# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650778174401*${_u_distance} variable latticeconst_converted equal 4.044650778174401*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0446507781744 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66167.250676169 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.250676169/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.250676169/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.250676169/(1*1*${_u_distance}) variable V0_metal equal 66167.250676169/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.250676169*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.250676169 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.251 66167.251 2779.917 2779.917 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5061 -1536.5061 Loop time of 83.8935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.304 hours/ns, 11.920 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.645 | 83.645 | 83.645 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037539 | 0.037539 | 0.037539 | 0.0 | 0.04 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.19239 | 0.19239 | 0.19239 | 0.0 | 0.23 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5061 -1536.5061 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27821 332.27821 67471.612 67471.612 217.76982 217.76982 Loop time of 87.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.254 hours/ns, 11.453 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.078 | 87.078 | 87.078 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 0.04 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.17783 | 0.17783 | 0.17783 | 0.0 | 0.20 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312416.0 ave 312416 max 312416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312416 Ave neighs/atom = 78.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27821 332.27821 67471.612 67471.612 217.76982 217.76982 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.53249 226.53249 Loop time of 92.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.750 hours/ns, 10.788 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.404 | 92.404 | 92.404 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058324 | 0.058324 | 0.058324 | 0.0 | 0.06 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.21824 | 0.21824 | 0.21824 | 0.0 | 0.24 Other | | 0.01904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312566.0 ave 312566 max 312566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312566 Ave neighs/atom = 78.141500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.53249 226.53249 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.9354 328.9354 67536.578 67536.578 -235.0802 -235.0802 Loop time of 95.8288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.619 hours/ns, 10.435 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.593 | 95.593 | 95.593 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058036 | 0.058036 | 0.058036 | 0.0 | 0.06 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.17 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312502.0 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.125500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.9354 328.9354 67536.578 67536.578 -235.0802 -235.0802 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61234 336.61234 67526.099 67526.099 52.387422 52.387422 Loop time of 91.9435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.540 hours/ns, 10.876 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.69 | 91.69 | 91.69 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037636 | 0.037636 | 0.037636 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17764 | 0.17764 | 0.17764 | 0.0 | 0.19 Other | | 0.03816 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312430.0 ave 312430 max 312430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312430 Ave neighs/atom = 78.107500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.060475125153, Press = -157.454799276323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61234 336.61234 67526.099 67526.099 52.387422 52.387422 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42212 334.42212 67568.171 67568.171 -435.75791 -435.75791 Loop time of 91.0057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.279 hours/ns, 10.988 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.716 | 90.716 | 90.716 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038321 | 0.038321 | 0.038321 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.19182 | 0.19182 | 0.19182 | 0.0 | 0.21 Other | | 0.05929 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312554.0 ave 312554 max 312554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312554 Ave neighs/atom = 78.138500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721317715031, Press = 15.0148706310922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42212 334.42212 67568.171 67568.171 -435.75791 -435.75791 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25963 332.25963 67444.711 67444.711 906.02871 906.02871 Loop time of 93.1972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.888 hours/ns, 10.730 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.903 | 92.903 | 92.903 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071195 | 0.071195 | 0.071195 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18344 | 0.18344 | 0.18344 | 0.0 | 0.20 Other | | 0.03947 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312484.0 ave 312484 max 312484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312484 Ave neighs/atom = 78.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207552289104, Press = -19.9537435981924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25963 332.25963 67444.711 67444.711 906.02871 906.02871 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.771 67668.771 -1396.3915 -1396.3915 Loop time of 94.7521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.320 hours/ns, 10.554 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.473 | 94.473 | 94.473 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077998 | 0.077998 | 0.077998 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18261 | 0.18261 | 0.18261 | 0.0 | 0.19 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312666.0 ave 312666 max 312666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312666 Ave neighs/atom = 78.166500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928827153522, Press = 6.32047214737199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.771 67668.771 -1396.3915 -1396.3915 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.26262 328.26262 67431.108 67431.108 935.11843 935.11843 Loop time of 97.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.023 hours/ns, 10.279 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97 | 97 | 97 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074958 | 0.074958 | 0.074958 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18868 | 0.18868 | 0.18868 | 0.0 | 0.19 Other | | 0.01941 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312396.0 ave 312396 max 312396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312396 Ave neighs/atom = 78.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689063304084, Press = -1.15741834976411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.26262 328.26262 67431.108 67431.108 935.11843 935.11843 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.01821 334.01821 67587.695 67587.695 -748.4962 -748.4962 Loop time of 93.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.863 hours/ns, 10.740 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.847 | 92.847 | 92.847 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20283 | 0.20283 | 0.20283 | 0.0 | 0.22 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312714.0 ave 312714 max 312714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312714 Ave neighs/atom = 78.178500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.38190817526, Press = -1.19311443148539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.01821 334.01821 67587.695 67587.695 -748.4962 -748.4962 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52865 330.52865 67498.624 67498.624 393.51078 393.51078 Loop time of 90.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.266 hours/ns, 10.994 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.676 | 90.676 | 90.676 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038322 | 0.038322 | 0.038322 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.22419 | 0.22419 | 0.22419 | 0.0 | 0.25 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524.0 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542148139814, Press = 0.595363733093246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52865 330.52865 67498.624 67498.624 393.51078 393.51078 12000 -13090.59 -13090.59 -13260.642 -13260.642 328.97563 328.97563 67566.929 67566.929 -490.3604 -490.3604 Loop time of 86.0682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.908 hours/ns, 11.619 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.786 | 85.786 | 85.786 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037977 | 0.037977 | 0.037977 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2056 | 0.2056 | 0.2056 | 0.0 | 0.24 Other | | 0.03888 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312560.0 ave 312560 max 312560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312560 Ave neighs/atom = 78.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.287015976356, Press = -1.18113593770804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13090.59 -13090.59 -13260.642 -13260.642 328.97563 328.97563 67566.929 67566.929 -490.3604 -490.3604 13000 -13081.776 -13081.776 -13258.594 -13258.594 342.06681 342.06681 67463.049 67463.049 912.4481 912.4481 Loop time of 86.8429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.123 hours/ns, 11.515 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.583 | 86.583 | 86.583 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038121 | 0.038121 | 0.038121 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.23 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312578.0 ave 312578 max 312578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312578 Ave neighs/atom = 78.144500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.375978706723, Press = 3.33055770145924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13081.776 -13081.776 -13258.594 -13258.594 342.06681 342.06681 67463.049 67463.049 912.4481 912.4481 14000 -13086.155 -13086.155 -13259.014 -13259.014 334.40611 334.40611 67609.299 67609.299 -827.67558 -827.67558 Loop time of 85.0545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.626 hours/ns, 11.757 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.812 | 84.812 | 84.812 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038531 | 0.038531 | 0.038531 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18461 | 0.18461 | 0.18461 | 0.0 | 0.22 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312664.0 ave 312664 max 312664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312664 Ave neighs/atom = 78.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.480415517571, Press = -5.38842786380502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.155 -13086.155 -13259.014 -13259.014 334.40611 334.40611 67609.299 67609.299 -827.67558 -827.67558 15000 -13087.942 -13087.942 -13257.473 -13257.473 327.97047 327.97047 67532.767 67532.767 31.251651 31.251651 Loop time of 77.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.664 hours/ns, 12.822 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.752 | 77.752 | 77.752 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038125 | 0.038125 | 0.038125 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.18113 | 0.18113 | 0.18113 | 0.0 | 0.23 Other | | 0.01966 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312448.0 ave 312448 max 312448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312448 Ave neighs/atom = 78.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691479500931, Press = 2.71155357640833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13087.942 -13087.942 -13257.473 -13257.473 327.97047 327.97047 67532.767 67532.767 31.251651 31.251651 16000 -13092.074 -13092.074 -13262.359 -13262.359 329.42837 329.42837 67459.717 67459.717 593.06163 593.06163 Loop time of 77.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.539 hours/ns, 12.896 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.322 | 77.322 | 77.322 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037807 | 0.037807 | 0.037807 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.21 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312476.0 ave 312476 max 312476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312476 Ave neighs/atom = 78.119000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.602579530983, Press = -1.1038158643262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13092.074 -13092.074 -13262.359 -13262.359 329.42837 329.42837 67459.717 67459.717 593.06163 593.06163 17000 -13085.217 -13085.217 -13256.599 -13256.599 331.55028 331.55028 67583.201 67583.201 -354.48984 -354.48984 Loop time of 78.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.801 hours/ns, 12.742 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.224 | 78.224 | 78.224 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20233 | 0.20233 | 0.20233 | 0.0 | 0.26 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312638.0 ave 312638 max 312638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312638 Ave neighs/atom = 78.159500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.565580162348, Press = -0.165751193674377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13085.217 -13085.217 -13256.599 -13256.599 331.55028 331.55028 67583.201 67583.201 -354.48984 -354.48984 18000 -13089.382 -13089.382 -13260.664 -13260.664 331.35613 331.35613 67434.196 67434.196 1053.0262 1053.0262 Loop time of 76.1263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.146 hours/ns, 13.136 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.9 | 75.9 | 75.9 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037633 | 0.037633 | 0.037633 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.17009 | 0.17009 | 0.17009 | 0.0 | 0.22 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312556.0 ave 312556 max 312556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312556 Ave neighs/atom = 78.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.453053391498, Press = 0.204779148564238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13089.382 -13089.382 -13260.664 -13260.664 331.35613 331.35613 67434.196 67434.196 1053.0262 1053.0262 19000 -13085.389 -13085.389 -13258.403 -13258.403 334.70735 334.70735 67678.557 67678.557 -1551.1211 -1551.1211 Loop time of 77.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.628 hours/ns, 12.844 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.637 | 77.637 | 77.637 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037904 | 0.037904 | 0.037904 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.21 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312664.0 ave 312664 max 312664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312664 Ave neighs/atom = 78.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.398442731673, Press = -2.11157041023787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13085.389 -13085.389 -13258.403 -13258.403 334.70735 334.70735 67678.557 67678.557 -1551.1211 -1551.1211 20000 -13088.468 -13088.468 -13259.022 -13259.022 329.94875 329.94875 67446.18 67446.18 965.69731 965.69731 Loop time of 77.2629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.462 hours/ns, 12.943 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.023 | 77.023 | 77.023 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037721 | 0.037721 | 0.037721 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 0.24 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312404.0 ave 312404 max 312404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312404 Ave neighs/atom = 78.101000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.325968218007, Press = 2.13670087499744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13088.468 -13088.468 -13259.022 -13259.022 329.94875 329.94875 67446.18 67446.18 965.69731 965.69731 21000 -13090.589 -13090.589 -13261.478 -13261.478 330.59578 330.59578 67526.763 67526.763 -132.82718 -132.82718 Loop time of 73.9183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.533 hours/ns, 13.528 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.699 | 73.699 | 73.699 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 0.05 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.22 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312604.0 ave 312604 max 312604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312604 Ave neighs/atom = 78.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.368975800002, Press = -1.44475698198297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13090.589 -13090.589 -13261.478 -13261.478 330.59578 330.59578 67526.763 67526.763 -132.82718 -132.82718 22000 -13086.258 -13086.258 -13256.402 -13256.402 329.15539 329.15539 67541.695 67541.695 11.459961 11.459961 Loop time of 73.011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.281 hours/ns, 13.697 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.794 | 72.794 | 72.794 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0375 | 0.0375 | 0.0375 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.22 Other | | 0.01876 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312542.0 ave 312542 max 312542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312542 Ave neighs/atom = 78.135500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.400423467655, Press = 0.850304000350886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13086.258 -13086.258 -13256.402 -13256.402 329.15539 329.15539 67541.695 67541.695 11.459961 11.459961 23000 -13093.714 -13093.714 -13263.729 -13263.729 328.90658 328.90658 67457.903 67457.903 476.81633 476.81633 Loop time of 72.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.223 hours/ns, 13.736 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.585 | 72.585 | 72.585 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037421 | 0.037421 | 0.037421 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.22 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312556.0 ave 312556 max 312556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312556 Ave neighs/atom = 78.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.411149500879, Press = -1.51781345391328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13093.714 -13093.714 -13263.729 -13263.729 328.90658 328.90658 67457.903 67457.903 476.81633 476.81633 24000 -13084.505 -13084.505 -13257.405 -13257.405 334.48742 334.48742 67674.502 67674.502 -1408.7493 -1408.7493 Loop time of 73.1051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.307 hours/ns, 13.679 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.887 | 72.887 | 72.887 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037816 | 0.037816 | 0.037816 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.22 Other | | 0.01873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312638.0 ave 312638 max 312638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312638 Ave neighs/atom = 78.159500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.38250904741, Press = 2.29465208204038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13084.505 -13084.505 -13257.405 -13257.405 334.48742 334.48742 67674.502 67674.502 -1408.7493 -1408.7493 25000 -13089.887 -13089.887 -13260.682 -13260.682 330.41538 330.41538 67392.448 67392.448 1476.8334 1476.8334 Loop time of 73.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.408 hours/ns, 13.611 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.246 | 73.246 | 73.246 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037747 | 0.037747 | 0.037747 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16649 | 0.16649 | 0.16649 | 0.0 | 0.23 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312406.0 ave 312406 max 312406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312406 Ave neighs/atom = 78.101500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.423098266961, Press = -1.1397921082813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13089.887 -13089.887 -13260.682 -13260.682 330.41538 330.41538 67392.448 67392.448 1476.8334 1476.8334 26000 -13083.956 -13083.956 -13256.295 -13256.295 333.40234 333.40234 67625.924 67625.924 -775.96843 -775.96843 Loop time of 73.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.381 hours/ns, 13.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.15 | 73.15 | 73.15 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041697 | 0.041697 | 0.041697 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.22 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312726.0 ave 312726 max 312726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312726 Ave neighs/atom = 78.181500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.516280566511, Press = -0.559177686250292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13083.956 -13083.956 -13256.295 -13256.295 333.40234 333.40234 67625.924 67625.924 -775.96843 -775.96843 27000 -13088.125 -13088.125 -13261.517 -13261.517 335.43994 335.43994 67444.551 67444.551 860.94551 860.94551 Loop time of 73.1152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.310 hours/ns, 13.677 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.897 | 72.897 | 72.897 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037761 | 0.037761 | 0.037761 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.22 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312502.0 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.125500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.61876340917, Press = 0.392468336863271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13088.125 -13088.125 -13261.517 -13261.517 335.43994 335.43994 67444.551 67444.551 860.94551 860.94551 28000 -13084.693 -13084.693 -13257.729 -13257.729 334.75015 334.75015 67613.756 67613.756 -833.64829 -833.64829 Loop time of 73.2449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.346 hours/ns, 13.653 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.026 | 73.026 | 73.026 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.22 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312694.0 ave 312694 max 312694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312694 Ave neighs/atom = 78.173500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.649956290674, Press = -1.03617895323629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13084.693 -13084.693 -13257.729 -13257.729 334.75015 334.75015 67613.756 67613.756 -833.64829 -833.64829 29000 -13088.293 -13088.293 -13260.591 -13260.591 333.3219 333.3219 67491.152 67491.152 331.91601 331.91601 Loop time of 73.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.363 hours/ns, 13.641 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.089 | 73.089 | 73.089 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037796 | 0.037796 | 0.037796 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.22 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312440.0 ave 312440 max 312440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312440 Ave neighs/atom = 78.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.587725299192, Press = 0.86384357024592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13088.293 -13088.293 -13260.591 -13260.591 333.3219 333.3219 67491.152 67491.152 331.91601 331.91601 30000 -13089.004 -13089.004 -13258.153 -13258.153 327.22977 327.22977 67520.942 67520.942 136.76684 136.76684 Loop time of 72.8219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.228 hours/ns, 13.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.604 | 72.604 | 72.604 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037522 | 0.037522 | 0.037522 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.22 Other | | 0.01877 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312550.0 ave 312550 max 312550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312550 Ave neighs/atom = 78.137500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.592402664961, Press = -0.753045514984801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13089.004 -13089.004 -13258.153 -13258.153 327.22977 327.22977 67520.942 67520.942 136.76684 136.76684 31000 -13087.346 -13087.346 -13257.86 -13257.86 329.87204 329.87204 67544.85 67544.85 -73.219771 -73.219771 Loop time of 73.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.289 hours/ns, 13.691 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.822 | 72.822 | 72.822 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037807 | 0.037807 | 0.037807 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.22 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312488.0 ave 312488 max 312488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312488 Ave neighs/atom = 78.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.529662992931, Press = 0.680790022541482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13087.346 -13087.346 -13257.86 -13257.86 329.87204 329.87204 67544.85 67544.85 -73.219771 -73.219771 32000 -13090.542 -13090.542 -13261.652 -13261.652 331.02492 331.02492 67468.893 67468.893 522.41913 522.41913 Loop time of 72.9881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.274 hours/ns, 13.701 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.768 | 72.768 | 72.768 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040279 | 0.040279 | 0.040279 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.22 Other | | 0.01867 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312590.0 ave 312590 max 312590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312590 Ave neighs/atom = 78.147500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.547229096448, Press = -0.9513937667192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13090.542 -13090.542 -13261.652 -13261.652 331.02492 331.02492 67468.893 67468.893 522.41913 522.41913 33000 -13089.617 -13089.617 -13258.823 -13258.823 327.33981 327.33981 67638.422 67638.422 -1167.9117 -1167.9117 Loop time of 72.739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.205 hours/ns, 13.748 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.52 | 72.52 | 72.52 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.22 Other | | 0.01873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312568.0 ave 312568 max 312568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312568 Ave neighs/atom = 78.142000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.598814362801, Press = 0.529282963016596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13089.617 -13089.617 -13258.823 -13258.823 327.33981 327.33981 67638.422 67638.422 -1167.9117 -1167.9117 34000 -13087.177 -13087.177 -13259.722 -13259.722 333.79849 333.79849 67431.568 67431.568 1158.4206 1158.4206 Loop time of 72.8616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.239 hours/ns, 13.725 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.643 | 72.643 | 72.643 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038928 | 0.038928 | 0.038928 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.22 Other | | 0.01885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312396.0 ave 312396 max 312396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312396 Ave neighs/atom = 78.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.644783523108, Press = 0.0350671164957402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13087.177 -13087.177 -13259.722 -13259.722 333.79849 333.79849 67431.568 67431.568 1158.4206 1158.4206 35000 -13086.474 -13086.474 -13258.16 -13258.16 332.13912 332.13912 67581.893 67581.893 -433.73332 -433.73332 Loop time of 72.7121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.198 hours/ns, 13.753 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.495 | 72.495 | 72.495 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037363 | 0.037363 | 0.037363 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.22 Other | | 0.01888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312602.0 ave 312602 max 312602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312602 Ave neighs/atom = 78.150500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.593600716645, Press = -0.239024273887588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13086.474 -13086.474 -13258.16 -13258.16 332.13912 332.13912 67581.893 67581.893 -433.73332 -433.73332 36000 -13093.5 -13093.5 -13261.454 -13261.454 324.91762 324.91762 67482.942 67482.942 309.64205 309.64205 Loop time of 72.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.206 hours/ns, 13.747 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.523 | 72.523 | 72.523 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037502 | 0.037502 | 0.037502 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.22 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312498.0 ave 312498 max 312498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312498 Ave neighs/atom = 78.124500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578481063306, Press = -0.091254270122393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13093.5 -13093.5 -13261.454 -13261.454 324.91762 324.91762 67482.942 67482.942 309.64205 309.64205 37000 -13084.407 -13084.407 -13256.662 -13256.662 333.23999 333.23999 67547.715 67547.715 79.487289 79.487289 Loop time of 73.0646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.296 hours/ns, 13.687 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.844 | 72.844 | 72.844 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037844 | 0.037844 | 0.037844 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1642 | 0.1642 | 0.1642 | 0.0 | 0.22 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312650.0 ave 312650 max 312650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312650 Ave neighs/atom = 78.162500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542849406009, Press = -0.322974839778914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13084.407 -13084.407 -13256.662 -13256.662 333.23999 333.23999 67547.715 67547.715 79.487289 79.487289 38000 -13088.624 -13088.624 -13258.362 -13258.362 328.37112 328.37112 67557.848 67557.848 -250.05123 -250.05123 Loop time of 72.8788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.244 hours/ns, 13.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.662 | 72.662 | 72.662 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037481 | 0.037481 | 0.037481 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.22 Other | | 0.01868 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312552.0 ave 312552 max 312552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312552 Ave neighs/atom = 78.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578749786557, Press = 0.186025989418124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13088.624 -13088.624 -13258.362 -13258.362 328.37112 328.37112 67557.848 67557.848 -250.05123 -250.05123 39000 -13084.108 -13084.108 -13258.714 -13258.714 337.7884 337.7884 67434.155 67434.155 1246.3034 1246.3034 Loop time of 73.2801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.356 hours/ns, 13.646 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.062 | 73.062 | 73.062 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.22 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312548.0 ave 312548 max 312548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312548 Ave neighs/atom = 78.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660987021323, Press = 0.0125174971582983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13084.108 -13084.108 -13258.714 -13258.714 337.7884 337.7884 67434.155 67434.155 1246.3034 1246.3034 40000 -13090.677 -13090.677 -13259.856 -13259.856 327.28896 327.28896 67677.161 67677.161 -1707.4837 -1707.4837 Loop time of 72.7375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.205 hours/ns, 13.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.52 | 72.52 | 72.52 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037315 | 0.037315 | 0.037315 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.22 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312718.0 ave 312718 max 312718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312718 Ave neighs/atom = 78.179500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.673737305806, Press = -1.03837146006247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13090.677 -13090.677 -13259.856 -13259.856 327.28896 327.28896 67677.161 67677.161 -1707.4837 -1707.4837 41000 -13089.612 -13089.612 -13261.043 -13261.043 331.64441 331.64441 67453.004 67453.004 713.93127 713.93127 Loop time of 73.1369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.316 hours/ns, 13.673 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.908 | 72.908 | 72.908 | 0.0 | 99.69 Neigh | 0.011653 | 0.011653 | 0.011653 | 0.0 | 0.02 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.22 Other | | 0.01837 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312696.0 ave 312696 max 312696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312696 Ave neighs/atom = 78.174000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.705010309962, Press = 0.911219996183995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13089.612 -13089.612 -13261.043 -13261.043 331.64441 331.64441 67453.004 67453.004 713.93127 713.93127 42000 -13076.334 -13076.334 -13254.739 -13254.739 345.13596 345.13596 67614.086 67614.086 -550.62283 -550.62283 Loop time of 72.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.214 hours/ns, 13.742 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.552 | 72.552 | 72.552 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15995 | 0.15995 | 0.15995 | 0.0 | 0.22 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312654.0 ave 312654 max 312654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312654 Ave neighs/atom = 78.163500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.749586573233, Press = -0.93278730968832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13076.334 -13076.334 -13254.739 -13254.739 345.13596 345.13596 67614.086 67614.086 -550.62283 -550.62283 43000 -13087.707 -13087.707 -13260.658 -13260.658 334.58451 334.58451 67529.934 67529.934 -84.692297 -84.692297 Loop time of 71.4182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.838 hours/ns, 14.002 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.203 | 71.203 | 71.203 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037153 | 0.037153 | 0.037153 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.22 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312414.0 ave 312414 max 312414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312414 Ave neighs/atom = 78.103500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807887953112, Press = 0.598535397425021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13087.707 -13087.707 -13260.658 -13260.658 334.58451 334.58451 67529.934 67529.934 -84.692297 -84.692297 44000 -13086.005 -13086.005 -13260.048 -13260.048 336.69837 336.69837 67521.584 67521.584 99.309497 99.309497 Loop time of 90.8178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.227 hours/ns, 11.011 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.536 | 90.536 | 90.536 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057734 | 0.057734 | 0.057734 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20288 | 0.20288 | 0.20288 | 0.0 | 0.22 Other | | 0.02095 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312490.0 ave 312490 max 312490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312490 Ave neighs/atom = 78.122500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84670062871, Press = -0.929724379517014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13086.005 -13086.005 -13260.048 -13260.048 336.69837 336.69837 67521.584 67521.584 99.309497 99.309497 45000 -13088.794 -13088.794 -13260.446 -13260.446 332.07334 332.07334 67531.54 67531.54 -89.267769 -89.267769 Loop time of 92.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.652 hours/ns, 10.829 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.027 | 92.027 | 92.027 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.04 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.25943 | 0.25943 | 0.25943 | 0.0 | 0.28 Other | | 0.02169 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312542.0 ave 312542 max 312542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312542 Ave neighs/atom = 78.135500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905047346495, Press = 0.370326487683418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13088.794 -13088.794 -13260.446 -13260.446 332.07334 332.07334 67531.54 67531.54 -89.267769 -89.267769 46000 -13082.87 -13082.87 -13258.17 -13258.17 339.12956 339.12956 67538.104 67538.104 136.30114 136.30114 Loop time of 88.8278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.674 hours/ns, 11.258 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.567 | 88.567 | 88.567 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059304 | 0.059304 | 0.059304 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 0.21 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312562.0 ave 312562 max 312562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312562 Ave neighs/atom = 78.140500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919038054741, Press = -0.429159219766707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13082.87 -13082.87 -13258.17 -13258.17 339.12956 339.12956 67538.104 67538.104 136.30114 136.30114 47000 -13092.763 -13092.763 -13259.66 -13259.66 322.87401 322.87401 67559.337 67559.337 -414.00409 -414.00409 Loop time of 92.6237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.729 hours/ns, 10.796 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.344 | 92.344 | 92.344 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038006 | 0.038006 | 0.038006 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.24 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312526.0 ave 312526 max 312526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312526 Ave neighs/atom = 78.131500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882011245477, Press = 0.20323121887352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13092.763 -13092.763 -13259.66 -13259.66 322.87401 322.87401 67559.337 67559.337 -414.00409 -414.00409 48000 -13087.634 -13087.634 -13262.073 -13262.073 337.46339 337.46339 67444.192 67444.192 865.11488 865.11488 Loop time of 95.4736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.520 hours/ns, 10.474 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.198 | 95.198 | 95.198 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037743 | 0.037743 | 0.037743 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1988 | 0.1988 | 0.1988 | 0.0 | 0.21 Other | | 0.03896 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312498.0 ave 312498 max 312498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312498 Ave neighs/atom = 78.124500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86959133101, Press = -0.0394205328352088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13087.634 -13087.634 -13262.073 -13262.073 337.46339 337.46339 67444.192 67444.192 865.11488 865.11488 49000 -13083.521 -13083.521 -13254.987 -13254.987 331.71195 331.71195 67704.036 67704.036 -1597.8024 -1597.8024 Loop time of 91.7822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.495 hours/ns, 10.895 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.539 | 91.539 | 91.539 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18528 | 0.18528 | 0.18528 | 0.0 | 0.20 Other | | 0.01975 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312534.0 ave 312534 max 312534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312534 Ave neighs/atom = 78.133500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857498601243, Press = -0.636423745396629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13083.521 -13083.521 -13254.987 -13254.987 331.71195 331.71195 67704.036 67704.036 -1597.8024 -1597.8024 50000 -13089.856 -13089.856 -13261.13 -13261.13 331.34208 331.34208 67445.468 67445.468 833.46732 833.46732 Loop time of 93.4478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.958 hours/ns, 10.701 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.225 | 93.225 | 93.225 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041495 | 0.041495 | 0.041495 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.17 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312428.0 ave 312428 max 312428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312428 Ave neighs/atom = 78.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872609976573, Press = 0.703715457206271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13089.856 -13089.856 -13261.13 -13261.13 331.34208 331.34208 67445.468 67445.468 833.46732 833.46732 51000 -13086.918 -13086.918 -13257.457 -13257.457 329.91899 329.91899 67555.959 67555.959 -124.05501 -124.05501 Loop time of 92.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.729 hours/ns, 10.796 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.339 | 92.339 | 92.339 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057648 | 0.057648 | 0.057648 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.21034 | 0.21034 | 0.21034 | 0.0 | 0.23 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312646.0 ave 312646 max 312646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312646 Ave neighs/atom = 78.161500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889879370926, Press = -0.647557112335731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13086.918 -13086.918 -13257.457 -13257.457 329.91899 329.91899 67555.959 67555.959 -124.05501 -124.05501 52000 -13090.574 -13090.574 -13260.3 -13260.3 328.34758 328.34758 67542.533 67542.533 -245.6403 -245.6403 Loop time of 96.6653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.851 hours/ns, 10.345 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.361 | 96.361 | 96.361 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 0.04 Output | 0.020068 | 0.020068 | 0.020068 | 0.0 | 0.02 Modify | 0.22458 | 0.22458 | 0.22458 | 0.0 | 0.23 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312612.0 ave 312612 max 312612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312612 Ave neighs/atom = 78.153000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857120266682, Press = 0.538587208156156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13090.574 -13090.574 -13260.3 -13260.3 328.34758 328.34758 67542.533 67542.533 -245.6403 -245.6403 53000 -13083.016 -13083.016 -13258.382 -13258.382 339.25802 339.25802 67536.894 67536.894 -9.7477541 -9.7477541 Loop time of 92.3695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.658 hours/ns, 10.826 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.098 | 92.098 | 92.098 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069937 | 0.069937 | 0.069937 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18236 | 0.18236 | 0.18236 | 0.0 | 0.20 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312590.0 ave 312590 max 312590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312590 Ave neighs/atom = 78.147500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894207292749, Press = -0.389901584726544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13083.016 -13083.016 -13258.382 -13258.382 339.25802 339.25802 67536.894 67536.894 -9.7477541 -9.7477541 54000 -13089.526 -13089.526 -13259.162 -13259.162 328.17107 328.17107 67558.098 67558.098 -370.07109 -370.07109 Loop time of 93.2056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.890 hours/ns, 10.729 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.966 | 92.966 | 92.966 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037933 | 0.037933 | 0.037933 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.20 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312522.0 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.130500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906122062358, Press = 0.404322070462622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13089.526 -13089.526 -13259.162 -13259.162 328.17107 328.17107 67558.098 67558.098 -370.07109 -370.07109 55000 -13082.893 -13082.893 -13257.437 -13257.437 337.66728 337.66728 67453.145 67453.145 1069.9344 1069.9344 Loop time of 94.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.145 hours/ns, 10.624 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.884 | 93.884 | 93.884 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037571 | 0.037571 | 0.037571 | 0.0 | 0.04 Output | 5.92e-05 | 5.92e-05 | 5.92e-05 | 0.0 | 0.00 Modify | 0.18339 | 0.18339 | 0.18339 | 0.0 | 0.19 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312456.0 ave 312456 max 312456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312456 Ave neighs/atom = 78.114000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884095958682, Press = -0.510301300834569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13082.893 -13082.893 -13257.437 -13257.437 337.66728 337.66728 67453.145 67453.145 1069.9344 1069.9344 56000 -13088.267 -13088.267 -13257.438 -13257.438 327.27204 327.27204 67672.235 67672.235 -1455.9773 -1455.9773 Loop time of 92.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.667 hours/ns, 10.822 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.041 | 92.041 | 92.041 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057958 | 0.057958 | 0.057958 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.28464 | 0.28464 | 0.28464 | 0.0 | 0.31 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312580.0 ave 312580 max 312580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312580 Ave neighs/atom = 78.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89942401128, Press = 0.133517950556422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13088.267 -13088.267 -13257.438 -13257.438 327.27204 327.27204 67672.235 67672.235 -1455.9773 -1455.9773 57000 -13087.546 -13087.546 -13258.211 -13258.211 330.16408 330.16408 67470.364 67470.364 791.96131 791.96131 Loop time of 86.4221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.006 hours/ns, 11.571 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.163 | 86.163 | 86.163 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20252 | 0.20252 | 0.20252 | 0.0 | 0.23 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312430.0 ave 312430 max 312430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312430 Ave neighs/atom = 78.107500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941240473638, Press = -0.038304609643828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13087.546 -13087.546 -13258.211 -13258.211 330.16408 330.16408 67470.364 67470.364 791.96131 791.96131 58000 -13084.264 -13084.264 -13254.537 -13254.537 329.40605 329.40605 67580.293 67580.293 -255.67116 -255.67116 Loop time of 85.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.834 hours/ns, 11.655 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.491 | 85.491 | 85.491 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038605 | 0.038605 | 0.038605 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.23792 | 0.23792 | 0.23792 | 0.0 | 0.28 Other | | 0.03379 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312668.0 ave 312668 max 312668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312668 Ave neighs/atom = 78.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944174276659, Press = -0.180507370920349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13084.264 -13084.264 -13254.537 -13254.537 329.40605 329.40605 67580.293 67580.293 -255.67116 -255.67116 59000 -13092.07 -13092.07 -13264.766 -13264.766 334.09214 334.09214 67478.172 67478.172 220.69653 220.69653 Loop time of 85.247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.680 hours/ns, 11.731 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.983 | 84.983 | 84.983 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037881 | 0.037881 | 0.037881 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20699 | 0.20699 | 0.20699 | 0.0 | 0.24 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312466.0 ave 312466 max 312466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312466 Ave neighs/atom = 78.116500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915821553138, Press = 0.248873410230381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13092.07 -13092.07 -13264.766 -13264.766 334.09214 334.09214 67478.172 67478.172 220.69653 220.69653 60000 -13085.522 -13085.522 -13259.535 -13259.535 336.63977 336.63977 67563.294 67563.294 -345.09524 -345.09524 Loop time of 78.5827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.829 hours/ns, 12.725 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.362 | 78.362 | 78.362 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038212 | 0.038212 | 0.038212 | 0.0 | 0.05 Output | 7.02e-05 | 7.02e-05 | 7.02e-05 | 0.0 | 0.00 Modify | 0.16346 | 0.16346 | 0.16346 | 0.0 | 0.21 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312578.0 ave 312578 max 312578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312578 Ave neighs/atom = 78.144500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897574401621, Press = -0.414137610540593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13085.522 -13085.522 -13259.535 -13259.535 336.63977 336.63977 67563.294 67563.294 -345.09524 -345.09524 61000 -13092.145 -13092.145 -13262.162 -13262.162 328.90968 328.90968 67488.022 67488.022 257.93535 257.93535 Loop time of 79.0968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.971 hours/ns, 12.643 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.857 | 78.857 | 78.857 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.23 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312466.0 ave 312466 max 312466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312466 Ave neighs/atom = 78.116500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897611053289, Press = 0.629895044855891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13092.145 -13092.145 -13262.162 -13262.162 328.90968 328.90968 67488.022 67488.022 257.93535 257.93535 62000 -13085.275 -13085.275 -13259.035 -13259.035 336.15064 336.15064 67558.338 67558.338 -287.61416 -287.61416 Loop time of 76.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.268 hours/ns, 13.061 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.347 | 76.347 | 76.347 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037989 | 0.037989 | 0.037989 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.21 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312656.0 ave 312656 max 312656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312656 Ave neighs/atom = 78.164000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856970341253, Press = -0.896561986756882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13085.275 -13085.275 -13259.035 -13259.035 336.15064 336.15064 67558.338 67558.338 -287.61416 -287.61416 63000 -13089.813 -13089.813 -13262.144 -13262.144 333.38521 333.38521 67558.426 67558.426 -553.21575 -553.21575 Loop time of 77.0554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.404 hours/ns, 12.978 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.828 | 76.828 | 76.828 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045961 | 0.045961 | 0.045961 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.21 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312410.0 ave 312410 max 312410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312410 Ave neighs/atom = 78.102500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8592973516, Press = 0.689248875658698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13089.813 -13089.813 -13262.144 -13262.144 333.38521 333.38521 67558.426 67558.426 -553.21575 -553.21575 64000 -13082.419 -13082.419 -13257.19 -13257.19 338.10607 338.10607 67504.421 67504.421 485.24086 485.24086 Loop time of 76.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.286 hours/ns, 13.050 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.412 | 76.412 | 76.412 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.21 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312522.0 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.130500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874812615996, Press = -0.38525884213317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13082.419 -13082.419 -13257.19 -13257.19 338.10607 338.10607 67504.421 67504.421 485.24086 485.24086 65000 -13089.015 -13089.015 -13258.722 -13258.722 328.31017 328.31017 67604.968 67604.968 -830.08111 -830.08111 Loop time of 77.296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.471 hours/ns, 12.937 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.061 | 77.061 | 77.061 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039599 | 0.039599 | 0.039599 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.162 | 0.162 | 0.162 | 0.0 | 0.21 Other | | 0.03309 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312676.0 ave 312676 max 312676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312676 Ave neighs/atom = 78.169000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909059687354, Press = 0.146671352594175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13089.015 -13089.015 -13258.722 -13258.722 328.31017 328.31017 67604.968 67604.968 -830.08111 -830.08111 66000 -13085.766 -13085.766 -13259.786 -13259.786 336.653 336.653 67496.791 67496.791 393.71469 393.71469 Loop time of 79.0992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.972 hours/ns, 12.642 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.874 | 78.874 | 78.874 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040542 | 0.040542 | 0.040542 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.21 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312484.0 ave 312484 max 312484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312484 Ave neighs/atom = 78.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928040104837, Press = -0.139803873725303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13085.766 -13085.766 -13259.786 -13259.786 336.653 336.653 67496.791 67496.791 393.71469 393.71469 67000 -13088.562 -13088.562 -13257.874 -13257.874 327.54554 327.54554 67548.952 67548.952 -88.940492 -88.940492 Loop time of 77.5595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.544 hours/ns, 12.893 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.341 | 77.341 | 77.341 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037405 | 0.037405 | 0.037405 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.21 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312496.0 ave 312496 max 312496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312496 Ave neighs/atom = 78.124000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902328919374, Press = 0.0183096772044665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13088.562 -13088.562 -13257.874 -13257.874 327.54554 327.54554 67548.952 67548.952 -88.940492 -88.940492 68000 -13090.078 -13090.078 -13261.999 -13261.999 332.59458 332.59458 67504.31 67504.31 119.13232 119.13232 Loop time of 78.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.679 hours/ns, 12.813 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.825 | 77.825 | 77.825 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.21 Other | | 0.01904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312552.0 ave 312552 max 312552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312552 Ave neighs/atom = 78.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894558265378, Press = -0.220600180410984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13090.078 -13090.078 -13261.999 -13261.999 332.59458 332.59458 67504.31 67504.31 119.13232 119.13232 69000 -13086.767 -13086.767 -13260.151 -13260.151 335.42467 335.42467 67616.805 67616.805 -975.13526 -975.13526 Loop time of 76.7839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.329 hours/ns, 13.024 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.543 | 76.543 | 76.543 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037579 | 0.037579 | 0.037579 | 0.0 | 0.05 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.16422 | 0.16422 | 0.16422 | 0.0 | 0.21 Other | | 0.0389 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312510.0 ave 312510 max 312510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312510 Ave neighs/atom = 78.127500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883695893995, Press = -0.110273315847357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13086.767 -13086.767 -13260.151 -13260.151 335.42467 335.42467 67616.805 67616.805 -975.13526 -975.13526 70000 -13088.759 -13088.759 -13261.354 -13261.354 333.89588 333.89588 67403.778 67403.778 1329.8884 1329.8884 Loop time of 78.159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.711 hours/ns, 12.794 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.941 | 77.941 | 77.941 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037393 | 0.037393 | 0.037393 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.21 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312436.0 ave 312436 max 312436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312436 Ave neighs/atom = 78.109000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892377209925, Press = 0.375021940536071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13088.759 -13088.759 -13261.354 -13261.354 333.89588 333.89588 67403.778 67403.778 1329.8884 1329.8884 71000 -13086.017 -13086.017 -13255.613 -13255.613 328.0956 328.0956 67625.346 67625.346 -823.14221 -823.14221 Loop time of 78.9996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.944 hours/ns, 12.658 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.778 | 78.778 | 78.778 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.1649 | 0.1649 | 0.1649 | 0.0 | 0.21 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312654.0 ave 312654 max 312654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312654 Ave neighs/atom = 78.163500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889589576089, Press = -0.60654334803914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13086.017 -13086.017 -13255.613 -13255.613 328.0956 328.0956 67625.346 67625.346 -823.14221 -823.14221 72000 -13091.661 -13091.661 -13260.781 -13260.781 327.17384 327.17384 67464.073 67464.073 592.64698 592.64698 Loop time of 78.0041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.668 hours/ns, 12.820 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.766 | 77.766 | 77.766 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037524 | 0.037524 | 0.037524 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18174 | 0.18174 | 0.18174 | 0.0 | 0.23 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312454.0 ave 312454 max 312454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312454 Ave neighs/atom = 78.113500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892827882466, Press = 0.440250710993168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13091.661 -13091.661 -13260.781 -13260.781 327.17384 327.17384 67464.073 67464.073 592.64698 592.64698 73000 -13085.252 -13085.252 -13256.907 -13256.907 332.07718 332.07718 67530.228 67530.228 190.99863 190.99863 Loop time of 78.087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.691 hours/ns, 12.806 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.847 | 77.847 | 77.847 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038444 | 0.038444 | 0.038444 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.23 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312636.0 ave 312636 max 312636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312636 Ave neighs/atom = 78.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880666029993, Press = -0.527703287050338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13085.252 -13085.252 -13256.907 -13256.907 332.07718 332.07718 67530.228 67530.228 190.99863 190.99863 74000 -13087.693 -13087.693 -13258.429 -13258.429 330.30051 330.30051 67565.214 67565.214 -281.28771 -281.28771 Loop time of 76.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.349 hours/ns, 13.011 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.639 | 76.639 | 76.639 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0376 | 0.0376 | 0.0376 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.21 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312604.0 ave 312604 max 312604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312604 Ave neighs/atom = 78.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878247007436, Press = 0.136135046959835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13087.693 -13087.693 -13258.429 -13258.429 330.30051 330.30051 67565.214 67565.214 -281.28771 -281.28771 75000 -13081.227 -13081.227 -13258.039 -13258.039 342.0557 342.0557 67528.715 67528.715 169.44615 169.44615 Loop time of 77.5624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.545 hours/ns, 12.893 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.342 | 77.342 | 77.342 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037751 | 0.037751 | 0.037751 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16427 | 0.16427 | 0.16427 | 0.0 | 0.21 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312498.0 ave 312498 max 312498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312498 Ave neighs/atom = 78.124500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914771596196, Press = 0.0043963028649092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13081.227 -13081.227 -13258.039 -13258.039 342.0557 342.0557 67528.715 67528.715 169.44615 169.44615 76000 -13085.669 -13085.669 -13260.15 -13260.15 337.5445 337.5445 67580.559 67580.559 -532.19315 -532.19315 Loop time of 77.3433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.484 hours/ns, 12.929 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.109 | 77.109 | 77.109 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037384 | 0.037384 | 0.037384 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17824 | 0.17824 | 0.17824 | 0.0 | 0.23 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312552.0 ave 312552 max 312552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312552 Ave neighs/atom = 78.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907826093667, Press = -0.199365372480845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13085.669 -13085.669 -13260.15 -13260.15 337.5445 337.5445 67580.559 67580.559 -532.19315 -532.19315 77000 -13088.515 -13088.515 -13261.85 -13261.85 335.32809 335.32809 67481.888 67481.888 400.3721 400.3721 Loop time of 76.9449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.374 hours/ns, 12.996 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.718 | 76.718 | 76.718 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0442 | 0.0442 | 0.0442 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16341 | 0.16341 | 0.16341 | 0.0 | 0.21 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312384.0 ave 312384 max 312384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312384 Ave neighs/atom = 78.096000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893545926202, Press = 0.215008918911221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13088.515 -13088.515 -13261.85 -13261.85 335.32809 335.32809 67481.888 67481.888 400.3721 400.3721 78000 -13086.937 -13086.937 -13261.463 -13261.463 337.63212 337.63212 67587.397 67587.397 -713.3954 -713.3954 Loop time of 74.1328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.592 hours/ns, 13.489 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.903 | 73.903 | 73.903 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.24 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312566.0 ave 312566 max 312566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312566 Ave neighs/atom = 78.141500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925307679739, Press = -0.474883092216589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13086.937 -13086.937 -13261.463 -13261.463 337.63212 337.63212 67587.397 67587.397 -713.3954 -713.3954 79000 -13083.497 -13083.497 -13258.769 -13258.769 339.07615 339.07615 67527.288 67527.288 106.70563 106.70563 Loop time of 72.9371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.260 hours/ns, 13.710 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.713 | 72.713 | 72.713 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.23 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312482.0 ave 312482 max 312482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312482 Ave neighs/atom = 78.120500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939223014007, Press = 0.452713841510962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13083.497 -13083.497 -13258.769 -13258.769 339.07615 339.07615 67527.288 67527.288 106.70563 106.70563 80000 -13092.839 -13092.839 -13262.364 -13262.364 327.95788 327.95788 67486.831 67486.831 231.82996 231.82996 Loop time of 73.0777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.299 hours/ns, 13.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.859 | 72.859 | 72.859 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0378 | 0.0378 | 0.0378 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.22 Other | | 0.01885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312568.0 ave 312568 max 312568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312568 Ave neighs/atom = 78.142000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912999543663, Press = -0.675191814387059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13092.839 -13092.839 -13262.364 -13262.364 327.95788 327.95788 67486.831 67486.831 231.82996 231.82996 81000 -13087.637 -13087.637 -13259.643 -13259.643 332.75823 332.75823 67583.736 67583.736 -541.96271 -541.96271 Loop time of 72.7104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.197 hours/ns, 13.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.493 | 72.493 | 72.493 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.22 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312628.0 ave 312628 max 312628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312628 Ave neighs/atom = 78.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917002710392, Press = 0.570647592512534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13087.637 -13087.637 -13259.643 -13259.643 332.75823 332.75823 67583.736 67583.736 -541.96271 -541.96271 82000 -13083.547 -13083.547 -13259.282 -13259.282 339.97153 339.97153 67513.617 67513.617 252.28483 252.28483 Loop time of 72.3471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.096 hours/ns, 13.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.13 | 72.13 | 72.13 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.22 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312510.0 ave 312510 max 312510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312510 Ave neighs/atom = 78.127500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91107333246, Press = -0.248301348841616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13083.547 -13083.547 -13259.282 -13259.282 339.97153 339.97153 67513.617 67513.617 252.28483 252.28483 83000 -13087.394 -13087.394 -13258.822 -13258.822 331.63894 331.63894 67570.386 67570.386 -420.65022 -420.65022 Loop time of 72.616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.171 hours/ns, 13.771 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.398 | 72.398 | 72.398 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037537 | 0.037537 | 0.037537 | 0.0 | 0.05 Output | 5.8e-05 | 5.8e-05 | 5.8e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.22 Other | | 0.01864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312522.0 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.130500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916093819199, Press = 0.122943715706432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13087.394 -13087.394 -13258.822 -13258.822 331.63894 331.63894 67570.386 67570.386 -420.65022 -420.65022 84000 -13090.131 -13090.131 -13261.677 -13261.677 331.86876 331.86876 67476.187 67476.187 442.33014 442.33014 Loop time of 72.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.253 hours/ns, 13.716 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.692 | 72.692 | 72.692 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037793 | 0.037793 | 0.037793 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.22 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312488.0 ave 312488 max 312488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312488 Ave neighs/atom = 78.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918110449499, Press = -0.156321413012511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13090.131 -13090.131 -13261.677 -13261.677 331.86876 331.86876 67476.187 67476.187 442.33014 442.33014 85000 -13089.134 -13089.134 -13260.695 -13260.695 331.8967 331.8967 67614.078 67614.078 -1027.045 -1027.045 Loop time of 70.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.715 hours/ns, 14.089 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.76 | 70.76 | 70.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15989 | 0.15989 | 0.15989 | 0.0 | 0.23 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312588.0 ave 312588 max 312588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312588 Ave neighs/atom = 78.147000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923564947949, Press = 0.119492653981834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13089.134 -13089.134 -13260.695 -13260.695 331.8967 331.8967 67614.078 67614.078 -1027.045 -1027.045 86000 -13084.329 -13084.329 -13260.211 -13260.211 340.25724 340.25724 67378.981 67378.981 1724.0592 1724.0592 Loop time of 69.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.374 hours/ns, 14.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.531 | 69.531 | 69.531 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036637 | 0.036637 | 0.036637 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15914 | 0.15914 | 0.15914 | 0.0 | 0.23 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312428.0 ave 312428 max 312428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312428 Ave neighs/atom = 78.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 67531.5921845121 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0