54266 | 0.54266 | 0.54266 | 0.0 | 0.17 Other | | 0.05751 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263840 Ave neighs/atom = 157.98000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412805035603, Press = 0.289940099616967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58391.536 -58391.536 -58677.88 -58677.88 276.94138 276.94138 45320.29 45320.29 -3690.6617 -3690.6617 16000 -58386.813 -58386.813 -58668.89 -58668.89 272.81414 272.81414 45307.911 45307.911 -1831.2006 -1831.2006 Loop time of 275.287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.314 ns/day, 76.469 hours/ns, 3.633 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.69 | 274.69 | 274.69 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074913 | 0.074913 | 0.074913 | 0.0 | 0.03 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.44423 | 0.44423 | 0.44423 | 0.0 | 0.16 Other | | 0.07649 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263838 Ave neighs/atom = 157.97975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.484209978138, Press = 0.174541368570348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58386.813 -58386.813 -58668.89 -58668.89 272.81414 272.81414 45307.911 45307.911 -1831.2006 -1831.2006 17000 -58395.109 -58395.109 -58672.769 -58672.769 268.54269 268.54269 45287.031 45287.031 -204.16088 -204.16088 Loop time of 255.543 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.984 hours/ns, 3.913 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.06 | 255.06 | 255.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074443 | 0.074443 | 0.074443 | 0.0 | 0.03 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.36896 | 0.36896 | 0.36896 | 0.0 | 0.14 Other | | 0.03679 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263898 Ave neighs/atom = 157.98725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454818961812, Press = -0.297186371291044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58395.109 -58395.109 -58672.769 -58672.769 268.54269 268.54269 45287.031 45287.031 -204.16088 -204.16088 18000 -58388.971 -58388.971 -58670.689 -58670.689 272.46782 272.46782 45273.408 45273.408 1465.2883 1465.2883 Loop time of 251.626 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.896 hours/ns, 3.974 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.05 | 251.05 | 251.05 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093615 | 0.093615 | 0.093615 | 0.0 | 0.04 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.44935 | 0.44935 | 0.44935 | 0.0 | 0.18 Other | | 0.03682 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263892 Ave neighs/atom = 157.98650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.391139436612, Press = -1.4262921201612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58388.971 -58388.971 -58670.689 -58670.689 272.46782 272.46782 45273.408 45273.408 1465.2883 1465.2883 19000 -58393.148 -58393.148 -58673.912 -58673.912 271.54455 271.54455 45251.164 45251.164 3071.2962 3071.2962 Loop time of 249.156 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.210 hours/ns, 4.014 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.58 | 248.58 | 248.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099963 | 0.099963 | 0.099963 | 0.0 | 0.04 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.44161 | 0.44161 | 0.44161 | 0.0 | 0.18 Other | | 0.03643 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26395e+06 ave 1.26395e+06 max 1.26395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263948 Ave neighs/atom = 157.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341460122515, Press = -2.05311888887618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58393.148 -58393.148 -58673.912 -58673.912 271.54455 271.54455 45251.164 45251.164 3071.2962 3071.2962 20000 -58397.721 -58397.721 -58678.381 -58678.381 271.44414 271.44414 45243.342 45243.342 3652.131 3652.131 Loop time of 232.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.371 ns/day, 64.675 hours/ns, 4.295 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.3 | 232.3 | 232.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0927 | 0.0927 | 0.0927 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.40371 | 0.40371 | 0.40371 | 0.0 | 0.17 Other | | 0.03656 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263874 Ave neighs/atom = 157.98425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.338238919524, Press = -0.691447734857555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58397.721 -58397.721 -58678.381 -58678.381 271.44414 271.44414 45243.342 45243.342 3652.131 3652.131 21000 -58389.381 -58389.381 -58674.888 -58674.888 276.13146 276.13146 45268.616 45268.616 1359.2189 1359.2189 Loop time of 228.439 on 1 procs for 1000 steps with 8000 atoms Performance: 0.378 ns/day, 63.455 hours/ns, 4.378 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.88 | 227.88 | 227.88 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072687 | 0.072687 | 0.072687 | 0.0 | 0.03 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.42979 | 0.42979 | 0.42979 | 0.0 | 0.19 Other | | 0.05694 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263908 Ave neighs/atom = 157.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.268452752166, Press = 0.953589700817989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58389.381 -58389.381 -58674.888 -58674.888 276.13146 276.13146 45268.616 45268.616 1359.2189 1359.2189 22000 -58402.075 -58402.075 -58679.015 -58679.015 267.84635 267.84635 45268.933 45268.933 1111.5743 1111.5743 Loop time of 209.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.413 ns/day, 58.122 hours/ns, 4.779 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.77 | 208.77 | 208.77 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072536 | 0.072536 | 0.072536 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.36098 | 0.36098 | 0.36098 | 0.0 | 0.17 Other | | 0.03617 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263878 Ave neighs/atom = 157.98475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.215959284845, Press = 1.71162179790986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58402.075 -58402.075 -58679.015 -58679.015 267.84635 267.84635 45268.933 45268.933 1111.5743 1111.5743 23000 -58388.711 -58388.711 -58669.045 -58669.045 271.12792 271.12792 45273.095 45273.095 1298.0085 1298.0085 Loop time of 195.318 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.255 hours/ns, 5.120 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.89 | 194.89 | 194.89 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072531 | 0.072531 | 0.072531 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.31913 | 0.31913 | 0.31913 | 0.0 | 0.16 Other | | 0.03604 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263924 Ave neighs/atom = 157.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.163974390659, Press = 2.62305000409682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58388.711 -58388.711 -58669.045 -58669.045 271.12792 271.12792 45273.095 45273.095 1298.0085 1298.0085 24000 -58397.47 -58397.47 -58679.23 -58679.23 272.5076 272.5076 45249 45249 3016.235 3016.235 Loop time of 194.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.058 hours/ns, 5.139 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.18 | 194.18 | 194.18 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071926 | 0.071926 | 0.071926 | 0.0 | 0.04 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.31658 | 0.31658 | 0.31658 | 0.0 | 0.16 Other | | 0.03627 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263878 Ave neighs/atom = 157.98475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.111253858118, Press = 3.54956704696619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58397.47 -58397.47 -58679.23 -58679.23 272.5076 272.5076 45249 45249 3016.235 3016.235 25000 -58393.175 -58393.175 -58675.916 -58675.916 273.45593 273.45593 45245.147 45245.147 3347.4856 3347.4856 Loop time of 195.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.274 hours/ns, 5.118 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.96 | 194.96 | 194.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072327 | 0.072327 | 0.072327 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.32261 | 0.32261 | 0.32261 | 0.0 | 0.17 Other | | 0.03605 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263904 Ave neighs/atom = 157.98800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.115241490134, Press = 4.79126636987161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58393.175 -58393.175 -58675.916 -58675.916 273.45593 273.45593 45245.147 45245.147 3347.4856 3347.4856 26000 -58387.785 -58387.785 -58671.833 -58671.833 274.71997 274.71997 45265.441 45265.441 2094.9029 2094.9029 Loop time of 195.149 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.208 hours/ns, 5.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.72 | 194.72 | 194.72 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072124 | 0.072124 | 0.072124 | 0.0 | 0.04 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.31904 | 0.31904 | 0.31904 | 0.0 | 0.16 Other | | 0.03607 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263892 Ave neighs/atom = 157.98650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088550264153, Press = 3.52870025563777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58387.785 -58387.785 -58671.833 -58671.833 274.71997 274.71997 45265.441 45265.441 2094.9029 2094.9029 27000 -58396.019 -58396.019 -58677.237 -58677.237 271.98322 271.98322 45281.117 45281.117 -32.501011 -32.501011 Loop time of 195.299 on 1 procs for 1000 steps with 8000 atoms Performance: 0.442 ns/day, 54.250 hours/ns, 5.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.87 | 194.87 | 194.87 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07259 | 0.07259 | 0.07259 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.32203 | 0.32203 | 0.32203 | 0.0 | 0.16 Other | | 0.0361 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263920 Ave neighs/atom = 157.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.07648320007, Press = 2.45265778437901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58396.019 -58396.019 -58677.237 -58677.237 271.98322 271.98322 45281.117 45281.117 -32.501011 -32.501011 28000 -58389.095 -58389.095 -58671.672 -58671.672 273.2977 273.2977 45277.629 45277.629 678.44216 678.44216 Loop time of 195.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.215 hours/ns, 5.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.75 | 194.75 | 194.75 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072578 | 0.072578 | 0.072578 | 0.0 | 0.04 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.31907 | 0.31907 | 0.31907 | 0.0 | 0.16 Other | | 0.03614 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.037615456661, Press = 2.32552000417629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58389.095 -58389.095 -58671.672 -58671.672 273.2977 273.2977 45277.629 45277.629 678.44216 678.44216 29000 -58400.505 -58400.505 -58683.469 -58683.469 273.67227 273.67227 45262.712 45262.712 1175.1 1175.1 Loop time of 194.597 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.055 hours/ns, 5.139 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.17 | 194.17 | 194.17 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072529 | 0.072529 | 0.072529 | 0.0 | 0.04 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.31794 | 0.31794 | 0.31794 | 0.0 | 0.16 Other | | 0.03575 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263916 Ave neighs/atom = 157.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012779037646, Press = 3.4732403615692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58400.505 -58400.505 -58683.469 -58683.469 273.67227 273.67227 45262.712 45262.712 1175.1 1175.1 30000 -58388.707 -58388.707 -58670.47 -58670.47 272.51069 272.51069 45267.493 45267.493 1965.6944 1965.6944 Loop time of 189.096 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.527 hours/ns, 5.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.68 | 188.68 | 188.68 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071001 | 0.071001 | 0.071001 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.31071 | 0.31071 | 0.31071 | 0.0 | 0.16 Other | | 0.03504 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263922 Ave neighs/atom = 157.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.982573147133, Press = 4.61026611865892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58388.707 -58388.707 -58670.47 -58670.47 272.51069 272.51069 45267.493 45267.493 1965.6944 1965.6944 31000 -58393.282 -58393.282 -58674.156 -58674.156 271.65078 271.65078 45267.911 45267.911 1661.691 1661.691 Loop time of 189.014 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.504 hours/ns, 5.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.6 | 188.6 | 188.6 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071013 | 0.071013 | 0.071013 | 0.0 | 0.04 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.31121 | 0.31121 | 0.31121 | 0.0 | 0.16 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263890 Ave neighs/atom = 157.98625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.960692361414, Press = 4.11543839100574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58393.282 -58393.282 -58674.156 -58674.156 271.65078 271.65078 45267.911 45267.911 1661.691 1661.691 32000 -58385.427 -58385.427 -58668.16 -58668.16 273.44857 273.44857 45285.095 45285.095 302.7505 302.7505 Loop time of 188.325 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.313 hours/ns, 5.310 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.91 | 187.91 | 187.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070108 | 0.070108 | 0.070108 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.30852 | 0.30852 | 0.30852 | 0.0 | 0.16 Other | | 0.03525 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.987384961466, Press = 1.9625465624671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58385.427 -58385.427 -58668.16 -58668.16 273.44857 273.44857 45285.095 45285.095 302.7505 302.7505 33000 -58390.726 -58390.726 -58673.09 -58673.09 273.09235 273.09235 45284.76 45284.76 -228.4431 -228.4431 Loop time of 189.656 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.682 hours/ns, 5.273 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.24 | 189.24 | 189.24 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070926 | 0.070926 | 0.070926 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.3118 | 0.3118 | 0.3118 | 0.0 | 0.16 Other | | 0.03515 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263896 Ave neighs/atom = 157.98700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.010944725577, Press = 1.52213293341265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58390.726 -58390.726 -58673.09 -58673.09 273.09235 273.09235 45284.76 45284.76 -228.4431 -228.4431 34000 -58386.624 -58386.624 -58666.498 -58666.498 270.68441 270.68441 45291.342 45291.342 -256.55986 -256.55986 Loop time of 188.554 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.376 hours/ns, 5.304 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.14 | 188.14 | 188.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070481 | 0.070481 | 0.070481 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31206 | 0.31206 | 0.31206 | 0.0 | 0.17 Other | | 0.03497 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263902 Ave neighs/atom = 157.98775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.055596679019, Press = 1.52087377543507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58386.624 -58386.624 -58666.498 -58666.498 270.68441 270.68441 45291.342 45291.342 -256.55986 -256.55986 35000 -58392.829 -58392.829 -58676.418 -58676.418 274.27657 274.27657 45300.124 45300.124 -1850.9623 -1850.9623 Loop time of 188.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.412 hours/ns, 5.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.27 | 188.27 | 188.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070654 | 0.070654 | 0.070654 | 0.0 | 0.04 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.31358 | 0.31358 | 0.31358 | 0.0 | 0.17 Other | | 0.03514 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263860 Ave neighs/atom = 157.98250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.08390194735, Press = 1.94527753326481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58392.829 -58392.829 -58676.418 -58676.418 274.27657 274.27657 45300.124 45300.124 -1850.9623 -1850.9623 36000 -58389.953 -58389.953 -58672.314 -58672.314 273.08887 273.08887 45309.167 45309.167 -2295.6292 -2295.6292 Loop time of 188.917 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.477 hours/ns, 5.293 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.5 | 188.5 | 188.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070957 | 0.070957 | 0.070957 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.31216 | 0.31216 | 0.31216 | 0.0 | 0.17 Other | | 0.03538 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.114366198967, Press = 1.39700250221538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58389.953 -58389.953 -58672.314 -58672.314 273.08887 273.08887 45309.167 45309.167 -2295.6292 -2295.6292 37000 -58395.536 -58395.536 -58673.757 -58673.757 269.08425 269.08425 45315.072 45315.072 -3233.1979 -3233.1979 Loop time of 188.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.442 hours/ns, 5.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.37 | 188.37 | 188.37 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07128 | 0.07128 | 0.07128 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31199 | 0.31199 | 0.31199 | 0.0 | 0.17 Other | | 0.03518 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263888 Ave neighs/atom = 157.98600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.105468037235, Press = 1.14442961790223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58395.536 -58395.536 -58673.757 -58673.757 269.08425 269.08425 45315.072 45315.072 -3233.1979 -3233.1979 38000 -58391.929 -58391.929 -58672.233 -58672.233 271.09987 271.09987 45314.308 45314.308 -2963.1225 -2963.1225 Loop time of 188.882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.467 hours/ns, 5.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.46 | 188.46 | 188.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070785 | 0.070785 | 0.070785 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.31467 | 0.31467 | 0.31467 | 0.0 | 0.17 Other | | 0.03536 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263914 Ave neighs/atom = 157.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.100122892726, Press = 0.627294546972304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58391.929 -58391.929 -58672.233 -58672.233 271.09987 271.09987 45314.308 45314.308 -2963.1225 -2963.1225 39000 -58391.844 -58391.844 -58673.016 -58673.016 271.93939 271.93939 45301.338 45301.338 -1754.3382 -1754.3382 Loop time of 188.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.311 hours/ns, 5.310 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.9 | 187.9 | 187.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070772 | 0.070772 | 0.070772 | 0.0 | 0.04 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.31037 | 0.31037 | 0.31037 | 0.0 | 0.16 Other | | 0.03522 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263886 Ave neighs/atom = 157.98575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.056535199233, Press = 0.600822574038828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58391.844 -58391.844 -58673.016 -58673.016 271.93939 271.93939 45301.338 45301.338 -1754.3382 -1754.3382 40000 -58392.552 -58392.552 -58679.601 -58679.601 277.62257 277.62257 45285.951 45285.951 -608.3205 -608.3205 Loop time of 188.724 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.423 hours/ns, 5.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.31 | 188.31 | 188.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070921 | 0.070921 | 0.070921 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31176 | 0.31176 | 0.31176 | 0.0 | 0.17 Other | | 0.03512 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263918 Ave neighs/atom = 157.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.062353491028, Press = 0.523265286243864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58392.552 -58392.552 -58679.601 -58679.601 277.62257 277.62257 45285.951 45285.951 -608.3205 -608.3205 41000 -58389.539 -58389.539 -58669.899 -58669.899 271.15389 271.15389 45282.618 45282.618 242.74976 242.74976 Loop time of 188.679 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.411 hours/ns, 5.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.26 | 188.26 | 188.26 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07131 | 0.07131 | 0.07131 | 0.0 | 0.04 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.31134 | 0.31134 | 0.31134 | 0.0 | 0.17 Other | | 0.03511 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263890 Ave neighs/atom = 157.98625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.023811861989, Press = 0.653294021217553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58389.539 -58389.539 -58669.899 -58669.899 271.15389 271.15389 45282.618 45282.618 242.74976 242.74976 42000 -58395.007 -58395.007 -58677.055 -58677.055 272.78666 272.78666 45271.73 45271.73 668.91475 668.91475 Loop time of 188.326 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.313 hours/ns, 5.310 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.91 | 187.91 | 187.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070712 | 0.070712 | 0.070712 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.31103 | 0.31103 | 0.31103 | 0.0 | 0.17 Other | | 0.03515 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263902 Ave neighs/atom = 157.98775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.021701079557, Press = 0.438994494536797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58395.007 -58395.007 -58677.055 -58677.055 272.78666 272.78666 45271.73 45271.73 668.91475 668.91475 43000 -58385.888 -58385.888 -58670.565 -58670.565 275.32895 275.32895 45257.485 45257.485 2506.5983 2506.5983 Loop time of 188.712 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.420 hours/ns, 5.299 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.29 | 188.29 | 188.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07066 | 0.07066 | 0.07066 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.31143 | 0.31143 | 0.31143 | 0.0 | 0.17 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263916 Ave neighs/atom = 157.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.030390187676, Press = 0.374389632349388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58385.888 -58385.888 -58670.565 -58670.565 275.32895 275.32895 45257.485 45257.485 2506.5983 2506.5983 44000 -58393.215 -58393.215 -58674.911 -58674.911 272.4458 272.4458 45243.525 45243.525 3983.5613 3983.5613 Loop time of 188.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.360 hours/ns, 5.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.08 | 188.08 | 188.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070585 | 0.070585 | 0.070585 | 0.0 | 0.04 Output | 8.87e-05 | 8.87e-05 | 8.87e-05 | 0.0 | 0.00 Modify | 0.31231 | 0.31231 | 0.31231 | 0.0 | 0.17 Other | | 0.03494 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263904 Ave neighs/atom = 157.98800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.055293331243, Press = 1.00132211485384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58393.215 -58393.215 -58674.911 -58674.911 272.4458 272.4458 45243.525 45243.525 3983.5613 3983.5613 45000 -58389.32 -58389.32 -58672.789 -58672.789 274.16045 274.16045 45257.538 45257.538 2704.7306 2704.7306 Loop time of 189.323 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.590 hours/ns, 5.282 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.91 | 188.91 | 188.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070611 | 0.070611 | 0.070611 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.31106 | 0.31106 | 0.31106 | 0.0 | 0.16 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263908 Ave neighs/atom = 157.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.07936384729, Press = 1.65303328353092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58389.32 -58389.32 -58672.789 -58672.789 274.16045 274.16045 45257.538 45257.538 2704.7306 2704.7306 46000 -58391.305 -58391.305 -58673.412 -58673.412 272.84312 272.84312 45266.224 45266.224 1777.9903 1777.9903 Loop time of 188.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.472 hours/ns, 5.294 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.48 | 188.48 | 188.48 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073335 | 0.073335 | 0.073335 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.3106 | 0.3106 | 0.3106 | 0.0 | 0.16 Other | | 0.03508 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263924 Ave neighs/atom = 157.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.111900580048, Press = 1.68758884532296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58391.305 -58391.305 -58673.412 -58673.412 272.84312 272.84312 45266.224 45266.224 1777.9903 1777.9903 47000 -58385.559 -58385.559 -58669.678 -58669.678 274.78962 274.78962 45272.281 45272.281 1892.0566 1892.0566 Loop time of 188.554 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.376 hours/ns, 5.304 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.14 | 188.14 | 188.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070589 | 0.070589 | 0.070589 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.31128 | 0.31128 | 0.31128 | 0.0 | 0.17 Other | | 0.03515 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263922 Ave neighs/atom = 157.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.125651850386, Press = 1.81230971348039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58385.559 -58385.559 -58669.678 -58669.678 274.78962 274.78962 45272.281 45272.281 1892.0566 1892.0566 48000 -58390.232 -58390.232 -58674.313 -58674.313 274.75279 274.75279 45265.877 45265.877 1758.9603 1758.9603 Loop time of 188.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.360 hours/ns, 5.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.08 | 188.08 | 188.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070819 | 0.070819 | 0.070819 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.31199 | 0.31199 | 0.31199 | 0.0 | 0.17 Other | | 0.03531 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263876 Ave neighs/atom = 157.98450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.126397999397, Press = 2.05154526240741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58390.232 -58390.232 -58674.313 -58674.313 274.75279 274.75279 45265.877 45265.877 1758.9603 1758.9603 49000 -58393.296 -58393.296 -58673.791 -58673.791 271.28396 271.28396 45279.716 45279.716 306.24954 306.24954 Loop time of 188.817 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.449 hours/ns, 5.296 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.4 | 188.4 | 188.4 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070495 | 0.070495 | 0.070495 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.31332 | 0.31332 | 0.31332 | 0.0 | 0.17 Other | | 0.03512 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133430492867, Press = 2.13395136642133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58393.296 -58393.296 -58673.791 -58673.791 271.28396 271.28396 45279.716 45279.716 306.24954 306.24954 50000 -58386.069 -58386.069 -58674.106 -58674.106 278.57881 278.57881 45294.541 45294.541 -827.98293 -827.98293 Loop time of 187.528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.091 hours/ns, 5.333 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.11 | 187.11 | 187.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070917 | 0.070917 | 0.070917 | 0.0 | 0.04 Output | 6.51e-05 | 6.51e-05 | 6.51e-05 | 0.0 | 0.00 Modify | 0.31095 | 0.31095 | 0.31095 | 0.0 | 0.17 Other | | 0.03498 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263890 Ave neighs/atom = 157.98625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.156429308577, Press = 1.78655748010816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58386.069 -58386.069 -58674.106 -58674.106 278.57881 278.57881 45294.541 45294.541 -827.98293 -827.98293 51000 -58392.609 -58392.609 -58674.981 -58674.981 273.09897 273.09897 45299.072 45299.072 -1667.6579 -1667.6579 Loop time of 182.899 on 1 procs for 1000 steps with 8000 atoms Performance: 0.472 ns/day, 50.805 hours/ns, 5.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.49 | 182.49 | 182.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069195 | 0.069195 | 0.069195 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.30482 | 0.30482 | 0.30482 | 0.0 | 0.17 Other | | 0.0343 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263894 Ave neighs/atom = 157.98675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.158109701371, Press = 1.73198308889531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58392.609 -58392.609 -58674.981 -58674.981 273.09897 273.09897 45299.072 45299.072 -1667.6579 -1667.6579 52000 -58386.261 -58386.261 -58670.918 -58670.918 275.3096 275.3096 45306.811 45306.811 -2082.0559 -2082.0559 Loop time of 181.989 on 1 procs for 1000 steps with 8000 atoms Performance: 0.475 ns/day, 50.552 hours/ns, 5.495 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.58 | 181.58 | 181.58 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068863 | 0.068863 | 0.068863 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.30172 | 0.30172 | 0.30172 | 0.0 | 0.17 Other | | 0.03385 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263902 Ave neighs/atom = 157.98775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.156110468455, Press = 1.32549295774642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58386.261 -58386.261 -58670.918 -58670.918 275.3096 275.3096 45306.811 45306.811 -2082.0559 -2082.0559 53000 -58392.244 -58392.244 -58672.524 -58672.524 271.07675 271.07675 45316.227 45316.227 -2970.4666 -2970.4666 Loop time of 180.316 on 1 procs for 1000 steps with 8000 atoms Performance: 0.479 ns/day, 50.088 hours/ns, 5.546 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.91 | 179.91 | 179.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068522 | 0.068522 | 0.068522 | 0.0 | 0.04 Output | 6.98e-05 | 6.98e-05 | 6.98e-05 | 0.0 | 0.00 Modify | 0.29955 | 0.29955 | 0.29955 | 0.0 | 0.17 Other | | 0.03345 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263856 Ave neighs/atom = 157.98200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.144097685193, Press = 0.833939777427188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58392.244 -58392.244 -58672.524 -58672.524 271.07675 271.07675 45316.227 45316.227 -2970.4666 -2970.4666 54000 -58387.634 -58387.634 -58672.513 -58672.513 275.52404 275.52404 45320.299 45320.299 -3546.9328 -3546.9328 Loop time of 177.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.487 ns/day, 49.322 hours/ns, 5.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.16 | 177.16 | 177.16 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067474 | 0.067474 | 0.067474 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.29841 | 0.29841 | 0.29841 | 0.0 | 0.17 Other | | 0.03333 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263866 Ave neighs/atom = 157.98325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.128139170159, Press = 0.288149076955071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58387.634 -58387.634 -58672.513 -58672.513 275.52404 275.52404 45320.299 45320.299 -3546.9328 -3546.9328 55000 -58399.074 -58399.074 -58675.836 -58675.836 267.6743 267.6743 45300.634 45300.634 -1870.0228 -1870.0228 Loop time of 176.407 on 1 procs for 1000 steps with 8000 atoms Performance: 0.490 ns/day, 49.002 hours/ns, 5.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.01 | 176.01 | 176.01 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066543 | 0.066543 | 0.066543 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.2945 | 0.2945 | 0.2945 | 0.0 | 0.17 Other | | 0.03292 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263864 Ave neighs/atom = 157.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.113859813342, Press = 0.290008582187458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58399.074 -58399.074 -58675.836 -58675.836 267.6743 267.6743 45300.634 45300.634 -1870.0228 -1870.0228 56000 -58390.544 -58390.544 -58674.184 -58674.184 274.32657 274.32657 45293.926 45293.926 -1397.4022 -1397.4022 Loop time of 175.378 on 1 procs for 1000 steps with 8000 atoms Performance: 0.493 ns/day, 48.716 hours/ns, 5.702 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.98 | 174.98 | 174.98 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066996 | 0.066996 | 0.066996 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.29545 | 0.29545 | 0.29545 | 0.0 | 0.17 Other | | 0.03285 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263892 Ave neighs/atom = 157.98650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45284.0167422134 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0