# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5672931745648393*${_u_distance} variable latticeconst_converted equal 3.5672931745648393*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56729317456484 Lattice spacing in x,y,z = 3.5672932 3.5672932 3.5672932 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.672932 35.672932 35.672932) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45395.8767928428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*1*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45395.8767928428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45395.8767928428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58619.9 -58619.9 -58943.682 -58943.682 313.15 313.15 45395.877 45395.877 7618.3125 7618.3125 1000 -58269.714 -58269.714 -58617.522 -58617.522 336.3879 336.3879 45660.436 45660.436 -2782.67 -2782.67 Loop time of 797.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.543 hours/ns, 1.254 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 796.77 | 796.77 | 796.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.02 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.55513 | 0.55513 | 0.55513 | 0.0 | 0.07 Other | | 0.1082 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58269.714 -58269.714 -58617.522 -58617.522 336.3879 336.3879 45660.436 45660.436 -2782.67 -2782.67 2000 -58301.89 -58301.89 -58628.631 -58628.631 316.01195 316.01195 45626.442 45626.442 -472.05393 -472.05393 Loop time of 992.419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.087 ns/day, 275.672 hours/ns, 1.008 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 991.58 | 991.58 | 991.58 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16366 | 0.16366 | 0.16366 | 0.0 | 0.02 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.60664 | 0.60664 | 0.60664 | 0.0 | 0.06 Other | | 0.07012 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191906 Ave neighs/atom = 273.98825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58301.89 -58301.89 -58628.631 -58628.631 316.01195 316.01195 45626.442 45626.442 -472.05393 -472.05393 3000 -58289.77 -58289.77 -58611.881 -58611.881 311.53399 311.53399 45611.818 45611.818 1593.9896 1593.9896 Loop time of 899.875 on 1 procs for 1000 steps with 8000 atoms Performance: 0.096 ns/day, 249.965 hours/ns, 1.111 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 899.01 | 899.01 | 899.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20221 | 0.20221 | 0.20221 | 0.0 | 0.02 Output | 5.77e-05 | 5.77e-05 | 5.77e-05 | 0.0 | 0.00 Modify | 0.56288 | 0.56288 | 0.56288 | 0.0 | 0.06 Other | | 0.105 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58289.77 -58289.77 -58611.881 -58611.881 311.53399 311.53399 45611.818 45611.818 1593.9896 1593.9896 4000 -58290.297 -58290.297 -58611.772 -58611.772 310.9182 310.9182 45643.921 45643.921 -1486.8678 -1486.8678 Loop time of 870.308 on 1 procs for 1000 steps with 8000 atoms Performance: 0.099 ns/day, 241.752 hours/ns, 1.149 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 869.63 | 869.63 | 869.63 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.01 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.50247 | 0.50247 | 0.50247 | 0.0 | 0.06 Other | | 0.05454 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58290.297 -58290.297 -58611.772 -58611.772 310.9182 310.9182 45643.921 45643.921 -1486.8678 -1486.8678 5000 -58297.66 -58297.66 -58623.477 -58623.477 315.11786 315.11786 45615.737 45615.737 747.91301 747.91301 Loop time of 787.006 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 218.613 hours/ns, 1.271 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 786.33 | 786.33 | 786.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.02 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.50184 | 0.50184 | 0.50184 | 0.0 | 0.06 Other | | 0.05481 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.000020321536, Press = 761.806326094253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58297.66 -58297.66 -58623.477 -58623.477 315.11786 315.11786 45615.737 45615.737 747.91301 747.91301 6000 -58286.197 -58286.197 -58613.73 -58613.73 316.77824 316.77824 45604.822 45604.822 2307.3057 2307.3057 Loop time of 764.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.113 ns/day, 212.426 hours/ns, 1.308 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 764.03 | 764.03 | 764.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.01 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.5324 | 0.5324 | 0.5324 | 0.0 | 0.07 Other | | 0.06473 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.806171868868, Press = -66.5223379314202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58286.197 -58286.197 -58613.73 -58613.73 316.77824 316.77824 45604.822 45604.822 2307.3057 2307.3057 7000 -58297.774 -58297.774 -58623.541 -58623.541 315.06945 315.06945 45666.116 45666.116 -4120.127 -4120.127 Loop time of 732.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.384 hours/ns, 1.366 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.52 | 731.52 | 731.52 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.02 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.462 | 0.462 | 0.462 | 0.0 | 0.06 Other | | 0.04789 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941779470177, Press = 16.4664364205377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58297.774 -58297.774 -58623.541 -58623.541 315.06945 315.06945 45666.116 45666.116 -4120.127 -4120.127 8000 -58289.435 -58289.435 -58617.777 -58617.777 317.56094 317.56094 45611.705 45611.705 1414.581 1414.581 Loop time of 695.083 on 1 procs for 1000 steps with 8000 atoms Performance: 0.124 ns/day, 193.079 hours/ns, 1.439 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 694.42 | 694.42 | 694.42 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14339 | 0.14339 | 0.14339 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.44656 | 0.44656 | 0.44656 | 0.0 | 0.06 Other | | 0.07462 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.109380941512, Press = 15.7552708476066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58289.435 -58289.435 -58617.777 -58617.777 317.56094 317.56094 45611.705 45611.705 1414.581 1414.581 9000 -58292.544 -58292.544 -58611.39 -58611.39 308.37543 308.37543 45627.867 45627.867 -50.938477 -50.938477 Loop time of 715.116 on 1 procs for 1000 steps with 8000 atoms Performance: 0.121 ns/day, 198.643 hours/ns, 1.398 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 714.52 | 714.52 | 714.52 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.01 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.45014 | 0.45014 | 0.45014 | 0.0 | 0.06 Other | | 0.04266 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.006356122019, Press = -3.21812025485445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58292.544 -58292.544 -58611.39 -58611.39 308.37543 308.37543 45627.867 45627.867 -50.938477 -50.938477 10000 -58297.15 -58297.15 -58618.424 -58618.424 310.72383 310.72383 45636.84 45636.84 -1167.0422 -1167.0422 Loop time of 695.411 on 1 procs for 1000 steps with 8000 atoms Performance: 0.124 ns/day, 193.170 hours/ns, 1.438 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 694.86 | 694.86 | 694.86 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.01 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.39078 | 0.39078 | 0.39078 | 0.0 | 0.06 Other | | 0.05471 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.101994073472, Press = 9.32979487585424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58297.15 -58297.15 -58618.424 -58618.424 310.72383 310.72383 45636.84 45636.84 -1167.0422 -1167.0422 11000 -58287.639 -58287.639 -58610.949 -58610.949 312.6935 312.6935 45599.049 45599.049 2832.8419 2832.8419 Loop time of 630.973 on 1 procs for 1000 steps with 8000 atoms Performance: 0.137 ns/day, 175.270 hours/ns, 1.585 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 630.51 | 630.51 | 630.51 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.02 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.30702 | 0.30702 | 0.30702 | 0.0 | 0.05 Other | | 0.03411 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.987463563865, Press = 4.27909462672612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58287.639 -58287.639 -58610.949 -58610.949 312.6935 312.6935 45599.049 45599.049 2832.8419 2832.8419 12000 -58297.497 -58297.497 -58618.286 -58618.286 310.2552 310.2552 45655.725 45655.725 -3011.8129 -3011.8129 Loop time of 607.762 on 1 procs for 1000 steps with 8000 atoms Performance: 0.142 ns/day, 168.823 hours/ns, 1.645 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.26 | 607.26 | 607.26 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.36545 | 0.36545 | 0.36545 | 0.0 | 0.06 Other | | 0.03524 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.978498213837, Press = -9.29968661532079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58297.497 -58297.497 -58618.286 -58618.286 310.2552 310.2552 45655.725 45655.725 -3011.8129 -3011.8129 13000 -58290.722 -58290.722 -58614.217 -58614.217 312.87192 312.87192 45630.85 45630.85 -352.33567 -352.33567 Loop time of 589.873 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 163.854 hours/ns, 1.695 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 589.39 | 589.39 | 589.39 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.02 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.34651 | 0.34651 | 0.34651 | 0.0 | 0.06 Other | | 0.03438 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881981890619, Press = 13.3525360514921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58290.722 -58290.722 -58614.217 -58614.217 312.87192 312.87192 45630.85 45630.85 -352.33567 -352.33567 14000 -58297.974 -58297.974 -58619.069 -58619.069 310.55173 310.55173 45613.28 45613.28 1060.8319 1060.8319 Loop time of 591.871 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.409 hours/ns, 1.690 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 591.38 | 591.38 | 591.38 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.35328 | 0.35328 | 0.35328 | 0.0 | 0.06 Other | | 0.03596 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797325820625, Press = 0.693300874963536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58297.974 -58297.974 -58619.069 -58619.069 310.55173 310.55173 45613.28 45613.28 1060.8319 1060.8319 15000 -58289.847 -58289.847 -58613.23 -58613.23 312.76349 312.76349 45640.625 45640.625 -1235.1736 -1235.1736 Loop time of 600.829 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.897 hours/ns, 1.664 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.31 | 600.31 | 600.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.02 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.38283 | 0.38283 | 0.38283 | 0.0 | 0.06 Other | | 0.03445 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.811672338609, Press = 1.15374645758086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58289.847 -58289.847 -58613.23 -58613.23 312.76349 312.76349 45640.625 45640.625 -1235.1736 -1235.1736 16000 -58294.38 -58294.38 -58613.79 -58613.79 308.922 308.922 45615.784 45615.784 1049.8242 1049.8242 Loop time of 600.696 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.860 hours/ns, 1.665 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.14 | 600.14 | 600.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 0.02 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.41598 | 0.41598 | 0.41598 | 0.0 | 0.07 Other | | 0.03446 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831919009198, Press = 5.46452112914923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58294.38 -58294.38 -58613.79 -58613.79 308.922 308.922 45615.784 45615.784 1049.8242 1049.8242 17000 -58285.612 -58285.612 -58607.871 -58607.871 311.67708 311.67708 45618.119 45618.119 1112.0852 1112.0852 Loop time of 604.916 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 168.032 hours/ns, 1.653 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.45 | 604.45 | 604.45 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08303 | 0.08303 | 0.08303 | 0.0 | 0.01 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.34955 | 0.34955 | 0.34955 | 0.0 | 0.06 Other | | 0.03427 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887974760382, Press = -4.95964401252569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58285.612 -58285.612 -58607.871 -58607.871 311.67708 311.67708 45618.119 45618.119 1112.0852 1112.0852 18000 -58293.74 -58293.74 -58617.46 -58617.46 313.09025 313.09025 45668.589 45668.589 -4099.3016 -4099.3016 Loop time of 616.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 171.160 hours/ns, 1.623 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.7 | 615.7 | 615.7 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080833 | 0.080833 | 0.080833 | 0.0 | 0.01 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.35788 | 0.35788 | 0.35788 | 0.0 | 0.06 Other | | 0.0344 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.961128139833, Press = 4.19595008802453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58293.74 -58293.74 -58617.46 -58617.46 313.09025 313.09025 45668.589 45668.589 -4099.3016 -4099.3016 19000 -58285.957 -58285.957 -58611.044 -58611.044 314.41196 314.41196 45598.64 45598.64 2927.5034 2927.5034 Loop time of 611.088 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 169.747 hours/ns, 1.636 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.52 | 610.52 | 610.52 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081303 | 0.081303 | 0.081303 | 0.0 | 0.01 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.41454 | 0.41454 | 0.41454 | 0.0 | 0.07 Other | | 0.07435 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191908 Ave neighs/atom = 273.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.058695078052, Press = 4.20691044359607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58285.957 -58285.957 -58611.044 -58611.044 314.41196 314.41196 45598.64 45598.64 2927.5034 2927.5034 20000 -58296.678 -58296.678 -58617.222 -58617.222 310.01819 310.01819 45632.624 45632.624 -708.94836 -708.94836 Loop time of 605.183 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 168.106 hours/ns, 1.652 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.64 | 604.64 | 604.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10126 | 0.10126 | 0.10126 | 0.0 | 0.02 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.34089 | 0.34089 | 0.34089 | 0.0 | 0.06 Other | | 0.1047 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.102138912715, Press = -2.16079475100742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58296.678 -58296.678 -58617.222 -58617.222 310.01819 310.01819 45632.624 45632.624 -708.94836 -708.94836 21000 -58287.89 -58287.89 -58612.581 -58612.581 314.02851 314.02851 45640.096 45640.096 -1136.601 -1136.601 Loop time of 601.007 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.946 hours/ns, 1.664 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.39 | 600.39 | 600.39 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.03 Output | 6.38e-05 | 6.38e-05 | 6.38e-05 | 0.0 | 0.00 Modify | 0.41356 | 0.41356 | 0.41356 | 0.0 | 0.07 Other | | 0.05461 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.141111007899, Press = 4.23555487728389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58287.89 -58287.89 -58612.581 -58612.581 314.02851 314.02851 45640.096 45640.096 -1136.601 -1136.601 22000 -58299.03 -58299.03 -58624.188 -58624.188 314.48068 314.48068 45596.016 45596.016 2585.7419 2585.7419 Loop time of 621.031 on 1 procs for 1000 steps with 8000 atoms Performance: 0.139 ns/day, 172.509 hours/ns, 1.610 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 620.5 | 620.5 | 620.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080541 | 0.080541 | 0.080541 | 0.0 | 0.01 Output | 5.61e-05 | 5.61e-05 | 5.61e-05 | 0.0 | 0.00 Modify | 0.37685 | 0.37685 | 0.37685 | 0.0 | 0.06 Other | | 0.07408 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.101326551471, Press = 0.774737053746136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58299.03 -58299.03 -58624.188 -58624.188 314.48068 314.48068 45596.016 45596.016 2585.7419 2585.7419 23000 -58289.941 -58289.941 -58615.19 -58615.19 314.56915 314.56915 45660.677 45660.677 -3201.4577 -3201.4577 Loop time of 603.305 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.585 hours/ns, 1.658 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.79 | 602.79 | 602.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095849 | 0.095849 | 0.095849 | 0.0 | 0.02 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.36745 | 0.36745 | 0.36745 | 0.0 | 0.06 Other | | 0.05444 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.996990817848, Press = -2.22158920417934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58289.941 -58289.941 -58615.19 -58615.19 314.56915 314.56915 45660.677 45660.677 -3201.4577 -3201.4577 24000 -58296.155 -58296.155 -58619.616 -58619.616 312.8399 312.8399 45619.514 45619.514 502.51584 502.51584 Loop time of 585.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 162.762 hours/ns, 1.707 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.41 | 585.41 | 585.41 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10142 | 0.10142 | 0.10142 | 0.0 | 0.02 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.39293 | 0.39293 | 0.39293 | 0.0 | 0.07 Other | | 0.03437 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191908 Ave neighs/atom = 273.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991019225073, Press = 6.76266646406054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58296.155 -58296.155 -58619.616 -58619.616 312.8399 312.8399 45619.514 45619.514 502.51584 502.51584 25000 -58288.325 -58288.325 -58615.928 -58615.928 316.84607 316.84607 45612.033 45612.033 1490.6069 1490.6069 Loop time of 581.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.394 hours/ns, 1.721 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.48 | 580.48 | 580.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.36759 | 0.36759 | 0.36759 | 0.0 | 0.06 Other | | 0.03449 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.989754715565, Press = -0.766508584287378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58288.325 -58288.325 -58615.928 -58615.928 316.84607 316.84607 45612.033 45612.033 1490.6069 1490.6069 26000 -58301.432 -58301.432 -58621.227 -58621.227 309.29464 309.29464 45637.298 45637.298 -1379.2585 -1379.2585 Loop time of 589.199 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.666 hours/ns, 1.697 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.71 | 588.71 | 588.71 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083597 | 0.083597 | 0.083597 | 0.0 | 0.01 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.34863 | 0.34863 | 0.34863 | 0.0 | 0.06 Other | | 0.05468 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939925255276, Press = 0.949027532020432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58301.432 -58301.432 -58621.227 -58621.227 309.29464 309.29464 45637.298 45637.298 -1379.2585 -1379.2585 27000 -58292.029 -58292.029 -58616.286 -58616.286 313.60929 313.60929 45616.792 45616.792 924.34854 924.34854 Loop time of 589.377 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.716 hours/ns, 1.697 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.77 | 588.77 | 588.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.03 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.39652 | 0.39652 | 0.39652 | 0.0 | 0.07 Other | | 0.05463 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930993210581, Press = 1.99775126140112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58292.029 -58292.029 -58616.286 -58616.286 313.60929 313.60929 45616.792 45616.792 924.34854 924.34854 28000 -58294.646 -58294.646 -58622.428 -58622.428 317.01853 317.01853 45625.15 45625.15 -87.459425 -87.459425 Loop time of 598.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.214 hours/ns, 1.671 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 597.77 | 597.77 | 597.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08062 | 0.08062 | 0.08062 | 0.0 | 0.01 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.46358 | 0.46358 | 0.46358 | 0.0 | 0.08 Other | | 0.05421 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.874233981949, Press = -1.41176417539528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58294.646 -58294.646 -58622.428 -58622.428 317.01853 317.01853 45625.15 45625.15 -87.459425 -87.459425 29000 -58295.271 -58295.271 -58617.201 -58617.201 311.35877 311.35877 45665.612 45665.612 -3883.5652 -3883.5652 Loop time of 579.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.011 hours/ns, 1.725 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 579.1 | 579.1 | 579.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 0.02 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.3999 | 0.3999 | 0.3999 | 0.0 | 0.07 Other | | 0.03492 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88948884087, Press = 3.46952938298596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58295.271 -58295.271 -58617.201 -58617.201 311.35877 311.35877 45665.612 45665.612 -3883.5652 -3883.5652 30000 -58290.349 -58290.349 -58616.888 -58616.888 315.8169 315.8169 45589.189 45589.189 3606.5698 3606.5698 Loop time of 615.985 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 171.107 hours/ns, 1.623 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.35 | 615.35 | 615.35 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10157 | 0.10157 | 0.10157 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.50066 | 0.50066 | 0.50066 | 0.0 | 0.08 Other | | 0.03507 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876109216226, Press = 1.83734358982462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58290.349 -58290.349 -58616.888 -58616.888 315.8169 315.8169 45589.189 45589.189 3606.5698 3606.5698 31000 -58299.229 -58299.229 -58620.357 -58620.357 310.58269 310.58269 45634.834 45634.834 -1068.6023 -1068.6023 Loop time of 804.734 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 223.537 hours/ns, 1.243 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 803.96 | 803.96 | 803.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.02 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.54202 | 0.54202 | 0.54202 | 0.0 | 0.07 Other | | 0.04645 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836128817753, Press = -1.00349673365195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58299.229 -58299.229 -58620.357 -58620.357 310.58269 310.58269 45634.834 45634.834 -1068.6023 -1068.6023 32000 -58290.716 -58290.716 -58613.325 -58613.325 312.01549 312.01549 45632.732 45632.732 -530.15853 -530.15853 Loop time of 799.164 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.990 hours/ns, 1.251 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 798.51 | 798.51 | 798.51 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091127 | 0.091127 | 0.091127 | 0.0 | 0.01 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.47329 | 0.47329 | 0.47329 | 0.0 | 0.06 Other | | 0.08502 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.800417550519, Press = 2.16317139630462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58290.716 -58290.716 -58613.325 -58613.325 312.01549 312.01549 45632.732 45632.732 -530.15853 -530.15853 33000 -58295.167 -58295.167 -58615.535 -58615.535 309.84795 309.84795 45606.966 45606.966 1748.9185 1748.9185 Loop time of 734.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.905 hours/ns, 1.362 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 733.5 | 733.5 | 733.5 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.02 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.38355 | 0.38355 | 0.38355 | 0.0 | 0.05 Other | | 0.03528 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.791087874599, Press = 0.395092114372402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58295.167 -58295.167 -58615.535 -58615.535 309.84795 309.84795 45606.966 45606.966 1748.9185 1748.9185 34000 -58293.505 -58293.505 -58618.505 -58618.505 314.32807 314.32807 45670.747 45670.747 -4391.0981 -4391.0981 Loop time of 733.995 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.888 hours/ns, 1.362 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 733.43 | 733.43 | 733.43 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.39144 | 0.39144 | 0.39144 | 0.0 | 0.05 Other | | 0.05492 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.810573166182, Press = -1.32023633019453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58293.505 -58293.505 -58618.505 -58618.505 314.32807 314.32807 45670.747 45670.747 -4391.0981 -4391.0981 35000 -58301.347 -58301.347 -58620.653 -58620.653 308.82075 308.82075 45610.159 45610.159 1262.6806 1262.6806 Loop time of 603.842 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.734 hours/ns, 1.656 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.22 | 603.22 | 603.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.02 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.45249 | 0.45249 | 0.45249 | 0.0 | 0.07 Other | | 0.05118 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.75684051697, Press = 4.59111833603679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58301.347 -58301.347 -58620.653 -58620.653 308.82075 308.82075 45610.159 45610.159 1262.6806 1262.6806 36000 -58291.833 -58291.833 -58615.657 -58615.657 313.19054 313.19054 45611.106 45611.106 1484.6126 1484.6126 Loop time of 581.757 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.599 hours/ns, 1.719 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.12 | 581.12 | 581.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.02 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.43827 | 0.43827 | 0.43827 | 0.0 | 0.08 Other | | 0.05554 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.751873335092, Press = -0.592067205316743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58291.833 -58291.833 -58615.657 -58615.657 313.19054 313.19054 45611.106 45611.106 1484.6126 1484.6126 37000 -58293.156 -58293.156 -58618.881 -58618.881 315.02961 315.02961 45646.102 45646.102 -2006.1889 -2006.1889 Loop time of 543.932 on 1 procs for 1000 steps with 8000 atoms Performance: 0.159 ns/day, 151.092 hours/ns, 1.838 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.49 | 543.49 | 543.49 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088611 | 0.088611 | 0.088611 | 0.0 | 0.02 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.3178 | 0.3178 | 0.3178 | 0.0 | 0.06 Other | | 0.03481 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757036410024, Press = 0.640875447213525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58293.156 -58293.156 -58618.881 -58618.881 315.02961 315.02961 45646.102 45646.102 -2006.1889 -2006.1889 38000 -58289.439 -58289.439 -58614.44 -58614.44 314.32922 314.32922 45613.407 45613.407 1350.7794 1350.7794 Loop time of 495.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.174 ns/day, 137.603 hours/ns, 2.019 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.93 | 494.93 | 494.93 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.02 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.30919 | 0.30919 | 0.30919 | 0.0 | 0.06 Other | | 0.03483 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797954228071, Press = 1.92590259512021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58289.439 -58289.439 -58614.44 -58614.44 314.32922 314.32922 45613.407 45613.407 1350.7794 1350.7794 39000 -58291.583 -58291.583 -58613.025 -58613.025 310.8867 310.8867 45620.49 45620.49 669.59227 669.59227 Loop time of 495.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.175 ns/day, 137.504 hours/ns, 2.020 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.58 | 494.58 | 494.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082019 | 0.082019 | 0.082019 | 0.0 | 0.02 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.31475 | 0.31475 | 0.31475 | 0.0 | 0.06 Other | | 0.03483 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.806350101839, Press = -1.62028843042291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58291.583 -58291.583 -58613.025 -58613.025 310.8867 310.8867 45620.49 45620.49 669.59227 669.59227 40000 -58289.702 -58289.702 -58612.292 -58612.292 311.99631 311.99631 45691.181 45691.181 -6113.1124 -6113.1124 Loop time of 581.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.396 hours/ns, 1.721 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.51 | 580.51 | 580.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082019 | 0.082019 | 0.082019 | 0.0 | 0.01 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.4018 | 0.4018 | 0.4018 | 0.0 | 0.07 Other | | 0.03497 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.861055691717, Press = 2.86839740369882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58289.702 -58289.702 -58612.292 -58612.292 311.99631 311.99631 45691.181 45691.181 -6113.1124 -6113.1124 41000 -58295.692 -58295.692 -58619.093 -58619.093 312.78212 312.78212 45587.025 45587.025 3655.6698 3655.6698 Loop time of 623.583 on 1 procs for 1000 steps with 8000 atoms Performance: 0.139 ns/day, 173.217 hours/ns, 1.604 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.09 | 623.09 | 623.09 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084472 | 0.084472 | 0.084472 | 0.0 | 0.01 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.35049 | 0.35049 | 0.35049 | 0.0 | 0.06 Other | | 0.0605 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191908 Ave neighs/atom = 273.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865309114168, Press = 1.82179849387068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58295.692 -58295.692 -58619.093 -58619.093 312.78212 312.78212 45587.025 45587.025 3655.6698 3655.6698 42000 -58288.754 -58288.754 -58616.004 -58616.004 316.50411 316.50411 45639.98 45639.98 -1216.9584 -1216.9584 Loop time of 608.204 on 1 procs for 1000 steps with 8000 atoms Performance: 0.142 ns/day, 168.945 hours/ns, 1.644 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.71 | 607.71 | 607.71 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.35438 | 0.35438 | 0.35438 | 0.0 | 0.06 Other | | 0.03494 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.86520589594, Press = -0.923939728185989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58288.754 -58288.754 -58616.004 -58616.004 316.50411 316.50411 45639.98 45639.98 -1216.9584 -1216.9584 43000 -58298.406 -58298.406 -58616.2 -58616.2 307.35841 307.35841 45633.912 45633.912 -852.23543 -852.23543 Loop time of 512.318 on 1 procs for 1000 steps with 8000 atoms Performance: 0.169 ns/day, 142.311 hours/ns, 1.952 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.87 | 511.87 | 511.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082998 | 0.082998 | 0.082998 | 0.0 | 0.02 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.32529 | 0.32529 | 0.32529 | 0.0 | 0.06 Other | | 0.03504 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857966646339, Press = 1.86809895007153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58298.406 -58298.406 -58616.2 -58616.2 307.35841 307.35841 45633.912 45633.912 -852.23543 -852.23543 44000 -58290.01 -58290.01 -58611.004 -58611.004 310.45327 310.45327 45608.078 45608.078 1918.229 1918.229 Loop time of 466.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.185 ns/day, 129.569 hours/ns, 2.144 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.03 | 466.03 | 466.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081293 | 0.081293 | 0.081293 | 0.0 | 0.02 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.30544 | 0.30544 | 0.30544 | 0.0 | 0.07 Other | | 0.03428 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836691417768, Press = 0.624692215349856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58290.01 -58290.01 -58611.004 -58611.004 310.45327 310.45327 45608.078 45608.078 1918.229 1918.229 45000 -58298.872 -58298.872 -58617.474 -58617.474 308.13981 308.13981 45642.594 45642.594 -1792.3715 -1792.3715 Loop time of 465.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.186 ns/day, 129.369 hours/ns, 2.147 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.31 | 465.31 | 465.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081651 | 0.081651 | 0.081651 | 0.0 | 0.02 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.30323 | 0.30323 | 0.30323 | 0.0 | 0.07 Other | | 0.03427 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83505881539, Press = -0.186323104076567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58298.872 -58298.872 -58617.474 -58617.474 308.13981 308.13981 45642.594 45642.594 -1792.3715 -1792.3715 46000 -58290.447 -58290.447 -58613.725 -58613.725 312.66222 312.66222 45622.601 45622.601 472.64324 472.64324 Loop time of 473.959 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 131.655 hours/ns, 2.110 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.54 | 473.54 | 473.54 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081426 | 0.081426 | 0.081426 | 0.0 | 0.02 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.30479 | 0.30479 | 0.30479 | 0.0 | 0.06 Other | | 0.03427 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.827089898094, Press = 3.1672782134945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58290.447 -58290.447 -58613.725 -58613.725 312.66222 312.66222 45622.601 45622.601 472.64324 472.64324 47000 -58292.82 -58292.82 -58617.199 -58617.199 313.72703 313.72703 45590.682 45590.682 3371.3433 3371.3433 Loop time of 469.578 on 1 procs for 1000 steps with 8000 atoms Performance: 0.184 ns/day, 130.438 hours/ns, 2.130 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.16 | 469.16 | 469.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080704 | 0.080704 | 0.080704 | 0.0 | 0.02 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.30138 | 0.30138 | 0.30138 | 0.0 | 0.06 Other | | 0.03437 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830383665243, Press = -1.10949145103117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58292.82 -58292.82 -58617.199 -58617.199 313.72703 313.72703 45590.682 45590.682 3371.3433 3371.3433 48000 -58280.869 -58280.869 -58613.759 -58613.759 321.95934 321.95934 45654.997 45654.997 -2446.3075 -2446.3075 Loop time of 472.355 on 1 procs for 1000 steps with 8000 atoms Performance: 0.183 ns/day, 131.210 hours/ns, 2.117 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.93 | 471.93 | 471.93 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082128 | 0.082128 | 0.082128 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.3041 | 0.3041 | 0.3041 | 0.0 | 0.06 Other | | 0.03459 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869342019381, Press = 0.55879437586531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58280.869 -58280.869 -58613.759 -58613.759 321.95934 321.95934 45654.997 45654.997 -2446.3075 -2446.3075 49000 -58292.199 -58292.199 -58615.769 -58615.769 312.94534 312.94534 45615.271 45615.271 1076.0739 1076.0739 Loop time of 470.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.184 ns/day, 130.608 hours/ns, 2.127 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.77 | 469.77 | 469.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081205 | 0.081205 | 0.081205 | 0.0 | 0.02 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.30642 | 0.30642 | 0.30642 | 0.0 | 0.07 Other | | 0.03441 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876975700718, Press = 1.51858979148496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58292.199 -58292.199 -58615.769 -58615.769 312.94534 312.94534 45615.271 45615.271 1076.0739 1076.0739 50000 -58302.612 -58302.612 -58618.628 -58618.628 305.6385 305.6385 45617.806 45617.806 487.36134 487.36134 Loop time of 470.133 on 1 procs for 1000 steps with 8000 atoms Performance: 0.184 ns/day, 130.592 hours/ns, 2.127 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.71 | 469.71 | 469.71 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081567 | 0.081567 | 0.081567 | 0.0 | 0.02 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.30446 | 0.30446 | 0.30446 | 0.0 | 0.06 Other | | 0.03485 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.871737706193, Press = -0.316735705808545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58302.612 -58302.612 -58618.628 -58618.628 305.6385 305.6385 45617.806 45617.806 487.36134 487.36134 51000 -58288.847 -58288.847 -58616.482 -58616.482 316.87596 316.87596 45649.807 45649.807 -2234.4136 -2234.4136 Loop time of 474.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 131.878 hours/ns, 2.106 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.34 | 474.34 | 474.34 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081541 | 0.081541 | 0.081541 | 0.0 | 0.02 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.30553 | 0.30553 | 0.30553 | 0.0 | 0.06 Other | | 0.03465 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855225587684, Press = 1.12040934264406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58288.847 -58288.847 -58616.482 -58616.482 316.87596 316.87596 45649.807 45649.807 -2234.4136 -2234.4136 52000 -58297.01 -58297.01 -58619.716 -58619.716 312.10962 312.10962 45585.226 45585.226 3777.2497 3777.2497 Loop time of 474.338 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 131.760 hours/ns, 2.108 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.91 | 473.91 | 473.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081277 | 0.081277 | 0.081277 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.31646 | 0.31646 | 0.31646 | 0.0 | 0.07 Other | | 0.03431 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837774677508, Press = 1.57764554044964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58297.01 -58297.01 -58619.716 -58619.716 312.10962 312.10962 45585.226 45585.226 3777.2497 3777.2497 53000 -58288.26 -58288.26 -58611.385 -58611.385 312.51491 312.51491 45648.638 45648.638 -1933.3775 -1933.3775 Loop time of 474.633 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 131.843 hours/ns, 2.107 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.21 | 474.21 | 474.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081373 | 0.081373 | 0.081373 | 0.0 | 0.02 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.30447 | 0.30447 | 0.30447 | 0.0 | 0.06 Other | | 0.03455 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.832507081785, Press = -2.26250538861457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58288.26 -58288.26 -58611.385 -58611.385 312.51491 312.51491 45648.638 45648.638 -1933.3775 -1933.3775 54000 -58296.857 -58296.857 -58620.273 -58620.273 312.79541 312.79541 45639.4 45639.4 -1419.4269 -1419.4269 Loop time of 474.647 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 131.846 hours/ns, 2.107 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.22 | 474.22 | 474.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08166 | 0.08166 | 0.08166 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30864 | 0.30864 | 0.30864 | 0.0 | 0.07 Other | | 0.03614 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.837673792267, Press = 1.89249874166639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58296.857 -58296.857 -58620.273 -58620.273 312.79541 312.79541 45639.4 45639.4 -1419.4269 -1419.4269 55000 -58292.135 -58292.135 -58615.628 -58615.628 312.87016 312.87016 45610.844 45610.844 1490.4836 1490.4836 Loop time of 476.439 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.344 hours/ns, 2.099 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.02 | 476.02 | 476.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081424 | 0.081424 | 0.081424 | 0.0 | 0.02 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.30654 | 0.30654 | 0.30654 | 0.0 | 0.06 Other | | 0.03455 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843679286107, Press = 0.499118282323476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58292.135 -58292.135 -58615.628 -58615.628 312.87016 312.87016 45610.844 45610.844 1490.4836 1490.4836 56000 -58296.871 -58296.871 -58620.572 -58620.572 313.07143 313.07143 45637.071 45637.071 -1225.5947 -1225.5947 Loop time of 477.733 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.704 hours/ns, 2.093 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.3 | 477.3 | 477.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082102 | 0.082102 | 0.082102 | 0.0 | 0.02 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.32012 | 0.32012 | 0.32012 | 0.0 | 0.07 Other | | 0.03498 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854206756768, Press = 0.229446204665332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58296.871 -58296.871 -58620.572 -58620.572 313.07143 313.07143 45637.071 45637.071 -1225.5947 -1225.5947 57000 -58298.877 -58298.877 -58619.603 -58619.603 310.19437 310.19437 45623.444 45623.444 74.95866 74.95866 Loop time of 476.305 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.307 hours/ns, 2.099 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.88 | 475.88 | 475.88 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080916 | 0.080916 | 0.080916 | 0.0 | 0.02 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30516 | 0.30516 | 0.30516 | 0.0 | 0.06 Other | | 0.03458 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856279340651, Press = 1.38594790006112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58298.877 -58298.877 -58619.603 -58619.603 310.19437 310.19437 45623.444 45623.444 74.95866 74.95866 58000 -58287.673 -58287.673 -58617.911 -58617.911 319.39422 319.39422 45599.549 45599.549 2661.9117 2661.9117 Loop time of 479.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.083 hours/ns, 2.087 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.68 | 478.68 | 478.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080774 | 0.080774 | 0.080774 | 0.0 | 0.02 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.3062 | 0.3062 | 0.3062 | 0.0 | 0.06 Other | | 0.03447 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847194152582, Press = -0.50823151275993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58287.673 -58287.673 -58617.911 -58617.911 319.39422 319.39422 45599.549 45599.549 2661.9117 2661.9117 59000 -58296.164 -58296.164 -58617.422 -58617.422 310.70926 310.70926 45669.781 45669.781 -4308.6913 -4308.6913 Loop time of 476.953 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.487 hours/ns, 2.097 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.53 | 476.53 | 476.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082795 | 0.082795 | 0.082795 | 0.0 | 0.02 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.3072 | 0.3072 | 0.3072 | 0.0 | 0.06 Other | | 0.03479 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.868676207141, Press = 0.31201683303024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58296.164 -58296.164 -58617.422 -58617.422 310.70926 310.70926 45669.781 45669.781 -4308.6913 -4308.6913 60000 -58289.824 -58289.824 -58614.451 -58614.451 313.96719 313.96719 45607.215 45607.215 1914.4842 1914.4842 Loop time of 477.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.665 hours/ns, 2.094 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.17 | 477.17 | 477.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081422 | 0.081422 | 0.081422 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30864 | 0.30864 | 0.30864 | 0.0 | 0.06 Other | | 0.03456 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893618659641, Press = 1.70381552689898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58289.824 -58289.824 -58614.451 -58614.451 313.96719 313.96719 45607.215 45607.215 1914.4842 1914.4842 61000 -58296.513 -58296.513 -58620.605 -58620.605 313.44988 313.44988 45619.685 45619.685 401.20247 401.20247 Loop time of 475.889 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 132.191 hours/ns, 2.101 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.47 | 475.47 | 475.47 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080457 | 0.080457 | 0.080457 | 0.0 | 0.02 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.30922 | 0.30922 | 0.30922 | 0.0 | 0.06 Other | | 0.0342 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889293034945, Press = -0.413423700182323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58296.513 -58296.513 -58620.605 -58620.605 313.44988 313.44988 45619.685 45619.685 401.20247 401.20247 62000 -58291.887 -58291.887 -58615.461 -58615.461 312.94875 312.94875 45650.55 45650.55 -2333.8293 -2333.8293 Loop time of 480.393 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.442 hours/ns, 2.082 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.97 | 479.97 | 479.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081359 | 0.081359 | 0.081359 | 0.0 | 0.02 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.308 | 0.308 | 0.308 | 0.0 | 0.06 Other | | 0.03645 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.881351812788, Press = 0.941860026890403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58291.887 -58291.887 -58615.461 -58615.461 312.94875 312.94875 45650.55 45650.55 -2333.8293 -2333.8293 63000 -58299.868 -58299.868 -58623.299 -58623.299 312.81029 312.81029 45598.511 45598.511 2328.1399 2328.1399 Loop time of 476.217 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.282 hours/ns, 2.100 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.79 | 475.79 | 475.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0814 | 0.0814 | 0.0814 | 0.0 | 0.02 Output | 5.93e-05 | 5.93e-05 | 5.93e-05 | 0.0 | 0.00 Modify | 0.30673 | 0.30673 | 0.30673 | 0.0 | 0.06 Other | | 0.03445 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859246763772, Press = 1.08472649813905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58299.868 -58299.868 -58623.299 -58623.299 312.81029 312.81029 45598.511 45598.511 2328.1399 2328.1399 64000 -58293.184 -58293.184 -58618.026 -58618.026 314.17567 314.17567 45636.167 45636.167 -1020.0426 -1020.0426 Loop time of 474.155 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 131.710 hours/ns, 2.109 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.74 | 473.74 | 473.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08164 | 0.08164 | 0.08164 | 0.0 | 0.02 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.30435 | 0.30435 | 0.30435 | 0.0 | 0.06 Other | | 0.03423 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.857991249101, Press = -0.561242165785072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58293.184 -58293.184 -58618.026 -58618.026 314.17567 314.17567 45636.167 45636.167 -1020.0426 -1020.0426 65000 -58293.216 -58293.216 -58617.881 -58617.881 314.00352 314.00352 45642.862 45642.862 -1649.9079 -1649.9079 Loop time of 453.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.191 ns/day, 125.965 hours/ns, 2.205 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.06 | 453.06 | 453.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079487 | 0.079487 | 0.079487 | 0.0 | 0.02 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.29834 | 0.29834 | 0.29834 | 0.0 | 0.07 Other | | 0.03348 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191902 Ave neighs/atom = 273.98775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841634276715, Press = 1.52579607314767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58293.216 -58293.216 -58617.881 -58617.881 314.00352 314.00352 45642.862 45642.862 -1649.9079 -1649.9079 66000 -58291.813 -58291.813 -58618.684 -58618.684 316.13724 316.13724 45584.254 45584.254 3995.9557 3995.9557 Loop time of 453.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.111 hours/ns, 2.203 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.59 | 453.59 | 453.59 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079458 | 0.079458 | 0.079458 | 0.0 | 0.02 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.29904 | 0.29904 | 0.29904 | 0.0 | 0.07 Other | | 0.0337 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845877060468, Press = 0.39441799998471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58291.813 -58291.813 -58618.684 -58618.684 316.13724 316.13724 45584.254 45584.254 3995.9557 3995.9557 67000 -58286.029 -58286.029 -58610.921 -58610.921 314.22432 314.22432 45669.599 45669.599 -3945.6829 -3945.6829 Loop time of 455.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.568 hours/ns, 2.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.23 | 455.23 | 455.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079647 | 0.079647 | 0.079647 | 0.0 | 0.02 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.30296 | 0.30296 | 0.30296 | 0.0 | 0.07 Other | | 0.03365 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859517162387, Press = -0.875973455321533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58286.029 -58286.029 -58610.921 -58610.921 314.22432 314.22432 45669.599 45669.599 -3945.6829 -3945.6829 68000 -58297.729 -58297.729 -58616.645 -58616.645 308.44468 308.44468 45622.804 45622.804 221.99292 221.99292 Loop time of 456.269 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 126.741 hours/ns, 2.192 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.85 | 455.85 | 455.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079495 | 0.079495 | 0.079495 | 0.0 | 0.02 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.30068 | 0.30068 | 0.30068 | 0.0 | 0.07 Other | | 0.03388 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.870311086654, Press = 1.50444578056986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58297.729 -58297.729 -58616.645 -58616.645 308.44468 308.44468 45622.804 45622.804 221.99292 221.99292 69000 -58290.367 -58290.367 -58615.775 -58615.775 314.72277 314.72277 45613.987 45613.987 1251.7899 1251.7899 Loop time of 459.667 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.685 hours/ns, 2.175 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.25 | 459.25 | 459.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079083 | 0.079083 | 0.079083 | 0.0 | 0.02 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30058 | 0.30058 | 0.30058 | 0.0 | 0.07 Other | | 0.03379 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856755399816, Press = 0.121071585910701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58290.367 -58290.367 -58615.775 -58615.775 314.72277 314.72277 45613.987 45613.987 1251.7899 1251.7899 70000 -58296.474 -58296.474 -58619.878 -58619.878 312.78446 312.78446 45644.392 45644.392 -1928.0804 -1928.0804 Loop time of 457.349 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.041 hours/ns, 2.187 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.93 | 456.93 | 456.93 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079806 | 0.079806 | 0.079806 | 0.0 | 0.02 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.30132 | 0.30132 | 0.30132 | 0.0 | 0.07 Other | | 0.03362 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847856705408, Press = 0.441947162033094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58296.474 -58296.474 -58619.878 -58619.878 312.78446 312.78446 45644.392 45644.392 -1928.0804 -1928.0804 71000 -58291.244 -58291.244 -58618.113 -58618.113 316.1353 316.1353 45607.341 45607.341 1827.3709 1827.3709 Loop time of 482.063 on 1 procs for 1000 steps with 8000 atoms Performance: 0.179 ns/day, 133.907 hours/ns, 2.074 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.65 | 481.65 | 481.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079689 | 0.079689 | 0.079689 | 0.0 | 0.02 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.29997 | 0.29997 | 0.29997 | 0.0 | 0.06 Other | | 0.03372 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.854418344243, Press = 1.51162796462315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58291.244 -58291.244 -58618.113 -58618.113 316.1353 316.1353 45607.341 45607.341 1827.3709 1827.3709 72000 -58293.487 -58293.487 -58612.441 -58612.441 308.47992 308.47992 45612.931 45612.931 1336.2784 1336.2784 Loop time of 618.132 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 171.703 hours/ns, 1.618 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.49 | 617.49 | 617.49 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.02 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.50856 | 0.50856 | 0.50856 | 0.0 | 0.08 Other | | 0.03494 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856345393965, Press = -1.57813301093187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58293.487 -58293.487 -58612.441 -58612.441 308.47992 308.47992 45612.931 45612.931 1336.2784 1336.2784 73000 -58293.447 -58293.447 -58617.407 -58617.407 313.32263 313.32263 45656.522 45656.522 -2974.2892 -2974.2892 Loop time of 582.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 161.881 hours/ns, 1.716 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 582.31 | 582.31 | 582.31 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081829 | 0.081829 | 0.081829 | 0.0 | 0.01 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.32875 | 0.32875 | 0.32875 | 0.0 | 0.06 Other | | 0.05503 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864106805566, Press = 1.07513409679309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58293.447 -58293.447 -58617.407 -58617.407 313.32263 313.32263 45656.522 45656.522 -2974.2892 -2974.2892 74000 -58296.765 -58296.765 -58616.189 -58616.189 308.93471 308.93471 45599.895 45599.895 2444.2208 2444.2208 Loop time of 555.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.156 ns/day, 154.242 hours/ns, 1.801 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 554.78 | 554.78 | 554.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10164 | 0.10164 | 0.10164 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.35126 | 0.35126 | 0.35126 | 0.0 | 0.06 Other | | 0.03611 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864319199297, Press = 0.912667203059615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58296.765 -58296.765 -58616.189 -58616.189 308.93471 308.93471 45599.895 45599.895 2444.2208 2444.2208 75000 -58292.6 -58292.6 -58612.705 -58612.705 309.59376 309.59376 45635.288 45635.288 -804.00584 -804.00584 Loop time of 550.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.157 ns/day, 152.818 hours/ns, 1.818 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.7 | 549.7 | 549.7 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097447 | 0.097447 | 0.097447 | 0.0 | 0.02 Output | 6.45e-05 | 6.45e-05 | 6.45e-05 | 0.0 | 0.00 Modify | 0.31111 | 0.31111 | 0.31111 | 0.0 | 0.06 Other | | 0.03491 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869187079902, Press = -0.213359364316787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58292.6 -58292.6 -58612.705 -58612.705 309.59376 309.59376 45635.288 45635.288 -804.00584 -804.00584 76000 -58290.011 -58290.011 -58611.162 -58611.162 310.60545 310.60545 45641.569 45641.569 -1334.4516 -1334.4516 Loop time of 484.288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.178 ns/day, 134.525 hours/ns, 2.065 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.85 | 483.85 | 483.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081086 | 0.081086 | 0.081086 | 0.0 | 0.02 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.32637 | 0.32637 | 0.32637 | 0.0 | 0.07 Other | | 0.03443 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.873258504397, Press = 1.28959742091937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58290.011 -58290.011 -58611.162 -58611.162 310.60545 310.60545 45641.569 45641.569 -1334.4516 -1334.4516 77000 -58293.856 -58293.856 -58615.625 -58615.625 311.20371 311.20371 45567.037 45567.037 5691.9913 5691.9913 Loop time of 461.385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.187 ns/day, 128.163 hours/ns, 2.167 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.97 | 460.97 | 460.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079419 | 0.079419 | 0.079419 | 0.0 | 0.02 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.30007 | 0.30007 | 0.30007 | 0.0 | 0.07 Other | | 0.03368 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.882913859354, Press = 0.364883270610838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58293.856 -58293.856 -58615.625 -58615.625 311.20371 311.20371 45567.037 45567.037 5691.9913 5691.9913 78000 -58289.367 -58289.367 -58617.818 -58617.818 317.66539 317.66539 45662.972 45662.972 -3506.7132 -3506.7132 Loop time of 461.013 on 1 procs for 1000 steps with 8000 atoms Performance: 0.187 ns/day, 128.059 hours/ns, 2.169 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.6 | 460.6 | 460.6 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079151 | 0.079151 | 0.079151 | 0.0 | 0.02 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.30237 | 0.30237 | 0.30237 | 0.0 | 0.07 Other | | 0.03367 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876964369239, Press = -0.357911487290886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58289.367 -58289.367 -58617.818 -58617.818 317.66539 317.66539 45662.972 45662.972 -3506.7132 -3506.7132 79000 -58298.083 -58298.083 -58617.497 -58617.497 308.92535 308.92535 45619.916 45619.916 424.77127 424.77127 Loop time of 462.891 on 1 procs for 1000 steps with 8000 atoms Performance: 0.187 ns/day, 128.581 hours/ns, 2.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.48 | 462.48 | 462.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079679 | 0.079679 | 0.079679 | 0.0 | 0.02 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.30014 | 0.30014 | 0.30014 | 0.0 | 0.06 Other | | 0.03385 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864110733056, Press = 1.29202118635737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58298.083 -58298.083 -58617.497 -58617.497 308.92535 308.92535 45619.916 45619.916 424.77127 424.77127 80000 -58291.316 -58291.316 -58617.586 -58617.586 315.55597 315.55597 45611.611 45611.611 1368.6132 1368.6132 Loop time of 458.709 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.419 hours/ns, 2.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.3 | 458.3 | 458.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079455 | 0.079455 | 0.079455 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.29934 | 0.29934 | 0.29934 | 0.0 | 0.07 Other | | 0.0335 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849168700028, Press = 0.069594769185359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58291.316 -58291.316 -58617.586 -58617.586 315.55597 315.55597 45611.611 45611.611 1368.6132 1368.6132 81000 -58299.724 -58299.724 -58620.523 -58620.523 310.26564 310.26564 45651.199 45651.199 -2625.3163 -2625.3163 Loop time of 458.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.233 hours/ns, 2.183 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.63 | 457.63 | 457.63 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07902 | 0.07902 | 0.07902 | 0.0 | 0.02 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.29797 | 0.29797 | 0.29797 | 0.0 | 0.07 Other | | 0.03345 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.842540506651, Press = 0.451885464394969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58299.724 -58299.724 -58620.523 -58620.523 310.26564 310.26564 45651.199 45651.199 -2625.3163 -2625.3163 82000 -58292.81 -58292.81 -58617.191 -58617.191 313.72952 313.72952 45595.316 45595.316 2977.6281 2977.6281 Loop time of 462.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.187 ns/day, 128.516 hours/ns, 2.161 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.22 | 462.22 | 462.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079017 | 0.079017 | 0.079017 | 0.0 | 0.02 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 0.07 Other | | 0.03354 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843381131148, Press = 1.66736363094839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -58292.81 -58292.81 -58617.191 -58617.191 313.72952 313.72952 45595.316 45595.316 2977.6281 2977.6281 83000 -58289.673 -58289.673 -58617.018 -58617.018 316.59653 316.59653 45619.952 45619.952 687.10898 687.10898 Loop time of 590.706 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.085 hours/ns, 1.693 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 590.2 | 590.2 | 590.2 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.02 Output | 7.09e-05 | 7.09e-05 | 7.09e-05 | 0.0 | 0.00 Modify | 0.37077 | 0.37077 | 0.37077 | 0.0 | 0.06 Other | | 0.03525 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843264027278, Press = -1.29416586317148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -58289.673 -58289.673 -58617.018 -58617.018 316.59653 316.59653 45619.952 45619.952 687.10898 687.10898 84000 -58298.058 -58298.058 -58617.189 -58617.189 308.65151 308.65151 45643.356 45643.356 -1804.684 -1804.684 Loop time of 591.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.308 hours/ns, 1.691 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 590.98 | 590.98 | 590.98 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082423 | 0.082423 | 0.082423 | 0.0 | 0.01 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.39124 | 0.39124 | 0.39124 | 0.0 | 0.07 Other | | 0.0553 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191894 Ave neighs/atom = 273.98675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832470754388, Press = 0.927148446874203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -58298.058 -58298.058 -58617.189 -58617.189 308.65151 308.65151 45643.356 45643.356 -1804.684 -1804.684 85000 -58290.486 -58290.486 -58617.896 -58617.896 316.65908 316.65908 45607.953 45607.953 1785.3575 1785.3575 Loop time of 601.972 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 167.214 hours/ns, 1.661 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 601.44 | 601.44 | 601.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082552 | 0.082552 | 0.082552 | 0.0 | 0.01 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.3906 | 0.3906 | 0.3906 | 0.0 | 0.06 Other | | 0.05743 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191876 Ave neighs/atom = 273.98450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835505225372, Press = 0.771785472991472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -58290.486 -58290.486 -58617.896 -58617.896 316.65908 316.65908 45607.953 45607.953 1785.3575 1785.3575 86000 -58284.674 -58284.674 -58612.266 -58612.266 316.83491 316.83491 45638.739 45638.739 -929.46271 -929.46271 Loop time of 600.922 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.923 hours/ns, 1.664 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.38 | 600.38 | 600.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.36764 | 0.36764 | 0.36764 | 0.0 | 0.06 Other | | 0.03498 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841702686874, Press = -0.0832056578235839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -58284.674 -58284.674 -58612.266 -58612.266 316.83491 316.83491 45638.739 45638.739 -929.46271 -929.46271 87000 -58293.245 -58293.245 -58616.912 -58616.912 313.03909 313.03909 45644.246 45644.246 -1731.4716 -1731.4716 Loop time of 579.292 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 160.914 hours/ns, 1.726 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.82 | 578.82 | 578.82 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.02 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.33099 | 0.33099 | 0.33099 | 0.0 | 0.06 Other | | 0.03503 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861324914489, Press = 1.44693124645734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -58293.245 -58293.245 -58616.912 -58616.912 313.03909 313.03909 45644.246 45644.246 -1731.4716 -1731.4716 88000 -58282.996 -58282.996 -58611.425 -58611.425 317.64445 317.64445 45573.016 45573.016 5457.1171 5457.1171 Loop time of 549.743 on 1 procs for 1000 steps with 8000 atoms Performance: 0.157 ns/day, 152.706 hours/ns, 1.819 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.25 | 549.25 | 549.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 0.02 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.35654 | 0.35654 | 0.35654 | 0.0 | 0.06 Other | | 0.035 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.877745391319, Press = 0.28228601889968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -58282.996 -58282.996 -58611.425 -58611.425 317.64445 317.64445 45573.016 45573.016 5457.1171 5457.1171 89000 -58294.429 -58294.429 -58616.96 -58616.96 311.94026 311.94026 45645.178 45645.178 -1908.1421 -1908.1421 Loop time of 524.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.165 ns/day, 145.687 hours/ns, 1.907 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.02 | 524.02 | 524.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082291 | 0.082291 | 0.082291 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.3322 | 0.3322 | 0.3322 | 0.0 | 0.06 Other | | 0.03501 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88915413985, Press = 0.18665716771986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -58294.429 -58294.429 -58616.96 -58616.96 311.94026 311.94026 45645.178 45645.178 -1908.1421 -1908.1421 90000 -58298.557 -58298.557 -58619.073 -58619.073 309.99076 309.99076 45619.896 45619.896 371.75717 371.75717 Loop time of 483.549 on 1 procs for 1000 steps with 8000 atoms Performance: 0.179 ns/day, 134.319 hours/ns, 2.068 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.12 | 483.12 | 483.12 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081853 | 0.081853 | 0.081853 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30827 | 0.30827 | 0.30827 | 0.0 | 0.06 Other | | 0.03483 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191904 Ave neighs/atom = 273.98800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891686679362, Press = 1.0057745124826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -58298.557 -58298.557 -58619.073 -58619.073 309.99076 309.99076 45619.896 45619.896 371.75717 371.75717 91000 -58290.938 -58290.938 -58615.011 -58615.011 313.43182 313.43182 45613.457 45613.457 1275.9211 1275.9211 Loop time of 475.815 on 1 procs for 1000 steps with 8000 atoms Performance: 0.182 ns/day, 132.171 hours/ns, 2.102 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.39 | 475.39 | 475.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081538 | 0.081538 | 0.081538 | 0.0 | 0.02 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.30797 | 0.30797 | 0.30797 | 0.0 | 0.06 Other | | 0.0347 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.883494603788, Press = 0.142353292271096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -58290.938 -58290.938 -58615.011 -58615.011 313.43182 313.43182 45613.457 45613.457 1275.9211 1275.9211 92000 -58294.701 -58294.701 -58620.714 -58620.714 315.30769 315.30769 45660.16 45660.16 -3409.6235 -3409.6235 Loop time of 476.577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.383 hours/ns, 2.098 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.15 | 476.15 | 476.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08149 | 0.08149 | 0.08149 | 0.0 | 0.02 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.30647 | 0.30647 | 0.30647 | 0.0 | 0.06 Other | | 0.03451 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869897691384, Press = 0.496428336926076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -58294.701 -58294.701 -58620.714 -58620.714 315.30769 315.30769 45660.16 45660.16 -3409.6235 -3409.6235 93000 -58296.8 -58296.8 -58620.519 -58620.519 313.08885 313.08885 45586.982 45586.982 3591.4004 3591.4004 Loop time of 477.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.683 hours/ns, 2.094 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.23 | 477.23 | 477.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083282 | 0.083282 | 0.083282 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.30976 | 0.30976 | 0.30976 | 0.0 | 0.06 Other | | 0.03594 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.871146642299, Press = 1.62193075646262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -58296.8 -58296.8 -58620.519 -58620.519 313.08885 313.08885 45586.982 45586.982 3591.4004 3591.4004 94000 -58291.906 -58291.906 -58617.877 -58617.877 315.26719 315.26719 45624.956 45624.956 77.263387 77.263387 Loop time of 480.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.597 hours/ns, 2.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.52 | 480.52 | 480.52 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081984 | 0.081984 | 0.081984 | 0.0 | 0.02 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.30818 | 0.30818 | 0.30818 | 0.0 | 0.06 Other | | 0.03474 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88792263102, Press = -0.156673413816163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -58291.906 -58291.906 -58617.877 -58617.877 315.26719 315.26719 45624.956 45624.956 77.263387 77.263387 95000 -58285.312 -58285.312 -58612.431 -58612.431 316.37683 316.37683 45640.363 45640.363 -1124.48 -1124.48 Loop time of 479.599 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.222 hours/ns, 2.085 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.17 | 479.17 | 479.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08135 | 0.08135 | 0.08135 | 0.0 | 0.02 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.30843 | 0.30843 | 0.30843 | 0.0 | 0.06 Other | | 0.03472 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898758831537, Press = 0.756378276405684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -58285.312 -58285.312 -58612.431 -58612.431 316.37683 316.37683 45640.363 45640.363 -1124.48 -1124.48 96000 -58295.332 -58295.332 -58617.418 -58617.418 311.50965 311.50965 45607.763 45607.763 1715.6386 1715.6386 Loop time of 481.049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.625 hours/ns, 2.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.63 | 480.63 | 480.63 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081518 | 0.081518 | 0.081518 | 0.0 | 0.02 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.3065 | 0.3065 | 0.3065 | 0.0 | 0.06 Other | | 0.03438 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911147361736, Press = 0.64819273213521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -58295.332 -58295.332 -58617.418 -58617.418 311.50965 311.50965 45607.763 45607.763 1715.6386 1715.6386 97000 -58299.806 -58299.806 -58621.722 -58621.722 311.34584 311.34584 45637.661 45637.661 -1381.924 -1381.924 Loop time of 470.236 on 1 procs for 1000 steps with 8000 atoms Performance: 0.184 ns/day, 130.621 hours/ns, 2.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.82 | 469.82 | 469.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080605 | 0.080605 | 0.080605 | 0.0 | 0.02 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.30394 | 0.30394 | 0.30394 | 0.0 | 0.06 Other | | 0.03426 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912276410313, Press = -0.14529035261746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -58299.806 -58299.806 -58621.722 -58621.722 311.34584 311.34584 45637.661 45637.661 -1381.924 -1381.924 98000 -58290.846 -58290.846 -58614.002 -58614.002 312.54395 312.54395 45645.556 45645.556 -1764.8523 -1764.8523 Loop time of 459.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.641 hours/ns, 2.176 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.1 | 459.1 | 459.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079332 | 0.079332 | 0.079332 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.29902 | 0.29902 | 0.29902 | 0.0 | 0.07 Other | | 0.03359 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.902933564374, Press = 1.58366407203414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -58290.846 -58290.846 -58614.002 -58614.002 312.54395 312.54395 45645.556 45645.556 -1764.8523 -1764.8523 99000 -58297.336 -58297.336 -58619.46 -58619.46 311.54658 311.54658 45586.071 45586.071 3675.366 3675.366 Loop time of 460.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.810 hours/ns, 2.173 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.7 | 459.7 | 459.7 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079844 | 0.079844 | 0.079844 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30125 | 0.30125 | 0.30125 | 0.0 | 0.07 Other | | 0.03394 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890519526306, Press = 0.300000104358355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -58297.336 -58297.336 -58619.46 -58619.46 311.54658 311.54658 45586.071 45586.071 3675.366 3675.366 100000 -58296.928 -58296.928 -58616.965 -58616.965 309.52728 309.52728 45637.293 45637.293 -1200.2775 -1200.2775 Loop time of 458.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.354 hours/ns, 2.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.06 | 458.06 | 458.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078583 | 0.078583 | 0.078583 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.29762 | 0.29762 | 0.29762 | 0.0 | 0.06 Other | | 0.03342 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891531213131, Press = 0.281616361598862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -58296.928 -58296.928 -58616.965 -58616.965 309.52728 309.52728 45637.293 45637.293 -1200.2775 -1200.2775 101000 -58289.835 -58289.835 -58615.665 -58615.665 315.13068 315.13068 45623.913 45623.913 239.84756 239.84756 Loop time of 458.962 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.489 hours/ns, 2.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.55 | 458.55 | 458.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078982 | 0.078982 | 0.078982 | 0.0 | 0.02 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.29867 | 0.29867 | 0.29867 | 0.0 | 0.07 Other | | 0.03348 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908195332271, Press = 0.788567552216154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -58289.835 -58289.835 -58615.665 -58615.665 315.13068 315.13068 45623.913 45623.913 239.84756 239.84756 102000 -58288.766 -58288.766 -58616.307 -58616.307 316.78565 316.78565 45617.24 45617.24 980.18278 980.18278 Loop time of 458.508 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.363 hours/ns, 2.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.1 | 458.1 | 458.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079269 | 0.079269 | 0.079269 | 0.0 | 0.02 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.29952 | 0.29952 | 0.29952 | 0.0 | 0.07 Other | | 0.03356 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914868057591, Press = 0.191421595443418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -58288.766 -58288.766 -58616.307 -58616.307 316.78565 316.78565 45617.24 45617.24 980.18278 980.18278 103000 -58297.274 -58297.274 -58623.665 -58623.665 315.6733 315.6733 45659.468 45659.468 -3495.9959 -3495.9959 Loop time of 459.633 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.676 hours/ns, 2.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.22 | 459.22 | 459.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079299 | 0.079299 | 0.079299 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2993 | 0.2993 | 0.2993 | 0.0 | 0.07 Other | | 0.03352 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930041966879, Press = 0.41286795879817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -58297.274 -58297.274 -58623.665 -58623.665 315.6733 315.6733 45659.468 45659.468 -3495.9959 -3495.9959 104000 -58297.815 -58297.815 -58618.162 -58618.162 309.82785 309.82785 45593.063 45593.063 3008.9095 3008.9095 Loop time of 453.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.104 hours/ns, 2.203 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.56 | 453.56 | 453.56 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079091 | 0.079091 | 0.079091 | 0.0 | 0.02 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.29798 | 0.29798 | 0.29798 | 0.0 | 0.07 Other | | 0.03357 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929879800227, Press = 1.29543756215102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -58297.815 -58297.815 -58618.162 -58618.162 309.82785 309.82785 45593.063 45593.063 3008.9095 3008.9095 105000 -58290.249 -58290.249 -58615.553 -58615.553 314.62219 314.62219 45623.116 45623.116 321.14284 321.14284 Loop time of 451.287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.191 ns/day, 125.357 hours/ns, 2.216 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.88 | 450.88 | 450.88 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07927 | 0.07927 | 0.07927 | 0.0 | 0.02 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.29623 | 0.29623 | 0.29623 | 0.0 | 0.07 Other | | 0.03521 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918669679815, Press = -0.218744066609957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -58290.249 -58290.249 -58615.553 -58615.553 314.62219 314.62219 45623.116 45623.116 321.14284 321.14284 106000 -58298.481 -58298.481 -58619.896 -58619.896 310.86093 310.86093 45633.282 45633.282 -917.97962 -917.97962 Loop time of 455.287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.469 hours/ns, 2.196 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.87 | 454.87 | 454.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080438 | 0.080438 | 0.080438 | 0.0 | 0.02 Output | 6.19e-05 | 6.19e-05 | 6.19e-05 | 0.0 | 0.00 Modify | 0.3015 | 0.3015 | 0.3015 | 0.0 | 0.07 Other | | 0.03346 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910498876122, Press = 0.617811367453743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -58298.481 -58298.481 -58619.896 -58619.896 310.86093 310.86093 45633.282 45633.282 -917.97962 -917.97962 107000 -58288.123 -58288.123 -58614.276 -58614.276 315.44344 315.44344 45619.962 45619.962 769.06615 769.06615 Loop time of 454.202 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.167 hours/ns, 2.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.79 | 453.79 | 453.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081214 | 0.081214 | 0.081214 | 0.0 | 0.02 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.29892 | 0.29892 | 0.29892 | 0.0 | 0.07 Other | | 0.0337 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909848539987, Press = 0.493372713941579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -58288.123 -58288.123 -58614.276 -58614.276 315.44344 315.44344 45619.962 45619.962 769.06615 769.06615 108000 -58301.812 -58301.812 -58616.28 -58616.28 304.14185 304.14185 45625.976 45625.976 -234.88846 -234.88846 Loop time of 503.544 on 1 procs for 1000 steps with 8000 atoms Performance: 0.172 ns/day, 139.873 hours/ns, 1.986 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.12 | 503.12 | 503.12 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080472 | 0.080472 | 0.080472 | 0.0 | 0.02 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.30399 | 0.30399 | 0.30399 | 0.0 | 0.06 Other | | 0.0343 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907255403927, Press = 0.221199072204327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -58301.812 -58301.812 -58616.28 -58616.28 304.14185 304.14185 45625.976 45625.976 -234.88846 -234.88846 109000 -58292.083 -58292.083 -58612.952 -58612.952 310.33321 310.33321 45635.291 45635.291 -810.13318 -810.13318 Loop time of 555.629 on 1 procs for 1000 steps with 8000 atoms Performance: 0.155 ns/day, 154.341 hours/ns, 1.800 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 555.14 | 555.14 | 555.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082685 | 0.082685 | 0.082685 | 0.0 | 0.01 Output | 5.96e-05 | 5.96e-05 | 5.96e-05 | 0.0 | 0.00 Modify | 0.37193 | 0.37193 | 0.37193 | 0.0 | 0.07 Other | | 0.03517 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900494151807, Press = 0.725480751809837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -58292.083 -58292.083 -58612.952 -58612.952 310.33321 310.33321 45635.291 45635.291 -810.13318 -810.13318 110000 -58292.225 -58292.225 -58617.258 -58617.258 314.35962 314.35962 45596.239 45596.239 2857.4542 2857.4542 Loop time of 505.456 on 1 procs for 1000 steps with 8000 atoms Performance: 0.171 ns/day, 140.405 hours/ns, 1.978 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.03 | 505.03 | 505.03 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082554 | 0.082554 | 0.082554 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.31054 | 0.31054 | 0.31054 | 0.0 | 0.06 Other | | 0.03481 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896777798072, Press = 0.372463275684138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -58292.225 -58292.225 -58617.258 -58617.258 314.35962 314.35962 45596.239 45596.239 2857.4542 2857.4542 111000 -58292.618 -58292.618 -58617.387 -58617.387 314.10467 314.10467 45655.543 45655.543 -2870.4864 -2870.4864 Loop time of 478.817 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.005 hours/ns, 2.088 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.39 | 478.39 | 478.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081426 | 0.081426 | 0.081426 | 0.0 | 0.02 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.3127 | 0.3127 | 0.3127 | 0.0 | 0.07 Other | | 0.03459 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906561078747, Press = -0.0892827388296602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -58292.618 -58292.618 -58617.387 -58617.387 314.10467 314.10467 45655.543 45655.543 -2870.4864 -2870.4864 112000 -58283.386 -58283.386 -58615.037 -58615.037 320.7607 320.7607 45626.878 45626.878 203.34824 203.34824 Loop time of 450.785 on 1 procs for 1000 steps with 8000 atoms Performance: 0.192 ns/day, 125.218 hours/ns, 2.218 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.37 | 450.37 | 450.37 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079543 | 0.079543 | 0.079543 | 0.0 | 0.02 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.29815 | 0.29815 | 0.29815 | 0.0 | 0.07 Other | | 0.03349 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918255577618, Press = 1.12682945871484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -58283.386 -58283.386 -58615.037 -58615.037 320.7607 320.7607 45626.878 45626.878 203.34824 203.34824 113000 -58297.337 -58297.337 -58616.338 -58616.338 308.52587 308.52587 45606.968 45606.968 1723.3053 1723.3053 Loop time of 455.507 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.530 hours/ns, 2.195 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.09 | 455.09 | 455.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079626 | 0.079626 | 0.079626 | 0.0 | 0.02 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30075 | 0.30075 | 0.30075 | 0.0 | 0.07 Other | | 0.03364 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925957553992, Press = 0.111052949163636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -58297.337 -58297.337 -58616.338 -58616.338 308.52587 308.52587 45606.968 45606.968 1723.3053 1723.3053 114000 -58288.913 -58288.913 -58615.845 -58615.845 316.197 316.197 45635.269 45635.269 -783.24219 -783.24219 Loop time of 464.117 on 1 procs for 1000 steps with 8000 atoms Performance: 0.186 ns/day, 128.921 hours/ns, 2.155 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.69 | 463.69 | 463.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083025 | 0.083025 | 0.083025 | 0.0 | 0.02 Output | 6.96e-05 | 6.96e-05 | 6.96e-05 | 0.0 | 0.00 Modify | 0.30644 | 0.30644 | 0.30644 | 0.0 | 0.07 Other | | 0.03494 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925285196961, Press = 0.385941599581661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -58288.913 -58288.913 -58615.845 -58615.845 316.197 316.197 45635.269 45635.269 -783.24219 -783.24219 115000 -58297.678 -58297.678 -58617.866 -58617.866 309.67341 309.67341 45619.651 45619.651 494.3119 494.3119 Loop time of 468.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.184 ns/day, 130.244 hours/ns, 2.133 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 468.45 | 468.45 | 468.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084093 | 0.084093 | 0.084093 | 0.0 | 0.02 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30727 | 0.30727 | 0.30727 | 0.0 | 0.07 Other | | 0.03582 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923411374227, Press = 0.484059761935119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -58297.678 -58297.678 -58617.866 -58617.866 309.67341 309.67341 45619.651 45619.651 494.3119 494.3119 116000 -58288.967 -58288.967 -58616.519 -58616.519 316.7963 316.7963 45628.92 45628.92 -174.71203 -174.71203 Loop time of 464.567 on 1 procs for 1000 steps with 8000 atoms Performance: 0.186 ns/day, 129.046 hours/ns, 2.153 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.14 | 464.14 | 464.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08332 | 0.08332 | 0.08332 | 0.0 | 0.02 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.30792 | 0.30792 | 0.30792 | 0.0 | 0.07 Other | | 0.03519 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915037965013, Press = 0.234937322746843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -58288.967 -58288.967 -58616.519 -58616.519 316.7963 316.7963 45628.92 45628.92 -174.71203 -174.71203 117000 -58301.998 -58301.998 -58622.448 -58622.448 309.92743 309.92743 45632.619 45632.619 -960.05402 -960.05402 Loop time of 462.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.187 ns/day, 128.539 hours/ns, 2.161 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.32 | 462.32 | 462.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084282 | 0.084282 | 0.084282 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30598 | 0.30598 | 0.30598 | 0.0 | 0.07 Other | | 0.03492 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907083619513, Press = 0.658178955055692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -58301.998 -58301.998 -58622.448 -58622.448 309.92743 309.92743 45632.619 45632.619 -960.05402 -960.05402 118000 -58292.022 -58292.022 -58615.656 -58615.656 313.00697 313.00697 45601.408 45601.408 2400.5034 2400.5034 Loop time of 465.923 on 1 procs for 1000 steps with 8000 atoms Performance: 0.185 ns/day, 129.423 hours/ns, 2.146 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.5 | 465.5 | 465.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082908 | 0.082908 | 0.082908 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30698 | 0.30698 | 0.30698 | 0.0 | 0.07 Other | | 0.03494 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.905022888801, Press = 0.317318667669184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -58292.022 -58292.022 -58615.656 -58615.656 313.00697 313.00697 45601.408 45601.408 2400.5034 2400.5034 119000 -58291.06 -58291.06 -58621.438 -58621.438 319.52933 319.52933 45651.721 45651.721 -2580.1539 -2580.1539 Loop time of 466.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.185 ns/day, 129.585 hours/ns, 2.144 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.08 | 466.08 | 466.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082709 | 0.082709 | 0.082709 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30639 | 0.30639 | 0.30639 | 0.0 | 0.07 Other | | 0.03474 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903114422686, Press = -0.101809434877982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -58291.06 -58291.06 -58621.438 -58621.438 319.52933 319.52933 45651.721 45651.721 -2580.1539 -2580.1539 120000 -58297.064 -58297.064 -58617.062 -58617.062 309.4903 309.4903 45622.024 45622.024 257.91511 257.91511 Loop time of 470.483 on 1 procs for 1000 steps with 8000 atoms Performance: 0.184 ns/day, 130.690 hours/ns, 2.125 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.05 | 470.05 | 470.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083223 | 0.083223 | 0.083223 | 0.0 | 0.02 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.31046 | 0.31046 | 0.31046 | 0.0 | 0.07 Other | | 0.03473 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.902846098561, Press = 1.17370122998731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -58297.064 -58297.064 -58617.062 -58617.062 309.4903 309.4903 45622.024 45622.024 257.91511 257.91511 121000 -58294.31 -58294.31 -58617.233 -58617.233 312.31985 312.31985 45601.433 45601.433 2355.7343 2355.7343 Loop time of 460.098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.805 hours/ns, 2.173 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.68 | 459.68 | 459.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080318 | 0.080318 | 0.080318 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.30291 | 0.30291 | 0.30291 | 0.0 | 0.07 Other | | 0.0341 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902537917574, Press = -0.0704417580153961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -58294.31 -58294.31 -58617.233 -58617.233 312.31985 312.31985 45601.433 45601.433 2355.7343 2355.7343 122000 -58293.219 -58293.219 -58614.996 -58614.996 311.21136 311.21136 45642.859 45642.859 -1622.0271 -1622.0271 Loop time of 458.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.331 hours/ns, 2.182 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.97 | 457.97 | 457.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08002 | 0.08002 | 0.08002 | 0.0 | 0.02 Output | 6.28e-05 | 6.28e-05 | 6.28e-05 | 0.0 | 0.00 Modify | 0.3017 | 0.3017 | 0.3017 | 0.0 | 0.07 Other | | 0.03404 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.890474991415, Press = 0.310390136954119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -58293.219 -58293.219 -58614.996 -58614.996 311.21136 311.21136 45642.859 45642.859 -1622.0271 -1622.0271 123000 -58291.447 -58291.447 -58613.821 -58613.821 311.78747 311.78747 45621.491 45621.491 517.90809 517.90809 Loop time of 456.325 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 126.757 hours/ns, 2.191 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.91 | 455.91 | 455.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079109 | 0.079109 | 0.079109 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.29883 | 0.29883 | 0.29883 | 0.0 | 0.07 Other | | 0.03353 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.885931754625, Press = 0.524417322752969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -58291.447 -58291.447 -58613.821 -58613.821 311.78747 311.78747 45621.491 45621.491 517.90809 517.90809 124000 -58286.425 -58286.425 -58610.865 -58610.865 313.78641 313.78641 45627.449 45627.449 127.95437 127.95437 Loop time of 520.725 on 1 procs for 1000 steps with 8000 atoms Performance: 0.166 ns/day, 144.646 hours/ns, 1.920 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.25 | 520.25 | 520.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080714 | 0.080714 | 0.080714 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.36322 | 0.36322 | 0.36322 | 0.0 | 0.07 Other | | 0.03444 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.883349769051, Press = 0.116861561951555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -58286.425 -58286.425 -58610.865 -58610.865 313.78641 313.78641 45627.449 45627.449 127.95437 127.95437 125000 -58295.407 -58295.407 -58615.836 -58615.836 309.90697 309.90697 45650.546 45650.546 -2404.3489 -2404.3489 Loop time of 599.368 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.491 hours/ns, 1.668 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.86 | 598.86 | 598.86 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 0.02 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.368 | 0.368 | 0.368 | 0.0 | 0.06 Other | | 0.03485 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191908 Ave neighs/atom = 273.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897930082565, Press = 0.61824125369805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -58295.407 -58295.407 -58615.836 -58615.836 309.90697 309.90697 45650.546 45650.546 -2404.3489 -2404.3489 126000 -58286.04 -58286.04 -58613.455 -58613.455 316.66334 316.66334 45585.118 45585.118 4175.2683 4175.2683 Loop time of 592.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.474 hours/ns, 1.689 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 591.56 | 591.56 | 591.56 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.02 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.38979 | 0.38979 | 0.38979 | 0.0 | 0.07 Other | | 0.05511 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905799801392, Press = 0.646281608712434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -58286.04 -58286.04 -58613.455 -58613.455 316.66334 316.66334 45585.118 45585.118 4175.2683 4175.2683 127000 -58293.081 -58293.081 -58616.794 -58616.794 313.08307 313.08307 45640.35 45640.35 -1362.4191 -1362.4191 Loop time of 596.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.145 ns/day, 165.721 hours/ns, 1.676 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.09 | 596.09 | 596.09 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096178 | 0.096178 | 0.096178 | 0.0 | 0.02 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.3713 | 0.3713 | 0.3713 | 0.0 | 0.06 Other | | 0.03515 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922373977666, Press = -0.230444540313882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -58293.081 -58293.081 -58616.794 -58616.794 313.08307 313.08307 45640.35 45640.35 -1362.4191 -1362.4191 128000 -58287.265 -58287.265 -58618.145 -58618.145 320.01428 320.01428 45636.791 45636.791 -943.96164 -943.96164 Loop time of 514.495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.168 ns/day, 142.915 hours/ns, 1.944 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.05 | 514.05 | 514.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082261 | 0.082261 | 0.082261 | 0.0 | 0.02 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.31075 | 0.31075 | 0.31075 | 0.0 | 0.06 Other | | 0.05496 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927233211138, Press = 0.64147613700818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -58287.265 -58287.265 -58618.145 -58618.145 320.01428 320.01428 45636.791 45636.791 -943.96164 -943.96164 129000 -58295.368 -58295.368 -58617.009 -58617.009 311.07918 311.07918 45611.645 45611.645 1341.3206 1341.3206 Loop time of 472.984 on 1 procs for 1000 steps with 8000 atoms Performance: 0.183 ns/day, 131.384 hours/ns, 2.114 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.56 | 472.56 | 472.56 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080816 | 0.080816 | 0.080816 | 0.0 | 0.02 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.30485 | 0.30485 | 0.30485 | 0.0 | 0.06 Other | | 0.03413 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938516155869, Press = 0.264559097751505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -58295.368 -58295.368 -58617.009 -58617.009 311.07918 311.07918 45611.645 45611.645 1341.3206 1341.3206 130000 -58291.591 -58291.591 -58616.836 -58616.836 314.56463 314.56463 45634.473 45634.473 -761.16051 -761.16051 Loop time of 459.556 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.654 hours/ns, 2.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.14 | 459.14 | 459.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079528 | 0.079528 | 0.079528 | 0.0 | 0.02 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.30023 | 0.30023 | 0.30023 | 0.0 | 0.07 Other | | 0.03381 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.943513386196, Press = 0.240499405422619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -58291.591 -58291.591 -58616.836 -58616.836 314.56463 314.56463 45634.473 45634.473 -761.16051 -761.16051 131000 -58296.61 -58296.61 -58620.147 -58620.147 312.91279 312.91279 45623.359 45623.359 110.57222 110.57222 Loop time of 457.944 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.207 hours/ns, 2.184 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.53 | 457.53 | 457.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079355 | 0.079355 | 0.079355 | 0.0 | 0.02 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.29958 | 0.29958 | 0.29958 | 0.0 | 0.07 Other | | 0.03377 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.943637142439, Press = 0.386951585067753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -58296.61 -58296.61 -58620.147 -58620.147 312.91279 312.91279 45623.359 45623.359 110.57222 110.57222 132000 -58289.544 -58289.544 -58618.327 -58618.327 317.98688 317.98688 45626.079 45626.079 34.245555 34.245555 Loop time of 458.095 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.249 hours/ns, 2.183 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.68 | 457.68 | 457.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079569 | 0.079569 | 0.079569 | 0.0 | 0.02 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.29972 | 0.29972 | 0.29972 | 0.0 | 0.07 Other | | 0.0336 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.942797555977, Press = 0.258481321958972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -58289.544 -58289.544 -58618.327 -58618.327 317.98688 317.98688 45626.079 45626.079 34.245555 34.245555 133000 -58299.576 -58299.576 -58617.222 -58617.222 307.21484 307.21484 45628.044 45628.044 -285.03257 -285.03257 Loop time of 459.661 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.683 hours/ns, 2.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.25 | 459.25 | 459.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079285 | 0.079285 | 0.079285 | 0.0 | 0.02 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.30023 | 0.30023 | 0.30023 | 0.0 | 0.07 Other | | 0.03397 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.940595556222, Press = 0.366660821808853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -58299.576 -58299.576 -58617.222 -58617.222 307.21484 307.21484 45628.044 45628.044 -285.03257 -285.03257 134000 -58291.101 -58291.101 -58615.152 -58615.152 313.41028 313.41028 45608.563 45608.563 1746.0091 1746.0091 Loop time of 454.073 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.131 hours/ns, 2.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.66 | 453.66 | 453.66 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07943 | 0.07943 | 0.07943 | 0.0 | 0.02 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.29878 | 0.29878 | 0.29878 | 0.0 | 0.07 Other | | 0.03356 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932524285071, Press = 0.356319503755953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -58291.101 -58291.101 -58615.152 -58615.152 313.41028 313.41028 45608.563 45608.563 1746.0091 1746.0091 135000 -58300.775 -58300.775 -58617.924 -58617.924 306.7354 306.7354 45639.72 45639.72 -1494.8748 -1494.8748 Loop time of 455.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.463 hours/ns, 2.197 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.85 | 454.85 | 454.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07954 | 0.07954 | 0.07954 | 0.0 | 0.02 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.29882 | 0.29882 | 0.29882 | 0.0 | 0.07 Other | | 0.03363 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929562421609, Press = -0.159552111294695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -58300.775 -58300.775 -58617.924 -58617.924 306.7354 306.7354 45639.72 45639.72 -1494.8748 -1494.8748 136000 -58291.664 -58291.664 -58616.144 -58616.144 313.82494 313.82494 45636.545 45636.545 -965.02576 -965.02576 Loop time of 457.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 126.962 hours/ns, 2.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.65 | 456.65 | 456.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079805 | 0.079805 | 0.079805 | 0.0 | 0.02 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.30087 | 0.30087 | 0.30087 | 0.0 | 0.07 Other | | 0.03388 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922546466746, Press = 0.943774817082245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -58291.664 -58291.664 -58616.144 -58616.144 313.82494 313.82494 45636.545 45636.545 -965.02576 -965.02576 137000 -58295.246 -58295.246 -58623.264 -58623.264 317.2474 317.2474 45588.982 45588.982 3393.4957 3393.4957 Loop time of 455.227 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.452 hours/ns, 2.197 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.81 | 454.81 | 454.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079117 | 0.079117 | 0.079117 | 0.0 | 0.02 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.30598 | 0.30598 | 0.30598 | 0.0 | 0.07 Other | | 0.03337 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9200342613, Press = 0.0276448225337645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -58295.246 -58295.246 -58623.264 -58623.264 317.2474 317.2474 45588.982 45588.982 3393.4957 3393.4957 138000 -58293.302 -58293.302 -58613.07 -58613.07 309.26791 309.26791 45643.499 45643.499 -1631.1548 -1631.1548 Loop time of 458.111 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.253 hours/ns, 2.183 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.69 | 457.69 | 457.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089429 | 0.089429 | 0.089429 | 0.0 | 0.02 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.30047 | 0.30047 | 0.30047 | 0.0 | 0.07 Other | | 0.03366 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191964 Ave neighs/atom = 273.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922257202622, Press = 0.131178850079571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -58293.302 -58293.302 -58613.07 -58613.07 309.26791 309.26791 45643.499 45643.499 -1631.1548 -1631.1548 139000 -58295.47 -58295.47 -58616.235 -58616.235 310.2324 310.2324 45622.658 45622.658 299.01262 299.01262 Loop time of 458.353 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.320 hours/ns, 2.182 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.94 | 457.94 | 457.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079288 | 0.079288 | 0.079288 | 0.0 | 0.02 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.30195 | 0.30195 | 0.30195 | 0.0 | 0.07 Other | | 0.03378 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191910 Ave neighs/atom = 273.98875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912227616131, Press = 0.467018323586752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -58295.47 -58295.47 -58616.235 -58616.235 310.2324 310.2324 45622.658 45622.658 299.01262 299.01262 140000 -58289.771 -58289.771 -58618.605 -58618.605 318.03563 318.03563 45619.049 45619.049 716.40471 716.40471 Loop time of 458.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.488 hours/ns, 2.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.55 | 458.55 | 458.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079174 | 0.079174 | 0.079174 | 0.0 | 0.02 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.29902 | 0.29902 | 0.29902 | 0.0 | 0.07 Other | | 0.03355 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915256897573, Press = 0.122712963135999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -58289.771 -58289.771 -58618.605 -58618.605 318.03563 318.03563 45619.049 45619.049 716.40471 716.40471 141000 -58283.22 -58283.22 -58606.864 -58606.864 313.01663 313.01663 45651.003 45651.003 -1936.6602 -1936.6602 Loop time of 457.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 126.994 hours/ns, 2.187 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.77 | 456.77 | 456.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07965 | 0.07965 | 0.07965 | 0.0 | 0.02 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.30035 | 0.30035 | 0.30035 | 0.0 | 0.07 Other | | 0.0336 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.920926321166, Press = 0.228707109522126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -58283.22 -58283.22 -58606.864 -58606.864 313.01663 313.01663 45651.003 45651.003 -1936.6602 -1936.6602 142000 -58296.389 -58296.389 -58618.356 -58618.356 311.39467 311.39467 45601.057 45601.057 2290.087 2290.087 Loop time of 455.382 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.495 hours/ns, 2.196 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.97 | 454.97 | 454.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078725 | 0.078725 | 0.078725 | 0.0 | 0.02 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.29952 | 0.29952 | 0.29952 | 0.0 | 0.07 Other | | 0.03345 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929671800651, Press = 0.719247092725472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -58296.389 -58296.389 -58618.356 -58618.356 311.39467 311.39467 45601.057 45601.057 2290.087 2290.087 143000 -58286.685 -58286.685 -58615.089 -58615.089 317.6203 317.6203 45625.654 45625.654 233.08929 233.08929 Loop time of 458.553 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.376 hours/ns, 2.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.14 | 458.14 | 458.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078675 | 0.078675 | 0.078675 | 0.0 | 0.02 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.29964 | 0.29964 | 0.29964 | 0.0 | 0.07 Other | | 0.03365 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.935089316664, Press = -0.28801250324935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -58286.685 -58286.685 -58615.089 -58615.089 317.6203 317.6203 45625.654 45625.654 233.08929 233.08929 144000 -58292.731 -58292.731 -58615.973 -58615.973 312.62729 312.62729 45651.905 45651.905 -2479.2354 -2479.2354 Loop time of 456.411 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 126.781 hours/ns, 2.191 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456 | 456 | 456 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079197 | 0.079197 | 0.079197 | 0.0 | 0.02 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.29977 | 0.29977 | 0.29977 | 0.0 | 0.07 Other | | 0.03337 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942960891645, Press = 0.495991243191248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -58292.731 -58292.731 -58615.973 -58615.973 312.62729 312.62729 45651.905 45651.905 -2479.2354 -2479.2354 145000 -58294.845 -58294.845 -58617.24 -58617.24 311.80848 311.80848 45601 45601 2377.6179 2377.6179 Loop time of 458.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.377 hours/ns, 2.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.14 | 458.14 | 458.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079683 | 0.079683 | 0.079683 | 0.0 | 0.02 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.30078 | 0.30078 | 0.30078 | 0.0 | 0.07 Other | | 0.0337 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.940950901716, Press = 0.384605760690548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -58294.845 -58294.845 -58617.24 -58617.24 311.80848 311.80848 45601 45601 2377.6179 2377.6179 146000 -58290.566 -58290.566 -58614.697 -58614.697 313.48727 313.48727 45634.448 45634.448 -688.29146 -688.29146 Loop time of 455.561 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.545 hours/ns, 2.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.15 | 455.15 | 455.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078658 | 0.078658 | 0.078658 | 0.0 | 0.02 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.29737 | 0.29737 | 0.29737 | 0.0 | 0.07 Other | | 0.03305 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944121494194, Press = -0.0254106979260593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -58290.566 -58290.566 -58614.697 -58614.697 313.48727 313.48727 45634.448 45634.448 -688.29146 -688.29146 147000 -58301.226 -58301.226 -58616.229 -58616.229 304.6588 304.6588 45627.837 45627.837 -365.02793 -365.02793 Loop time of 457.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.022 hours/ns, 2.187 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.87 | 456.87 | 456.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079089 | 0.079089 | 0.079089 | 0.0 | 0.02 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.29772 | 0.29772 | 0.29772 | 0.0 | 0.07 Other | | 0.03359 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937379092749, Press = 0.398845663005228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -58301.226 -58301.226 -58616.229 -58616.229 304.6588 304.6588 45627.837 45627.837 -365.02793 -365.02793 148000 -58292.431 -58292.431 -58617.714 -58617.714 314.60128 314.60128 45618.501 45618.501 719.79908 719.79908 Loop time of 457.706 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 127.141 hours/ns, 2.185 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.3 | 457.3 | 457.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078615 | 0.078615 | 0.078615 | 0.0 | 0.02 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.2986 | 0.2986 | 0.2986 | 0.0 | 0.07 Other | | 0.03343 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938410237164, Press = 0.203477954327233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -58292.431 -58292.431 -58617.714 -58617.714 314.60128 314.60128 45618.501 45618.501 719.79908 719.79908 149000 -58288.806 -58288.806 -58614.531 -58614.531 315.02935 315.02935 45632.737 45632.737 -520.391 -520.391 Loop time of 456.644 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 126.845 hours/ns, 2.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.23 | 456.23 | 456.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079176 | 0.079176 | 0.079176 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.30045 | 0.30045 | 0.30045 | 0.0 | 0.07 Other | | 0.03354 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.937212890927, Press = 0.157686022933646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -58288.806 -58288.806 -58614.531 -58614.531 315.02935 315.02935 45632.737 45632.737 -520.391 -520.391 150000 -58293.654 -58293.654 -58615.116 -58615.116 310.9059 310.9059 45626.169 45626.169 -6.6368498 -6.6368498 Loop time of 455.987 on 1 procs for 1000 steps with 8000 atoms Performance: 0.189 ns/day, 126.663 hours/ns, 2.193 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.58 | 455.58 | 455.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079402 | 0.079402 | 0.079402 | 0.0 | 0.02 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.29892 | 0.29892 | 0.29892 | 0.0 | 0.07 Other | | 0.0335 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.94269496884, Press = 0.269093437686677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -58293.654 -58293.654 -58615.116 -58615.116 310.9059 310.9059 45626.169 45626.169 -6.6368498 -6.6368498 151000 -58285.187 -58285.187 -58615.644 -58615.644 319.60524 319.60524 45625.893 45625.893 222.17915 222.17915 Loop time of 455.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.611 hours/ns, 2.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.39 | 455.39 | 455.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079282 | 0.079282 | 0.079282 | 0.0 | 0.02 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.29935 | 0.29935 | 0.29935 | 0.0 | 0.07 Other | | 0.03354 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.946274835051, Press = 0.161082365209335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -58285.187 -58285.187 -58615.644 -58615.644 319.60524 319.60524 45625.893 45625.893 222.17915 222.17915 152000 -58293.938 -58293.938 -58616.65 -58616.65 312.11511 312.11511 45634.792 45634.792 -900.77745 -900.77745 Loop time of 458.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.493 hours/ns, 2.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.56 | 458.56 | 458.56 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079445 | 0.079445 | 0.079445 | 0.0 | 0.02 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.29939 | 0.29939 | 0.29939 | 0.0 | 0.07 Other | | 0.03359 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 45626.1312254499 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0