# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650807976723*${_u_distance} variable latticeconst_converted equal 4.044650807976723*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465080797672 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_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 66167.2521387954 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2521387954*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2521387954 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 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 66167.252 66167.252 2779.9187 2779.9187 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5072 -1536.5072 Loop time of 234.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.264 hours/ns, 4.256 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.53 | 234.53 | 234.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038167 | 0.038167 | 0.038167 | 0.0 | 0.02 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.36274 | 0.36274 | 0.36274 | 0.0 | 0.15 Other | | 0.01993 | | | 0.01 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5072 -1536.5072 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27821 332.27821 67471.612 67471.612 217.77062 217.77062 Loop time of 273.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 76.021 hours/ns, 3.654 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.06 | 273.06 | 273.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.04 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.43337 | 0.43337 | 0.43337 | 0.0 | 0.16 Other | | 0.06859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997.00 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538474.0 ave 538474 max 538474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538474 Ave neighs/atom = 134.61850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27821 332.27821 67471.612 67471.612 217.77062 217.77062 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.5324 226.5324 Loop time of 270.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.150 hours/ns, 3.696 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.16 | 270.16 | 270.16 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039768 | 0.039768 | 0.039768 | 0.0 | 0.01 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.31741 | 0.31741 | 0.31741 | 0.0 | 0.12 Other | | 0.01858 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043.00 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538952.0 ave 538952 max 538952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538952 Ave neighs/atom = 134.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.5324 226.5324 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.93541 328.93541 67536.578 67536.578 -235.0801 -235.0801 Loop time of 273.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 76.026 hours/ns, 3.654 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.29 | 273.29 | 273.29 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.04 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.25364 | 0.25364 | 0.25364 | 0.0 | 0.09 Other | | 0.03842 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5977.00 ave 5977 max 5977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538780.0 ave 538780 max 538780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538780 Ave neighs/atom = 134.69500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.93541 328.93541 67536.578 67536.578 -235.0801 -235.0801 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61235 336.61235 67526.099 67526.099 52.386837 52.386837 Loop time of 269.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.994 hours/ns, 3.704 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.49 | 269.49 | 269.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041715 | 0.041715 | 0.041715 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.40949 | 0.40949 | 0.40949 | 0.0 | 0.15 Other | | 0.03853 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052.00 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538842.0 ave 538842 max 538842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538842 Ave neighs/atom = 134.71050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.060472941321, Press = -157.456928604177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61235 336.61235 67526.099 67526.099 52.386837 52.386837 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42212 334.42212 67568.171 67568.171 -435.75873 -435.75873 Loop time of 261.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.571 hours/ns, 3.828 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.85 | 260.85 | 260.85 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039191 | 0.039191 | 0.039191 | 0.0 | 0.02 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.32964 | 0.32964 | 0.32964 | 0.0 | 0.13 Other | | 0.03856 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997.00 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538916.0 ave 538916 max 538916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538916 Ave neighs/atom = 134.72900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.721317510887, Press = 15.0149502910349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42212 334.42212 67568.171 67568.171 -435.75873 -435.75873 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25964 332.25964 67444.71 67444.71 906.03167 906.03167 Loop time of 260.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.267 hours/ns, 3.844 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.69 | 259.69 | 259.69 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.32762 | 0.32762 | 0.32762 | 0.0 | 0.13 Other | | 0.01846 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053.00 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538800.0 ave 538800 max 538800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538800 Ave neighs/atom = 134.70000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.20755226759, Press = -19.9538937355017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25964 332.25964 67444.71 67444.71 906.03167 906.03167 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.77 67668.77 -1396.384 -1396.384 Loop time of 255.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.043 hours/ns, 3.910 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.28 | 255.28 | 255.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14479 | 0.14479 | 0.14479 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.31234 | 0.31234 | 0.31234 | 0.0 | 0.12 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538970.0 ave 538970 max 538970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538970 Ave neighs/atom = 134.74250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.928826588948, Press = 6.32043836956705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.77 67668.77 -1396.384 -1396.384 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.2626 328.2626 67431.108 67431.108 935.11521 935.11521 Loop time of 253.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.289 hours/ns, 3.952 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.64 | 252.64 | 252.64 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059202 | 0.059202 | 0.059202 | 0.0 | 0.02 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.32281 | 0.32281 | 0.32281 | 0.0 | 0.13 Other | | 0.01844 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043.00 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538556.0 ave 538556 max 538556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538556 Ave neighs/atom = 134.63900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.689062368132, Press = -1.15741505299476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.2626 328.2626 67431.108 67431.108 935.11521 935.11521 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.0183 334.0183 67587.696 67587.696 -748.5011 -748.5011 Loop time of 233.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.370 ns/day, 64.848 hours/ns, 4.284 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233 | 233 | 233 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099073 | 0.099073 | 0.099073 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.31653 | 0.31653 | 0.31653 | 0.0 | 0.14 Other | | 0.03858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013.00 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539246.0 ave 539246 max 539246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539246 Ave neighs/atom = 134.81150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.381908870539, Press = -1.19314088309249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.0183 334.0183 67587.696 67587.696 -748.5011 -748.5011 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52881 330.52881 67498.625 67498.625 393.51278 393.51278 Loop time of 206.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.373 hours/ns, 4.842 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.22 | 206.22 | 206.22 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058655 | 0.058655 | 0.058655 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.22025 | 0.22025 | 0.22025 | 0.0 | 0.11 Other | | 0.03839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042.00 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538804.0 ave 538804 max 538804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538804 Ave neighs/atom = 134.70100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.542156070646, Press = 0.595341790268715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52881 330.52881 67498.625 67498.625 393.51278 393.51278 12000 -13090.591 -13090.591 -13260.642 -13260.642 328.9751 328.9751 67566.93 67566.93 -490.39067 -490.39067 Loop time of 178.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.643 hours/ns, 5.596 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.42 | 178.42 | 178.42 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038748 | 0.038748 | 0.038748 | 0.0 | 0.02 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22064 | 0.22064 | 0.22064 | 0.0 | 0.12 Other | | 0.03827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989.00 ave 5989 max 5989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538820.0 ave 538820 max 538820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538820 Ave neighs/atom = 134.70500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.287008673019, Press = -1.18109629321053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13090.591 -13090.591 -13260.642 -13260.642 328.9751 328.9751 67566.93 67566.93 -490.39067 -490.39067 13000 -13081.773 -13081.773 -13258.592 -13258.592 342.06933 342.06933 67463.058 67463.058 912.46508 912.46508 Loop time of 177.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.204 hours/ns, 5.645 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.79 | 176.79 | 176.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05908 | 0.05908 | 0.05908 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.23167 | 0.23167 | 0.23167 | 0.0 | 0.13 Other | | 0.05837 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6002.00 ave 6002 max 6002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538742.0 ave 538742 max 538742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538742 Ave neighs/atom = 134.68550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.376008871348, Press = 3.33053448386147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13081.773 -13081.773 -13258.592 -13258.592 342.06933 342.06933 67463.058 67463.058 912.46508 912.46508 14000 -13086.162 -13086.162 -13259.017 -13259.017 334.4009 334.4009 67609.289 67609.289 -827.88209 -827.88209 Loop time of 167.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.649 hours/ns, 5.955 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.66 | 167.66 | 167.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038708 | 0.038708 | 0.038708 | 0.0 | 0.02 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22382 | 0.22382 | 0.22382 | 0.0 | 0.13 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033.00 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539034.0 ave 539034 max 539034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539034 Ave neighs/atom = 134.75850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.480547329783, Press = -5.38873803349394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.162 -13086.162 -13259.017 -13259.017 334.4009 334.4009 67609.289 67609.289 -827.88209 -827.88209 15000 -13087.976 -13087.976 -13257.494 -13257.494 327.94509 327.94509 67532.607 67532.607 31.396848 31.396848 Loop time of 163.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.530 ns/day, 45.324 hours/ns, 6.129 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.9 | 162.9 | 162.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.02 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.20581 | 0.20581 | 0.20581 | 0.0 | 0.13 Other | | 0.01837 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001.00 ave 6001 max 6001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538738.0 ave 538738 max 538738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538738 Ave neighs/atom = 134.68450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.692044708719, Press = 2.7098040893962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13087.976 -13087.976 -13257.494 -13257.494 327.94509 327.94509 67532.607 67532.607 31.396848 31.396848 16000 -13092.077 -13092.077 -13262.36 -13262.36 329.42352 329.42352 67459.698 67459.698 593.19748 593.19748 Loop time of 161.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.534 ns/day, 44.924 hours/ns, 6.183 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.43 | 161.43 | 161.43 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058569 | 0.058569 | 0.058569 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.22184 | 0.22184 | 0.22184 | 0.0 | 0.14 Other | | 0.01861 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6029.00 ave 6029 max 6029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538902.0 ave 538902 max 538902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538902 Ave neighs/atom = 134.72550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.604910715873, Press = -1.11204115417689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13092.077 -13092.077 -13262.36 -13262.36 329.42352 329.42352 67459.698 67459.698 593.19748 593.19748 17000 -13085.163 -13085.163 -13256.573 -13256.573 331.6038 331.6038 67583.139 67583.139 -351.45611 -351.45611 Loop time of 168.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.704 hours/ns, 5.948 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.88 | 167.88 | 167.88 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038944 | 0.038944 | 0.038944 | 0.0 | 0.02 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20187 | 0.20187 | 0.20187 | 0.0 | 0.12 Other | | 0.01841 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008.00 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538940.0 ave 538940 max 538940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538940 Ave neighs/atom = 134.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.567697163521, Press = -0.185225890490536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13085.163 -13085.163 -13256.573 -13256.573 331.6038 331.6038 67583.139 67583.139 -351.45611 -351.45611 18000 -13089.518 -13089.518 -13260.738 -13260.738 331.23606 331.23606 67435.761 67435.761 1029.0778 1029.0778 Loop time of 164.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.738 hours/ns, 6.073 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.36 | 164.36 | 164.36 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078752 | 0.078752 | 0.078752 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.20051 | 0.20051 | 0.20051 | 0.0 | 0.12 Other | | 0.01962 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538790.0 ave 538790 max 538790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538790 Ave neighs/atom = 134.69750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.456798358123, Press = 0.286737015386389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13089.518 -13089.518 -13260.738 -13260.738 331.23606 331.23606 67435.761 67435.761 1029.0778 1029.0778 19000 -13085.205 -13085.205 -13258.327 -13258.327 334.91733 334.91733 67676.124 67676.124 -1516.8101 -1516.8101 Loop time of 164.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.526 ns/day, 45.586 hours/ns, 6.093 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.81 | 163.81 | 163.81 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042115 | 0.042115 | 0.042115 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.22053 | 0.22053 | 0.22053 | 0.0 | 0.13 Other | | 0.03832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539080.0 ave 539080 max 539080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539080 Ave neighs/atom = 134.77000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.393089998505, Press = -2.15738704801195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13085.205 -13085.205 -13258.327 -13258.327 334.91733 334.91733 67676.124 67676.124 -1516.8101 -1516.8101 20000 -13089.803 -13089.803 -13259.805 -13259.805 328.88104 328.88104 67443.385 67443.385 933.42452 933.42452 Loop time of 163.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.377 hours/ns, 6.122 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.02 | 163.02 | 163.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.02 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.28069 | 0.28069 | 0.28069 | 0.0 | 0.17 Other | | 0.01826 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6005.00 ave 6005 max 6005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538406.0 ave 538406 max 538406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538406 Ave neighs/atom = 134.60150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.319532226524, Press = 2.16755052866745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13089.803 -13089.803 -13259.805 -13259.805 328.88104 328.88104 67443.385 67443.385 933.42452 933.42452 21000 -13090.22 -13090.22 -13261.267 -13261.267 330.90303 330.90303 67534.643 67534.643 -204.35778 -204.35778 Loop time of 161.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.534 ns/day, 44.936 hours/ns, 6.182 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.52 | 161.52 | 161.52 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039488 | 0.039488 | 0.039488 | 0.0 | 0.02 Output | 0.0003005 | 0.0003005 | 0.0003005 | 0.0 | 0.00 Modify | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.11 Other | | 0.02637 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5996.00 ave 5996 max 5996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539134.0 ave 539134 max 539134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539134 Ave neighs/atom = 134.78350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.358218802799, Press = -1.69228739087624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13090.22 -13090.22 -13261.267 -13261.267 330.90303 330.90303 67534.643 67534.643 -204.35778 -204.35778 22000 -13083.041 -13083.041 -13254.747 -13254.747 332.17547 332.17547 67545.859 67545.859 107.11768 107.11768 Loop time of 168.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.797 hours/ns, 5.936 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.19 | 168.19 | 168.19 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039641 | 0.039641 | 0.039641 | 0.0 | 0.02 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20226 | 0.20226 | 0.20226 | 0.0 | 0.12 Other | | 0.03814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089.00 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538854.0 ave 538854 max 538854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538854 Ave neighs/atom = 134.71350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.498363662064, Press = 0.257248845170996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13083.041 -13083.041 -13254.747 -13254.747 332.17547 332.17547 67545.859 67545.859 107.11768 107.11768 23000 -13087.198 -13087.198 -13260.361 -13260.361 334.99618 334.99618 67514.891 67514.891 124.53328 124.53328 Loop time of 162.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.013 hours/ns, 6.171 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.82 | 161.82 | 161.82 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 0.02 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.10 Other | | 0.01856 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024.00 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538924.0 ave 538924 max 538924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538924 Ave neighs/atom = 134.73100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.596311817151, Press = -0.828242087696195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13087.198 -13087.198 -13260.361 -13260.361 334.99618 334.99618 67514.891 67514.891 124.53328 124.53328 24000 -13087.686 -13087.686 -13259.587 -13259.587 332.55292 332.55292 67576.919 67576.919 -475.85692 -475.85692 Loop time of 165.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.523 ns/day, 45.882 hours/ns, 6.054 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.86 | 164.86 | 164.86 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038277 | 0.038277 | 0.038277 | 0.0 | 0.02 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.26024 | 0.26024 | 0.26024 | 0.0 | 0.16 Other | | 0.01836 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6005.00 ave 6005 max 6005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538846.0 ave 538846 max 538846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538846 Ave neighs/atom = 134.71150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.723637045697, Press = 0.803901488945045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13087.686 -13087.686 -13259.587 -13259.587 332.55292 332.55292 67576.919 67576.919 -475.85692 -475.85692 25000 -13084.607 -13084.607 -13257.602 -13257.602 334.67182 334.67182 67454.676 67454.676 1022.7768 1022.7768 Loop time of 154.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.954 hours/ns, 6.467 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.33 | 154.33 | 154.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22558 | 0.22558 | 0.22558 | 0.0 | 0.15 Other | | 0.01845 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020.00 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538790.0 ave 538790 max 538790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538790 Ave neighs/atom = 134.69750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.71004351722, Press = -1.15205562354788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13084.607 -13084.607 -13257.602 -13257.602 334.67182 334.67182 67454.676 67454.676 1022.7768 1022.7768 26000 -13086.81 -13086.81 -13257.386 -13257.386 329.99027 329.99027 67654.808 67654.808 -1205.9082 -1205.9082 Loop time of 150.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.832 hours/ns, 6.640 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.34 | 150.34 | 150.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038861 | 0.038861 | 0.038861 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20455 | 0.20455 | 0.20455 | 0.0 | 0.14 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028.00 ave 6028 max 6028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539118.0 ave 539118 max 539118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539118 Ave neighs/atom = 134.77950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.737475771605, Press = -0.322130881462477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13086.81 -13086.81 -13257.386 -13257.386 329.99027 329.99027 67654.808 67654.808 -1205.9082 -1205.9082 27000 -13087.413 -13087.413 -13260.874 -13260.874 335.57151 335.57151 67421.722 67421.722 1158.8079 1158.8079 Loop time of 153.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.563 ns/day, 42.652 hours/ns, 6.513 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.26 | 153.26 | 153.26 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078775 | 0.078775 | 0.078775 | 0.0 | 0.05 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.18734 | 0.18734 | 0.18734 | 0.0 | 0.12 Other | | 0.01849 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006.00 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538654.0 ave 538654 max 538654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538654 Ave neighs/atom = 134.66350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.658980496978, Press = 0.124896740799596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13087.413 -13087.413 -13260.874 -13260.874 335.57151 335.57151 67421.722 67421.722 1158.8079 1158.8079 28000 -13087.064 -13087.064 -13259.602 -13259.602 333.7851 333.7851 67578.565 67578.565 -567.7995 -567.7995 Loop time of 152.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.341 hours/ns, 6.561 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.19 | 152.19 | 152.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038748 | 0.038748 | 0.038748 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.12 Other | | 0.01891 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016.00 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539122.0 ave 539122 max 539122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539122 Ave neighs/atom = 134.78050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69605368591, Press = -0.398988478920516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13087.064 -13087.064 -13259.602 -13259.602 333.7851 333.7851 67578.565 67578.565 -567.7995 -567.7995 29000 -13093.217 -13093.217 -13263.232 -13263.232 328.90629 328.90629 67485.497 67485.497 180.32387 180.32387 Loop time of 151.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.152 hours/ns, 6.590 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.49 | 151.49 | 151.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059093 | 0.059093 | 0.059093 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.18135 | 0.18135 | 0.18135 | 0.0 | 0.12 Other | | 0.01835 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066.00 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538792.0 ave 538792 max 538792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538792 Ave neighs/atom = 134.69800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.623467424995, Press = 0.303897651763751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13093.217 -13093.217 -13263.232 -13263.232 328.90629 328.90629 67485.497 67485.497 180.32387 180.32387 30000 -13089.722 -13089.722 -13258.669 -13258.669 326.83815 326.83815 67515.641 67515.641 178.72883 178.72883 Loop time of 154.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.839 hours/ns, 6.484 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.94 | 153.94 | 153.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058819 | 0.058819 | 0.058819 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.13 Other | | 0.01825 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006.00 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539132.0 ave 539132 max 539132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539132 Ave neighs/atom = 134.78300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.651310260318, Press = -0.539692824352363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13089.722 -13089.722 -13258.669 -13258.669 326.83815 326.83815 67515.641 67515.641 178.72883 178.72883 31000 -13084.889 -13084.889 -13257.018 -13257.018 332.99433 332.99433 67547.792 67547.792 -21.952711 -21.952711 Loop time of 154.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.853 hours/ns, 6.482 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.03 | 154.03 | 154.03 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039741 | 0.039741 | 0.039741 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 0.12 Other | | 0.01852 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055.00 ave 6055 max 6055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538972.0 ave 538972 max 538972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538972 Ave neighs/atom = 134.74300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609901812909, Press = 0.249337156889593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13084.889 -13084.889 -13257.018 -13257.018 332.99433 332.99433 67547.792 67547.792 -21.952711 -21.952711 32000 -13085.731 -13085.731 -13259.266 -13259.266 335.71451 335.71451 67533.562 67533.562 22.16512 22.16512 Loop time of 131.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.446 hours/ns, 7.622 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.97 | 130.97 | 130.97 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17939 | 0.17939 | 0.17939 | 0.0 | 0.14 Other | | 0.01862 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016.00 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538952.0 ave 538952 max 538952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538952 Ave neighs/atom = 134.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.564170184156, Press = -0.542946780661001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13085.731 -13085.731 -13259.266 -13259.266 335.71451 335.71451 67533.562 67533.562 22.16512 22.16512 33000 -13092.807 -13092.807 -13261.19 -13261.19 325.74737 325.74737 67508.129 67508.129 102.78449 102.78449 Loop time of 128.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.656 hours/ns, 7.790 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.14 | 128.14 | 128.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.13 Other | | 0.0181 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061.00 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538848.0 ave 538848 max 538848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538848 Ave neighs/atom = 134.71200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.543638963656, Press = -0.316654775407877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13092.807 -13092.807 -13261.19 -13261.19 325.74737 325.74737 67508.129 67508.129 102.78449 102.78449 34000 -13084.27 -13084.27 -13257.636 -13257.636 335.38839 335.38839 67540.59 67540.59 116.54093 116.54093 Loop time of 128.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.696 hours/ns, 7.782 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.29 | 128.29 | 128.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038411 | 0.038411 | 0.038411 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.12 Other | | 0.01831 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6002.00 ave 6002 max 6002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538986.0 ave 538986 max 538986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538986 Ave neighs/atom = 134.74650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.509059558771, Press = -0.250124126761365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13084.27 -13084.27 -13257.636 -13257.636 335.38839 335.38839 67540.59 67540.59 116.54093 116.54093 35000 -13092.23 -13092.23 -13262.987 -13262.987 330.34136 330.34136 67540.807 67540.807 -333.5749 -333.5749 Loop time of 129.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.887 hours/ns, 7.740 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.97 | 128.97 | 128.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039482 | 0.039482 | 0.039482 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.13 Other | | 0.01829 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999.00 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538752.0 ave 538752 max 538752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538752 Ave neighs/atom = 134.68800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.463254839139, Press = 0.218043481821541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13092.23 -13092.23 -13262.987 -13262.987 330.34136 330.34136 67540.807 67540.807 -333.5749 -333.5749 36000 -13082.688 -13082.688 -13257.901 -13257.901 338.96219 338.96219 67511.948 67511.948 405.81936 405.81936 Loop time of 128.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.97 | 127.97 | 127.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.12 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6005.00 ave 6005 max 6005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538968.0 ave 538968 max 538968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538968 Ave neighs/atom = 134.74200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.4767858164, Press = -0.301960006661693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13082.688 -13082.688 -13257.901 -13257.901 338.96219 338.96219 67511.948 67511.948 405.81936 405.81936 37000 -13086.857 -13086.857 -13258.301 -13258.301 331.66995 331.66995 67606.993 67606.993 -797.3211 -797.3211 Loop time of 128.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.776 hours/ns, 7.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.58 | 128.58 | 128.58 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.12 Other | | 0.01826 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047.00 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538892.0 ave 538892 max 538892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538892 Ave neighs/atom = 134.72300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.501369429738, Press = -0.510421380375046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13086.857 -13086.857 -13258.301 -13258.301 331.66995 331.66995 67606.993 67606.993 -797.3211 -797.3211 38000 -13086.961 -13086.961 -13263.394 -13263.394 341.32171 341.32171 67440.123 67440.123 769.85981 769.85981 Loop time of 129.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.916 hours/ns, 7.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.08 | 129.08 | 129.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03862 | 0.03862 | 0.03862 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.13 Other | | 0.0185 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053.00 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538674.0 ave 538674 max 538674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538674 Ave neighs/atom = 134.66850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.52667503481, Press = 0.418899611697192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.961 -13086.961 -13263.394 -13263.394 341.32171 341.32171 67440.123 67440.123 769.85981 769.85981 39000 -13083.031 -13083.031 -13258.227 -13258.227 338.92913 338.92913 67626.221 67626.221 -936.38547 -936.38547 Loop time of 128.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.822 hours/ns, 7.754 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.74 | 128.74 | 128.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038614 | 0.038614 | 0.038614 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.12 Other | | 0.01838 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539044.0 ave 539044 max 539044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539044 Ave neighs/atom = 134.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.588881279777, Press = -1.24072347040332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13083.031 -13083.031 -13258.227 -13258.227 338.92913 338.92913 67626.221 67626.221 -936.38547 -936.38547 40000 -13086.693 -13086.693 -13257.54 -13257.54 330.51473 330.51473 67510.354 67510.354 381.00514 381.00514 Loop time of 130.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.126 hours/ns, 7.689 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.83 | 129.83 | 129.83 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.12 Other | | 0.01839 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013.00 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538628.0 ave 538628 max 538628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538628 Ave neighs/atom = 134.65700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.682042917112, Press = 0.804008875476416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13086.693 -13086.693 -13257.54 -13257.54 330.51473 330.51473 67510.354 67510.354 381.00514 381.00514 41000 -13085.248 -13085.248 -13257.596 -13257.596 333.41971 333.41971 67533.391 67533.391 94.156024 94.156024 Loop time of 129.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.859 hours/ns, 7.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.88 | 128.88 | 128.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.12 Other | | 0.01828 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6018.00 ave 6018 max 6018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538944.0 ave 538944 max 538944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538944 Ave neighs/atom = 134.73600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.699714332548, Press = -0.631897478797636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13085.248 -13085.248 -13257.596 -13257.596 333.41971 333.41971 67533.391 67533.391 94.156024 94.156024 42000 -13088.935 -13088.935 -13260.756 -13260.756 332.39862 332.39862 67537.621 67537.621 -238.36349 -238.36349 Loop time of 128.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.606 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.97 | 127.97 | 127.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038262 | 0.038262 | 0.038262 | 0.0 | 0.03 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.12 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538952.0 ave 538952 max 538952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538952 Ave neighs/atom = 134.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716130523371, Press = -0.253724427751685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13088.935 -13088.935 -13260.756 -13260.756 332.39862 332.39862 67537.621 67537.621 -238.36349 -238.36349 43000 -13090.904 -13090.904 -13265.128 -13265.128 337.04766 337.04766 67492.687 67492.687 110.43684 110.43684 Loop time of 123.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.276 hours/ns, 8.104 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.18 | 123.18 | 123.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037132 | 0.037132 | 0.037132 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 0.13 Other | | 0.01799 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011.00 ave 6011 max 6011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538766.0 ave 538766 max 538766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538766 Ave neighs/atom = 134.69150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722506694371, Press = -0.26347016166785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13090.904 -13090.904 -13265.128 -13265.128 337.04766 337.04766 67492.687 67492.687 110.43684 110.43684 44000 -13085.218 -13085.218 -13259.041 -13259.041 336.27269 336.27269 67565.893 67565.893 -411.0473 -411.0473 Loop time of 123.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.312 hours/ns, 8.096 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.31 | 123.31 | 123.31 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037128 | 0.037128 | 0.037128 | 0.0 | 0.03 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.13 Other | | 0.01782 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032.00 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539012.0 ave 539012 max 539012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539012 Ave neighs/atom = 134.75300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.742715785225, Press = -0.949168073084892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13085.218 -13085.218 -13259.041 -13259.041 336.27269 336.27269 67565.893 67565.893 -411.0473 -411.0473 45000 -13088.674 -13088.674 -13259.564 -13259.564 330.59823 330.59823 67502.834 67502.834 203.9792 203.9792 Loop time of 123.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.374 hours/ns, 8.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.54 | 123.54 | 123.54 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037258 | 0.037258 | 0.037258 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.13 Other | | 0.01779 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011.00 ave 6011 max 6011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538918.0 ave 538918 max 538918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538918 Ave neighs/atom = 134.72950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.759885166055, Press = 0.929675330670527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13088.674 -13088.674 -13259.564 -13259.564 330.59823 330.59823 67502.834 67502.834 203.9792 203.9792 46000 -13086.001 -13086.001 -13258.058 -13258.058 332.85539 332.85539 67529.46 67529.46 84.189842 84.189842 Loop time of 123.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.280 hours/ns, 8.103 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.2 | 123.2 | 123.2 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037806 | 0.037806 | 0.037806 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15662 | 0.15662 | 0.15662 | 0.0 | 0.13 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084.00 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538870.0 ave 538870 max 538870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538870 Ave neighs/atom = 134.71750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.759908484693, Press = -1.25896249382205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13086.001 -13086.001 -13258.058 -13258.058 332.85539 332.85539 67529.46 67529.46 84.189842 84.189842 47000 -13086.287 -13086.287 -13259.1 -13259.1 334.31966 334.31966 67588.837 67588.837 -625.05645 -625.05645 Loop time of 123.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.267 hours/ns, 8.106 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.15 | 123.15 | 123.15 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037532 | 0.037532 | 0.037532 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.13 Other | | 0.01774 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020.00 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538744.0 ave 538744 max 538744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538744 Ave neighs/atom = 134.68600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757939417291, Press = 0.508068644825228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13086.287 -13086.287 -13259.1 -13259.1 334.31966 334.31966 67588.837 67588.837 -625.05645 -625.05645 48000 -13086.791 -13086.791 -13257.822 -13257.822 330.871 330.871 67497.364 67497.364 540.56513 540.56513 Loop time of 123.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.408 hours/ns, 8.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.66 | 123.66 | 123.66 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036971 | 0.036971 | 0.036971 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.13 Other | | 0.01774 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995.00 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538786.0 ave 538786 max 538786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538786 Ave neighs/atom = 134.69650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.749394748785, Press = -0.623775634921081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13086.791 -13086.791 -13257.822 -13257.822 330.871 330.871 67497.364 67497.364 540.56513 540.56513 49000 -13087.293 -13087.293 -13260.179 -13260.179 334.45984 334.45984 67545.361 67545.361 -204.71915 -204.71915 Loop time of 122.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.042 hours/ns, 8.160 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.34 | 122.34 | 122.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036658 | 0.036658 | 0.036658 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.13 Other | | 0.01755 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013.00 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538886.0 ave 538886 max 538886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538886 Ave neighs/atom = 134.72150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.754338332665, Press = -0.233493571343763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13087.293 -13087.293 -13260.179 -13260.179 334.45984 334.45984 67545.361 67545.361 -204.71915 -204.71915 50000 -13091.192 -13091.192 -13261.94 -13261.94 330.32432 330.32432 67487.127 67487.127 241.26644 241.26644 Loop time of 145.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.283 hours/ns, 6.896 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.78 | 144.78 | 144.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037834 | 0.037834 | 0.037834 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.17881 | 0.17881 | 0.17881 | 0.0 | 0.12 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5994.00 ave 5994 max 5994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538864.0 ave 538864 max 538864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538864 Ave neighs/atom = 134.71600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751422452011, Press = -0.0931592299368253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13091.192 -13091.192 -13261.94 -13261.94 330.32432 330.32432 67487.127 67487.127 241.26644 241.26644 51000 -13091.756 -13091.756 -13262.483 -13262.483 330.28295 330.28295 67535.275 67535.275 -361.12233 -361.12233 Loop time of 164.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.571 hours/ns, 6.096 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.73 | 163.73 | 163.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24382 | 0.24382 | 0.24382 | 0.0 | 0.15 Other | | 0.01863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6048.00 ave 6048 max 6048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539054.0 ave 539054 max 539054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539054 Ave neighs/atom = 134.76350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.752418060073, Press = -0.245507751406696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13091.756 -13091.756 -13262.483 -13262.483 330.28295 330.28295 67535.275 67535.275 -361.12233 -361.12233 52000 -13082.636 -13082.636 -13256.552 -13256.552 336.45332 336.45332 67482.414 67482.414 844.94781 844.94781 Loop time of 167.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.657 hours/ns, 5.954 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.7 | 167.7 | 167.7 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 0.02 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18535 | 0.18535 | 0.18535 | 0.0 | 0.11 Other | | 0.03861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5991.00 ave 5991 max 5991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538830.0 ave 538830 max 538830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538830 Ave neighs/atom = 134.70750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.76903798925, Press = 0.34120424176184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13082.636 -13082.636 -13256.552 -13256.552 336.45332 336.45332 67482.414 67482.414 844.94781 844.94781 53000 -13091.723 -13091.723 -13261.652 -13261.652 328.73953 328.73953 67596.544 67596.544 -888.57768 -888.57768 Loop time of 162.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.108 hours/ns, 6.158 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.13 | 162.13 | 162.13 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18124 | 0.18124 | 0.18124 | 0.0 | 0.11 Other | | 0.03858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026.00 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539084.0 ave 539084 max 539084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539084 Ave neighs/atom = 134.77100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.768967977502, Press = -1.29011565225512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13091.723 -13091.723 -13261.652 -13261.652 328.73953 328.73953 67596.544 67596.544 -888.57768 -888.57768 54000 -13083.667 -13083.667 -13261.271 -13261.271 343.58557 343.58557 67519.246 67519.246 65.405051 65.405051 Loop time of 166.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.519 ns/day, 46.246 hours/ns, 6.007 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.14 | 166.14 | 166.14 | 0.0 | 99.80 Neigh | 0.014078 | 0.014078 | 0.014078 | 0.0 | 0.01 Comm | 0.080351 | 0.080351 | 0.080351 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.2282 | 0.2282 | 0.2282 | 0.0 | 0.14 Other | | 0.01841 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054.00 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539322.0 ave 539322 max 539322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539322 Ave neighs/atom = 134.83050 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751751294215, Press = 0.549268934994849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13083.667 -13083.667 -13261.271 -13261.271 343.58557 343.58557 67519.246 67519.246 65.405051 65.405051 55000 -13086.853 -13086.853 -13258.822 -13258.822 332.68442 332.68442 67527.117 67527.117 113.95721 113.95721 Loop time of 150.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.778 hours/ns, 6.649 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.14 | 150.14 | 150.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039401 | 0.039401 | 0.039401 | 0.0 | 0.03 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.183 | 0.183 | 0.183 | 0.0 | 0.12 Other | | 0.03877 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022.00 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538940.0 ave 538940 max 538940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538940 Ave neighs/atom = 134.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.763715012389, Press = -0.660608721069036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13086.853 -13086.853 -13258.822 -13258.822 332.68442 332.68442 67527.117 67527.117 113.95721 113.95721 56000 -13082.786 -13082.786 -13254.208 -13254.208 331.62835 331.62835 67577.337 67577.337 -181.11042 -181.11042 Loop time of 139.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.876 hours/ns, 7.145 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.71 | 139.71 | 139.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.13 Other | | 0.01847 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066.00 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538916.0 ave 538916 max 538916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538916 Ave neighs/atom = 134.72900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.81993910863, Press = 0.0723684876214637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13082.786 -13082.786 -13254.208 -13254.208 331.62835 331.62835 67577.337 67577.337 -181.11042 -181.11042 57000 -13088.861 -13088.861 -13262.066 -13262.066 335.07641 335.07641 67452.849 67452.849 741.54582 741.54582 Loop time of 138.021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.339 hours/ns, 7.245 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.78 | 137.78 | 137.78 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.12 Other | | 0.01832 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6017.00 ave 6017 max 6017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538884.0 ave 538884 max 538884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538884 Ave neighs/atom = 134.72100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.837052702267, Press = -0.537894831708502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13088.861 -13088.861 -13262.066 -13262.066 335.07641 335.07641 67452.849 67452.849 741.54582 741.54582 58000 -13083.075 -13083.075 -13255.678 -13255.678 333.91197 333.91197 67723.906 67723.906 -1917.6882 -1917.6882 Loop time of 139.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.722 hours/ns, 7.174 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.18 | 139.18 | 139.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.12 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033.00 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539098.0 ave 539098 max 539098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539098 Ave neighs/atom = 134.77450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880088841502, Press = 0.0988794710904673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13083.075 -13083.075 -13255.678 -13255.678 333.91197 333.91197 67723.906 67723.906 -1917.6882 -1917.6882 59000 -13090.594 -13090.594 -13262.013 -13262.013 331.62225 331.62225 67423.674 67423.674 1023.5789 1023.5789 Loop time of 135.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.669 hours/ns, 7.374 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.39 | 135.39 | 135.39 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038784 | 0.038784 | 0.038784 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.12 Other | | 0.01857 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5991.00 ave 5991 max 5991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538368.0 ave 538368 max 538368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538368 Ave neighs/atom = 134.59200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878965726257, Press = -0.0535841893631082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13090.594 -13090.594 -13262.013 -13262.013 331.62225 331.62225 67423.674 67423.674 1023.5789 1023.5789 60000 -13085.99 -13085.99 -13258.751 -13258.751 334.21781 334.21781 67578.473 67578.473 -411.05026 -411.05026 Loop time of 129.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.915 hours/ns, 7.734 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.08 | 129.08 | 129.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038533 | 0.038533 | 0.038533 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.12 Other | | 0.0184 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030.00 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539182.0 ave 539182 max 539182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539182 Ave neighs/atom = 134.79550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877501412845, Press = -0.405177282729003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13085.99 -13085.99 -13258.751 -13258.751 334.21781 334.21781 67578.473 67578.473 -411.05026 -411.05026 61000 -13081.776 -13081.776 -13257.111 -13257.111 339.19794 339.19794 67541.247 67541.247 146.42701 146.42701 Loop time of 128.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.652 hours/ns, 7.791 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.13 | 128.13 | 128.13 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.03 Output | 7.4e-05 | 7.4e-05 | 7.4e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.12 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024.00 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538724.0 ave 538724 max 538724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538724 Ave neighs/atom = 134.68100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889481111009, Press = 0.223958200144199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13081.776 -13081.776 -13257.111 -13257.111 339.19794 339.19794 67541.247 67541.247 146.42701 146.42701 62000 -13088.468 -13088.468 -13262.906 -13262.906 337.46201 337.46201 67509.286 67509.286 58.474279 58.474279 Loop time of 120.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.414 hours/ns, 8.313 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.05 | 120.05 | 120.05 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066977 | 0.066977 | 0.066977 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.13 Other | | 0.01763 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6017.00 ave 6017 max 6017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538720.0 ave 538720 max 538720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538720 Ave neighs/atom = 134.68000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.921679822606, Press = -0.80970970390486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13088.468 -13088.468 -13262.906 -13262.906 337.46201 337.46201 67509.286 67509.286 58.474279 58.474279 63000 -13090.622 -13090.622 -13260.551 -13260.551 328.74013 328.74013 67643.247 67643.247 -1309.0885 -1309.0885 Loop time of 122.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.070 hours/ns, 8.153 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.44 | 122.44 | 122.44 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036858 | 0.036858 | 0.036858 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.13 Other | | 0.01773 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5979.00 ave 5979 max 5979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538804.0 ave 538804 max 538804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538804 Ave neighs/atom = 134.70100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935747611739, Press = 0.715077675939532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13090.622 -13090.622 -13260.551 -13260.551 328.74013 328.74013 67643.247 67643.247 -1309.0885 -1309.0885 64000 -13085.941 -13085.941 -13259.936 -13259.936 336.60448 336.60448 67425.133 67425.133 1248.0712 1248.0712 Loop time of 122.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.072 hours/ns, 8.153 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.45 | 122.45 | 122.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037014 | 0.037014 | 0.037014 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.13 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984.00 ave 5984 max 5984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538706.0 ave 538706 max 538706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538706 Ave neighs/atom = 134.67650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945960000704, Press = -0.29218275150224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13085.941 -13085.941 -13259.936 -13259.936 336.60448 336.60448 67425.133 67425.133 1248.0712 1248.0712 65000 -13086.832 -13086.832 -13258.21 -13258.21 331.54116 331.54116 67619.261 67619.261 -899.69496 -899.69496 Loop time of 123.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.373 hours/ns, 8.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.53 | 123.53 | 123.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037356 | 0.037356 | 0.037356 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.13 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6029.00 ave 6029 max 6029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539018.0 ave 539018 max 539018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539018 Ave neighs/atom = 134.75450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.949701341132, Press = -0.236727158426304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13086.832 -13086.832 -13258.21 -13258.21 331.54116 331.54116 67619.261 67619.261 -899.69496 -899.69496 66000 -13084.252 -13084.252 -13257.055 -13257.055 334.29843 334.29843 67491.032 67491.032 670.22046 670.22046 Loop time of 123.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.176 hours/ns, 8.128 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.82 | 122.82 | 122.82 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.13 Other | | 0.01786 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5986.00 ave 5986 max 5986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538564.0 ave 538564 max 538564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538564 Ave neighs/atom = 134.64100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67531.7503363382 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0