# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5670029968023296*${_u_distance} variable latticeconst_converted equal 3.5670029968023296*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700299680233 Lattice spacing in x,y,z = 3.5670030 3.5670030 3.5670030 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 45384.7996524405 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*1*${_u_distance}) variable V0_metal equal 45384.7996524405/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.7996524405*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.7996524405 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 -58444.217 -58444.217 -58767.999 -58767.999 313.15 313.15 45384.8 45384.8 7620.1058 7620.1058 1000 -58089.058 -58089.058 -58425.401 -58425.401 325.29873 325.29873 45731.688 45731.688 -3762.3787 -3762.3787 Loop time of 392.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 108.994 hours/ns, 2.549 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.57 | 391.57 | 391.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1259 | 0.1259 | 0.1259 | 0.0 | 0.03 Output | 6.44e-05 | 6.44e-05 | 6.44e-05 | 0.0 | 0.00 Modify | 0.58222 | 0.58222 | 0.58222 | 0.0 | 0.15 Other | | 0.104 | | | 0.03 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58089.058 -58089.058 -58425.401 -58425.401 325.29873 325.29873 45731.688 45731.688 -3762.3787 -3762.3787 2000 -58122.901 -58122.901 -58456.539 -58456.539 322.68309 322.68309 45657.991 45657.991 976.0698 976.0698 Loop time of 414.865 on 1 procs for 1000 steps with 8000 atoms Performance: 0.208 ns/day, 115.240 hours/ns, 2.410 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.03 | 414.03 | 414.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.03 Output | 6.04e-05 | 6.04e-05 | 6.04e-05 | 0.0 | 0.00 Modify | 0.62406 | 0.62406 | 0.62406 | 0.0 | 0.15 Other | | 0.07607 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191910 Ave neighs/atom = 273.98875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58122.901 -58122.901 -58456.539 -58456.539 322.68309 322.68309 45657.991 45657.991 976.0698 976.0698 3000 -58108.272 -58108.272 -58432.569 -58432.569 313.64826 313.64826 45691.677 45691.677 -869.98647 -869.98647 Loop time of 411.882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.412 hours/ns, 2.428 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.02 | 411.02 | 411.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25667 | 0.25667 | 0.25667 | 0.0 | 0.06 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.53179 | 0.53179 | 0.53179 | 0.0 | 0.13 Other | | 0.07617 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58108.272 -58108.272 -58432.569 -58432.569 313.64826 313.64826 45691.677 45691.677 -869.98647 -869.98647 4000 -58111.694 -58111.694 -58423.899 -58423.899 301.95316 301.95316 45671.192 45671.192 1141.0768 1141.0768 Loop time of 392.038 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 108.899 hours/ns, 2.551 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.19 | 391.19 | 391.19 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14551 | 0.14551 | 0.14551 | 0.0 | 0.04 Output | 5.98e-05 | 5.98e-05 | 5.98e-05 | 0.0 | 0.00 Modify | 0.66318 | 0.66318 | 0.66318 | 0.0 | 0.17 Other | | 0.03613 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58111.694 -58111.694 -58423.899 -58423.899 301.95316 301.95316 45671.192 45671.192 1141.0768 1141.0768 5000 -58116.541 -58116.541 -58442.42 -58442.42 315.17826 315.17826 45689.125 45689.125 -1187.1349 -1187.1349 Loop time of 360.164 on 1 procs for 1000 steps with 8000 atoms Performance: 0.240 ns/day, 100.046 hours/ns, 2.777 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.42 | 359.42 | 359.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14348 | 0.14348 | 0.14348 | 0.0 | 0.04 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.54594 | 0.54594 | 0.54594 | 0.0 | 0.15 Other | | 0.05546 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.784635480094, Press = -658.960408447696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58116.541 -58116.541 -58442.42 -58442.42 315.17826 315.17826 45689.125 45689.125 -1187.1349 -1187.1349 6000 -58106.609 -58106.609 -58427.295 -58427.295 310.15598 310.15598 45671.904 45671.904 1277.5244 1277.5244 Loop time of 360.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.239 ns/day, 100.262 hours/ns, 2.771 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.21 | 360.21 | 360.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083273 | 0.083273 | 0.083273 | 0.0 | 0.02 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.60602 | 0.60602 | 0.60602 | 0.0 | 0.17 Other | | 0.03994 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.739477202003, Press = 78.5607483862537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58106.609 -58106.609 -58427.295 -58427.295 310.15598 310.15598 45671.904 45671.904 1277.5244 1277.5244 7000 -58118.303 -58118.303 -58442.399 -58442.399 313.45344 313.45344 45679.109 45679.109 -165.10419 -165.10419 Loop time of 326.453 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.681 hours/ns, 3.063 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.72 | 325.72 | 325.72 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.55176 | 0.55176 | 0.55176 | 0.0 | 0.17 Other | | 0.0566 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.988730836436, Press = -54.5311254765713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58118.303 -58118.303 -58442.399 -58442.399 313.45344 313.45344 45679.109 45679.109 -165.10419 -165.10419 8000 -58107.875 -58107.875 -58426.928 -58426.928 308.57664 308.57664 45686.601 45686.601 -208.45822 -208.45822 Loop time of 324.807 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.224 hours/ns, 3.079 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.19 | 324.19 | 324.19 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.03 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.46191 | 0.46191 | 0.46191 | 0.0 | 0.14 Other | | 0.05557 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191976 Ave neighs/atom = 273.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.095795667436, Press = 12.8105300226621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58107.875 -58107.875 -58426.928 -58426.928 308.57664 308.57664 45686.601 45686.601 -208.45822 -208.45822 9000 -58114.582 -58114.582 -58436.47 -58436.47 311.31875 311.31875 45673.571 45673.571 635.85034 635.85034 Loop time of 321.805 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.390 hours/ns, 3.107 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.04 | 321.04 | 321.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.58627 | 0.58627 | 0.58627 | 0.0 | 0.18 Other | | 0.03512 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191906 Ave neighs/atom = 273.98825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.018471696625, Press = -8.89007312552867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58114.582 -58114.582 -58436.47 -58436.47 311.31875 311.31875 45673.571 45673.571 635.85034 635.85034 10000 -58114.824 -58114.824 -58434.151 -58434.151 308.84042 308.84042 45689.835 45689.835 -981.76979 -981.76979 Loop time of 330.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.261 ns/day, 91.828 hours/ns, 3.025 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.81 | 329.81 | 329.81 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.04 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.55746 | 0.55746 | 0.55746 | 0.0 | 0.17 Other | | 0.07539 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.128783903027, Press = 1.82397510729004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58114.824 -58114.824 -58434.151 -58434.151 308.84042 308.84042 45689.835 45689.835 -981.76979 -981.76979 11000 -58106.125 -58106.125 -58431.82 -58431.82 315.00025 315.00025 45668.975 45668.975 1386.9111 1386.9111 Loop time of 332.024 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.229 hours/ns, 3.012 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.4 | 331.4 | 331.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 0.04 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.46771 | 0.46771 | 0.46771 | 0.0 | 0.14 Other | | 0.03553 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.108790844642, Press = -6.49605731471078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58106.125 -58106.125 -58431.82 -58431.82 315.00025 315.00025 45668.975 45668.975 1386.9111 1386.9111 12000 -58114.622 -58114.622 -58439.65 -58439.65 314.35472 314.35472 45707.748 45707.748 -2764.2052 -2764.2052 Loop time of 331.002 on 1 procs for 1000 steps with 8000 atoms Performance: 0.261 ns/day, 91.945 hours/ns, 3.021 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.33 | 330.33 | 330.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.51255 | 0.51255 | 0.51255 | 0.0 | 0.15 Other | | 0.03533 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2636017749, Press = 1.59979960849286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58114.622 -58114.622 -58439.65 -58439.65 314.35472 314.35472 45707.748 45707.748 -2764.2052 -2764.2052 13000 -58111.367 -58111.367 -58435.899 -58435.899 313.87469 313.87469 45643.617 45643.617 3425.2263 3425.2263 Loop time of 325.925 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.535 hours/ns, 3.068 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.21 | 325.21 | 325.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20646 | 0.20646 | 0.20646 | 0.0 | 0.06 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.44916 | 0.44916 | 0.44916 | 0.0 | 0.14 Other | | 0.05537 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.379034918653, Press = -3.72147977421234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58111.367 -58111.367 -58435.899 -58435.899 313.87469 313.87469 45643.617 45643.617 3425.2263 3425.2263 14000 -58115.894 -58115.894 -58443.675 -58443.675 317.01753 317.01753 45715.157 45715.157 -3584.8651 -3584.8651 Loop time of 326.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 90.787 hours/ns, 3.060 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.16 | 326.16 | 326.16 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.51753 | 0.51753 | 0.51753 | 0.0 | 0.16 Other | | 0.03487 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.337147933069, Press = -1.70646715931761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58115.894 -58115.894 -58443.675 -58443.675 317.01753 317.01753 45715.157 45715.157 -3584.8651 -3584.8651 15000 -58111.242 -58111.242 -58437.962 -58437.962 315.99175 315.99175 45649.011 45649.011 2867.902 2867.902 Loop time of 300.153 on 1 procs for 1000 steps with 8000 atoms Performance: 0.288 ns/day, 83.376 hours/ns, 3.332 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.43 | 299.43 | 299.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.04 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.52399 | 0.52399 | 0.52399 | 0.0 | 0.17 Other | | 0.07174 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.329179784911, Press = 1.05832575512576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58111.242 -58111.242 -58437.962 -58437.962 315.99175 315.99175 45649.011 45649.011 2867.902 2867.902 16000 -58117.776 -58117.776 -58438.674 -58438.674 310.36091 310.36091 45704.252 45704.252 -2433.8673 -2433.8673 Loop time of 290.792 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.776 hours/ns, 3.439 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.12 | 290.12 | 290.12 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19415 | 0.19415 | 0.19415 | 0.0 | 0.07 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.44259 | 0.44259 | 0.44259 | 0.0 | 0.15 Other | | 0.03586 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.320621157047, Press = -3.85575320312343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58117.776 -58117.776 -58438.674 -58438.674 310.36091 310.36091 45704.252 45704.252 -2433.8673 -2433.8673 17000 -58111.365 -58111.365 -58437.14 -58437.14 315.07744 315.07744 45661.463 45661.463 1744.9199 1744.9199 Loop time of 282.476 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.465 hours/ns, 3.540 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.8 | 281.8 | 281.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18259 | 0.18259 | 0.18259 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.45787 | 0.45787 | 0.45787 | 0.0 | 0.16 Other | | 0.03541 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247162369365, Press = 2.19531290313907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58111.365 -58111.365 -58437.14 -58437.14 315.07744 315.07744 45661.463 45661.463 1744.9199 1744.9199 18000 -58113.071 -58113.071 -58437.157 -58437.157 313.44448 313.44448 45692.551 45692.551 -1134.9641 -1134.9641 Loop time of 284.495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 79.026 hours/ns, 3.515 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.93 | 283.93 | 283.93 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.41111 | 0.41111 | 0.41111 | 0.0 | 0.14 Other | | 0.03519 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.201508128677, Press = -3.22282361540698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58113.071 -58113.071 -58437.157 -58437.157 313.44448 313.44448 45692.551 45692.551 -1134.9641 -1134.9641 19000 -58110.116 -58110.116 -58433.67 -58433.67 312.92953 312.92953 45677.026 45677.026 672.86978 672.86978 Loop time of 291.839 on 1 procs for 1000 steps with 8000 atoms Performance: 0.296 ns/day, 81.067 hours/ns, 3.427 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.22 | 291.22 | 291.22 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14364 | 0.14364 | 0.14364 | 0.0 | 0.05 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.44386 | 0.44386 | 0.44386 | 0.0 | 0.15 Other | | 0.0353 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.166031318413, Press = 0.667343961013405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58110.116 -58110.116 -58433.67 -58433.67 312.92953 312.92953 45677.026 45677.026 672.86978 672.86978 20000 -58115.481 -58115.481 -58437.105 -58437.105 311.06302 311.06302 45682.236 45682.236 -149.1146 -149.1146 Loop time of 289.133 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.315 hours/ns, 3.459 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.59 | 288.59 | 288.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.4043 | 0.4043 | 0.4043 | 0.0 | 0.14 Other | | 0.03559 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.172034333058, Press = -2.35387979344056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58115.481 -58115.481 -58437.105 -58437.105 311.06302 311.06302 45682.236 45682.236 -149.1146 -149.1146 21000 -58111.605 -58111.605 -58435.848 -58435.848 313.59592 313.59592 45682.081 45682.081 3.1245215 3.1245215 Loop time of 282.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.411 hours/ns, 3.543 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.71 | 281.71 | 281.71 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 0.04 Output | 8.09e-05 | 8.09e-05 | 8.09e-05 | 0.0 | 0.00 Modify | 0.36927 | 0.36927 | 0.36927 | 0.0 | 0.13 Other | | 0.09516 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.093782329947, Press = 0.658899872655057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58111.605 -58111.605 -58435.848 -58435.848 313.59592 313.59592 45682.081 45682.081 3.1245215 3.1245215 22000 -58118.624 -58118.624 -58440.806 -58440.806 311.60289 311.60289 45670.626 45670.626 691.73278 691.73278 Loop time of 273.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 76.056 hours/ns, 3.652 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.18 | 273.18 | 273.18 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096969 | 0.096969 | 0.096969 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.48981 | 0.48981 | 0.48981 | 0.0 | 0.18 Other | | 0.03732 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.083470684951, Press = -4.49292698089662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58118.624 -58118.624 -58440.806 -58440.806 311.60289 311.60289 45670.626 45670.626 691.73278 691.73278 23000 -58109.895 -58109.895 -58436.702 -58436.702 316.07561 316.07561 45703.043 45703.043 -2052.1274 -2052.1274 Loop time of 269.436 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.843 hours/ns, 3.711 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.83 | 268.83 | 268.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12377 | 0.12377 | 0.12377 | 0.0 | 0.05 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.44633 | 0.44633 | 0.44633 | 0.0 | 0.17 Other | | 0.03637 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.003181796147, Press = 2.80246848396167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58109.895 -58109.895 -58436.702 -58436.702 316.07561 316.07561 45703.043 45703.043 -2052.1274 -2052.1274 24000 -58116.938 -58116.938 -58435.544 -58435.544 308.14341 308.14341 45650.24 45650.24 2860.1801 2860.1801 Loop time of 267.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.354 hours/ns, 3.736 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.05 | 267.05 | 267.05 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.44234 | 0.44234 | 0.44234 | 0.0 | 0.17 Other | | 0.0556 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.966521529527, Press = -3.692085588257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58116.938 -58116.938 -58435.544 -58435.544 308.14341 308.14341 45650.24 45650.24 2860.1801 2860.1801 25000 -58110.917 -58110.917 -58438.712 -58438.712 317.03119 317.03119 45702.479 45702.479 -2132.6989 -2132.6989 Loop time of 259.045 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.957 hours/ns, 3.860 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.5 | 258.5 | 258.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082945 | 0.082945 | 0.082945 | 0.0 | 0.03 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.42968 | 0.42968 | 0.42968 | 0.0 | 0.17 Other | | 0.03517 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.964886941149, Press = 0.356319866563647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58110.917 -58110.917 -58438.712 -58438.712 317.03119 317.03119 45702.479 45702.479 -2132.6989 -2132.6989 26000 -58113.639 -58113.639 -58439.965 -58439.965 315.61017 315.61017 45668.39 45668.39 891.00069 891.00069 Loop time of 256.807 on 1 procs for 1000 steps with 8000 atoms Performance: 0.336 ns/day, 71.335 hours/ns, 3.894 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.24 | 256.24 | 256.24 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082947 | 0.082947 | 0.082947 | 0.0 | 0.03 Output | 5.84e-05 | 5.84e-05 | 5.84e-05 | 0.0 | 0.00 Modify | 0.4113 | 0.4113 | 0.4113 | 0.0 | 0.16 Other | | 0.07527 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926440570857, Press = -1.0834832834032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58113.639 -58113.639 -58439.965 -58439.965 315.61017 315.61017 45668.39 45668.39 891.00069 891.00069 27000 -58116.446 -58116.446 -58439.875 -58439.875 312.80915 312.80915 45688.86 45688.86 -1019.046 -1019.046 Loop time of 240.954 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.932 hours/ns, 4.150 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.4 | 240.4 | 240.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.04 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.39435 | 0.39435 | 0.39435 | 0.0 | 0.16 Other | | 0.05547 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914977635032, Press = -0.869227851980973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58116.446 -58116.446 -58439.875 -58439.875 312.80915 312.80915 45688.86 45688.86 -1019.046 -1019.046 28000 -58112.642 -58112.642 -58437.84 -58437.84 314.51957 314.51957 45668.376 45668.376 1163.0667 1163.0667 Loop time of 246.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.350 ns/day, 68.475 hours/ns, 4.057 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.96 | 245.96 | 245.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.35344 | 0.35344 | 0.35344 | 0.0 | 0.14 Other | | 0.07558 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855330079861, Press = -0.559895037867679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58112.642 -58112.642 -58437.84 -58437.84 314.51957 314.51957 45668.376 45668.376 1163.0667 1163.0667 29000 -58116.624 -58116.624 -58443.594 -58443.594 316.23315 316.23315 45694.359 45694.359 -1588.5149 -1588.5149 Loop time of 245.516 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.199 hours/ns, 4.073 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.96 | 244.96 | 244.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.41521 | 0.41521 | 0.41521 | 0.0 | 0.17 Other | | 0.03532 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.862319047427, Press = -1.15726879256937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58116.624 -58116.624 -58443.594 -58443.594 316.23315 316.23315 45694.359 45694.359 -1588.5149 -1588.5149 30000 -58111.957 -58111.957 -58436.486 -58436.486 313.87264 313.87264 45661.313 45661.313 1749.2046 1749.2046 Loop time of 251.826 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.952 hours/ns, 3.971 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.29 | 251.29 | 251.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085537 | 0.085537 | 0.085537 | 0.0 | 0.03 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.41448 | 0.41448 | 0.41448 | 0.0 | 0.16 Other | | 0.0356 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853610069928, Press = 0.0371184341649477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58111.957 -58111.957 -58436.486 -58436.486 313.87264 313.87264 45661.313 45661.313 1749.2046 1749.2046 31000 -58115.888 -58115.888 -58436.642 -58436.642 310.2222 310.2222 45704.732 45704.732 -2308.4843 -2308.4843 Loop time of 257.788 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.608 hours/ns, 3.879 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.27 | 257.27 | 257.27 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.37183 | 0.37183 | 0.37183 | 0.0 | 0.14 Other | | 0.03756 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191964 Ave neighs/atom = 273.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.852830928925, Press = -2.08107198003064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58115.888 -58115.888 -58436.642 -58436.642 310.2222 310.2222 45704.732 45704.732 -2308.4843 -2308.4843 32000 -58116.831 -58116.831 -58433.586 -58433.586 306.35352 306.35352 45654.372 45654.372 2560.9983 2560.9983 Loop time of 257.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.336 ns/day, 71.442 hours/ns, 3.888 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.67 | 256.67 | 256.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086009 | 0.086009 | 0.086009 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.3984 | 0.3984 | 0.3984 | 0.0 | 0.15 Other | | 0.03706 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85238107341, Press = 1.20357354166656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58116.831 -58116.831 -58433.586 -58433.586 306.35352 306.35352 45654.372 45654.372 2560.9983 2560.9983 33000 -58109.773 -58109.773 -58435.202 -58435.202 314.74317 314.74317 45705.848 45705.848 -2185.3324 -2185.3324 Loop time of 264.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.569 hours/ns, 3.776 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.25 | 264.25 | 264.25 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086757 | 0.086757 | 0.086757 | 0.0 | 0.03 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.44651 | 0.44651 | 0.44651 | 0.0 | 0.17 Other | | 0.06865 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.812723104704, Press = -2.90474313498748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58109.773 -58109.773 -58435.202 -58435.202 314.74317 314.74317 45705.848 45705.848 -2185.3324 -2185.3324 34000 -58111.829 -58111.829 -58433.924 -58433.924 311.51856 311.51856 45668.467 45668.467 1289.0898 1289.0898 Loop time of 258.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.854 hours/ns, 3.866 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.02 | 258.02 | 258.02 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.48382 | 0.48382 | 0.48382 | 0.0 | 0.19 Other | | 0.03738 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799911764885, Press = 1.22419303820788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58111.829 -58111.829 -58433.924 -58433.924 311.51856 311.51856 45668.467 45668.467 1289.0898 1289.0898 35000 -58109.259 -58109.259 -58438.713 -58438.713 318.63584 318.63584 45685.32 45685.32 -572.14694 -572.14694 Loop time of 257.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.579 hours/ns, 3.881 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.18 | 257.18 | 257.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088396 | 0.088396 | 0.088396 | 0.0 | 0.03 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.38369 | 0.38369 | 0.38369 | 0.0 | 0.15 Other | | 0.03731 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772537063555, Press = -1.523732248281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58109.259 -58109.259 -58438.713 -58438.713 318.63584 318.63584 45685.32 45685.32 -572.14694 -572.14694 36000 -58116.166 -58116.166 -58437.517 -58437.517 310.79874 310.79874 45680.024 45680.024 -45.591442 -45.591442 Loop time of 262.044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.790 hours/ns, 3.816 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.44 | 261.44 | 261.44 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10164 | 0.10164 | 0.10164 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.4606 | 0.4606 | 0.4606 | 0.0 | 0.18 Other | | 0.0379 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.78356978917, Press = -0.0649967845532113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58116.166 -58116.166 -58437.517 -58437.517 310.79874 310.79874 45680.024 45680.024 -45.591442 -45.591442 37000 -58106.839 -58106.839 -58431.527 -58431.527 314.02633 314.02633 45678.394 45678.394 502.36678 502.36678 Loop time of 260.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.254 hours/ns, 3.844 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.53 | 259.53 | 259.53 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.04 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.42456 | 0.42456 | 0.42456 | 0.0 | 0.16 Other | | 0.0574 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79909391351, Press = -1.26882907856184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58106.839 -58106.839 -58431.527 -58431.527 314.02633 314.02633 45678.394 45678.394 502.36678 502.36678 38000 -58114.671 -58114.671 -58436.917 -58436.917 311.66531 311.66531 45695.431 45695.431 -1345.9938 -1345.9938 Loop time of 244.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.353 ns/day, 67.937 hours/ns, 4.089 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.08 | 244.08 | 244.08 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087393 | 0.087393 | 0.087393 | 0.0 | 0.04 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.36403 | 0.36403 | 0.36403 | 0.0 | 0.15 Other | | 0.03956 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.862360954732, Press = 0.133541085800972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58114.671 -58114.671 -58436.917 -58436.917 311.66531 311.66531 45695.431 45695.431 -1345.9938 -1345.9938 39000 -58108.719 -58108.719 -58434.651 -58434.651 315.22898 315.22898 45650.523 45650.523 3063.2695 3063.2695 Loop time of 239.475 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.521 hours/ns, 4.176 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.98 | 238.98 | 238.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090062 | 0.090062 | 0.090062 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.36626 | 0.36626 | 0.36626 | 0.0 | 0.15 Other | | 0.03884 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.882095718, Press = -1.39372079623525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58108.719 -58108.719 -58434.651 -58434.651 315.22898 315.22898 45650.523 45650.523 3063.2695 3063.2695 40000 -58116.951 -58116.951 -58438.888 -58438.888 311.3651 311.3651 45714.331 45714.331 -3323.465 -3323.465 Loop time of 243.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.588 hours/ns, 4.110 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.81 | 242.81 | 242.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.05 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.34552 | 0.34552 | 0.34552 | 0.0 | 0.14 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889430956996, Press = -0.239076753909558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58116.951 -58116.951 -58438.888 -58438.888 311.3651 311.3651 45714.331 45714.331 -3323.465 -3323.465 41000 -58108.697 -58108.697 -58440.3 -58440.3 320.71489 320.71489 45651.959 45651.959 2643.1115 2643.1115 Loop time of 241.595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.110 hours/ns, 4.139 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.08 | 241.08 | 241.08 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13743 | 0.13743 | 0.13743 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.34346 | 0.34346 | 0.34346 | 0.0 | 0.14 Other | | 0.03686 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.886847914687, Press = -0.447112732188284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58108.697 -58108.697 -58440.3 -58440.3 320.71489 320.71489 45651.959 45651.959 2643.1115 2643.1115 42000 -58113.208 -58113.208 -58433.615 -58433.615 309.88626 309.88626 45694.588 45694.588 -1339.1818 -1339.1818 Loop time of 239.591 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.553 hours/ns, 4.174 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.06 | 239.06 | 239.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.04 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.34625 | 0.34625 | 0.34625 | 0.0 | 0.14 Other | | 0.07876 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892786159617, Press = -0.82685950956155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58113.208 -58113.208 -58433.615 -58433.615 309.88626 309.88626 45694.588 45694.588 -1339.1818 -1339.1818 43000 -58106.781 -58106.781 -58432.973 -58432.973 315.48077 315.48077 45675.986 45675.986 631.08499 631.08499 Loop time of 238.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.322 hours/ns, 4.188 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.24 | 238.24 | 238.24 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.05 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.36101 | 0.36101 | 0.36101 | 0.0 | 0.15 Other | | 0.03726 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904514031485, Press = -0.394869782318994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58106.781 -58106.781 -58432.973 -58432.973 315.48077 315.48077 45675.986 45675.986 631.08499 631.08499 44000 -58114.233 -58114.233 -58433.216 -58433.216 308.50847 308.50847 45686.832 45686.832 -380.92574 -380.92574 Loop time of 230.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.375 ns/day, 64.072 hours/ns, 4.335 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.17 | 230.17 | 230.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087193 | 0.087193 | 0.087193 | 0.0 | 0.04 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.36215 | 0.36215 | 0.36215 | 0.0 | 0.16 Other | | 0.03748 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.906039768134, Press = -0.835288146376511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58114.233 -58114.233 -58433.216 -58433.216 308.50847 308.50847 45686.832 45686.832 -380.92574 -380.92574 45000 -58110.796 -58110.796 -58435.35 -58435.35 313.89631 313.89631 45670.357 45670.357 1029.506 1029.506 Loop time of 213.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.430 hours/ns, 4.674 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.5 | 213.5 | 213.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086769 | 0.086769 | 0.086769 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.32285 | 0.32285 | 0.32285 | 0.0 | 0.15 Other | | 0.03673 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923531352614, Press = -0.184465599842628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58110.796 -58110.796 -58435.35 -58435.35 313.89631 313.89631 45670.357 45670.357 1029.506 1029.506 46000 -58112.069 -58112.069 -58429.62 -58429.62 307.12305 307.12305 45699.045 45699.045 -1430.629 -1430.629 Loop time of 201.621 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 56.006 hours/ns, 4.960 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.18 | 201.18 | 201.18 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08485 | 0.08485 | 0.08485 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.31926 | 0.31926 | 0.31926 | 0.0 | 0.16 Other | | 0.03671 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.899879805409, Press = -1.92019891487764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58112.069 -58112.069 -58429.62 -58429.62 307.12305 307.12305 45699.045 45699.045 -1430.629 -1430.629 47000 -58113.183 -58113.183 -58436.492 -58436.492 312.6934 312.6934 45664.42 45664.42 1622.3689 1622.3689 Loop time of 253.762 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.490 hours/ns, 3.941 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.26 | 253.26 | 253.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088257 | 0.088257 | 0.088257 | 0.0 | 0.03 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.3794 | 0.3794 | 0.3794 | 0.0 | 0.15 Other | | 0.03671 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910824058862, Press = 1.05837844751513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58113.183 -58113.183 -58436.492 -58436.492 312.6934 312.6934 45664.42 45664.42 1622.3689 1622.3689 48000 -58103.53 -58103.53 -58428.606 -58428.606 314.40113 314.40113 45696.243 45696.243 -991.72762 -991.72762 Loop time of 289.113 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.309 hours/ns, 3.459 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.6 | 288.6 | 288.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087519 | 0.087519 | 0.087519 | 0.0 | 0.03 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.38647 | 0.38647 | 0.38647 | 0.0 | 0.13 Other | | 0.03678 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.932387432732, Press = -2.010843833936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58103.53 -58103.53 -58428.606 -58428.606 314.40113 314.40113 45696.243 45696.243 -991.72762 -991.72762 49000 -58117.796 -58117.796 -58437.028 -58437.028 308.74906 308.74906 45671.563 45671.563 615.68056 615.68056 Loop time of 274.466 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.241 hours/ns, 3.643 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.9 | 273.9 | 273.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086774 | 0.086774 | 0.086774 | 0.0 | 0.03 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.42122 | 0.42122 | 0.42122 | 0.0 | 0.15 Other | | 0.05713 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963762565105, Press = 1.06966568457004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58117.796 -58117.796 -58437.028 -58437.028 308.74906 308.74906 45671.563 45671.563 615.68056 615.68056 50000 -58112.301 -58112.301 -58437.316 -58437.316 314.34197 314.34197 45680.154 45680.154 61.138731 61.138731 Loop time of 248.675 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.076 hours/ns, 4.021 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.1 | 248.1 | 248.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.06 Output | 6.04e-05 | 6.04e-05 | 6.04e-05 | 0.0 | 0.00 Modify | 0.39056 | 0.39056 | 0.39056 | 0.0 | 0.16 Other | | 0.03684 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.960908843924, Press = -2.17897042738192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58112.301 -58112.301 -58437.316 -58437.316 314.34197 314.34197 45680.154 45680.154 61.138731 61.138731 51000 -58116.78 -58116.78 -58439.516 -58439.516 312.13916 312.13916 45685.555 45685.555 -659.34785 -659.34785 Loop time of 219.189 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.886 hours/ns, 4.562 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.7 | 218.7 | 218.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087137 | 0.087137 | 0.087137 | 0.0 | 0.04 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.36018 | 0.36018 | 0.36018 | 0.0 | 0.16 Other | | 0.03732 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.931544859973, Press = 0.832116146390077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58116.78 -58116.78 -58439.516 -58439.516 312.13916 312.13916 45685.555 45685.555 -659.34785 -659.34785 52000 -58109.777 -58109.777 -58433.787 -58433.787 313.37111 313.37111 45671.556 45671.556 1006.0063 1006.0063 Loop time of 197.501 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.861 hours/ns, 5.063 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.07 | 197.07 | 197.07 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084475 | 0.084475 | 0.084475 | 0.0 | 0.04 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.31149 | 0.31149 | 0.31149 | 0.0 | 0.16 Other | | 0.03674 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915373298874, Press = -1.35545078655854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58109.777 -58109.777 -58433.787 -58433.787 313.37111 313.37111 45671.556 45671.556 1006.0063 1006.0063 53000 -58109.182 -58109.182 -58433.155 -58433.155 313.33437 313.33437 45690.831 45690.831 -775.55031 -775.55031 Loop time of 193.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.447 ns/day, 53.700 hours/ns, 5.173 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.89 | 192.89 | 192.89 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084618 | 0.084618 | 0.084618 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.30894 | 0.30894 | 0.30894 | 0.0 | 0.16 Other | | 0.03522 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904656265106, Press = 0.0701638600014212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58109.182 -58109.182 -58433.155 -58433.155 313.33437 313.33437 45690.831 45690.831 -775.55031 -775.55031 54000 -58114.977 -58114.977 -58438.39 -58438.39 312.7931 312.7931 45669.299 45669.299 974.3048 974.3048 Loop time of 193.005 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.612 hours/ns, 5.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.58 | 192.58 | 192.58 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083427 | 0.083427 | 0.083427 | 0.0 | 0.04 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.30998 | 0.30998 | 0.30998 | 0.0 | 0.16 Other | | 0.03556 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911445367156, Press = -0.948852444253861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58114.977 -58114.977 -58438.39 -58438.39 312.7931 312.7931 45669.299 45669.299 974.3048 974.3048 55000 -58109.893 -58109.893 -58435.556 -58435.556 314.96933 314.96933 45694.346 45694.346 -1196.6525 -1196.6525 Loop time of 195.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.233 hours/ns, 5.122 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.81 | 194.81 | 194.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082922 | 0.082922 | 0.082922 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.30959 | 0.30959 | 0.30959 | 0.0 | 0.16 Other | | 0.03503 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.917262478774, Press = -0.395661070719646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58109.893 -58109.893 -58435.556 -58435.556 314.96933 314.96933 45694.346 45694.346 -1196.6525 -1196.6525 56000 -58115.047 -58115.047 -58442.086 -58442.086 316.30005 316.30005 45646.129 45646.129 2893.7834 2893.7834 Loop time of 189.407 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.613 hours/ns, 5.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.98 | 188.98 | 188.98 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081016 | 0.081016 | 0.081016 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.30764 | 0.30764 | 0.30764 | 0.0 | 0.16 Other | | 0.03413 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889880292527, Press = -0.421786697360614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58115.047 -58115.047 -58442.086 -58442.086 316.30005 316.30005 45646.129 45646.129 2893.7834 2893.7834 57000 -58114.225 -58114.225 -58435.834 -58435.834 311.04908 311.04908 45729.397 45729.397 -4720.6388 -4720.6388 Loop time of 223.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.387 ns/day, 61.982 hours/ns, 4.482 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.65 | 222.65 | 222.65 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081297 | 0.081297 | 0.081297 | 0.0 | 0.04 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.34749 | 0.34749 | 0.34749 | 0.0 | 0.16 Other | | 0.05456 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.893091338306, Press = -1.03642785965566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58114.225 -58114.225 -58435.834 -58435.834 311.04908 311.04908 45729.397 45729.397 -4720.6388 -4720.6388 58000 -58114.674 -58114.674 -58441.026 -58441.026 315.63555 315.63555 45645.855 45645.855 2961.1633 2961.1633 Loop time of 233.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.370 ns/day, 64.825 hours/ns, 4.285 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.89 | 232.89 | 232.89 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08242 | 0.08242 | 0.08242 | 0.0 | 0.04 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.36101 | 0.36101 | 0.36101 | 0.0 | 0.15 Other | | 0.03495 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864736922327, Press = 0.281402484215843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58114.674 -58114.674 -58441.026 -58441.026 315.63555 315.63555 45645.855 45645.855 2961.1633 2961.1633 59000 -58117.507 -58117.507 -58438.916 -58438.916 310.85485 310.85485 45694.449 45694.449 -1495.159 -1495.159 Loop time of 232.543 on 1 procs for 1000 steps with 8000 atoms Performance: 0.372 ns/day, 64.595 hours/ns, 4.300 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.98 | 231.98 | 231.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.4045 | 0.4045 | 0.4045 | 0.0 | 0.17 Other | | 0.05565 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869025314945, Press = -1.06001511622248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58117.507 -58117.507 -58438.916 -58438.916 310.85485 310.85485 45694.449 45694.449 -1495.159 -1495.159 60000 -58108 -58108 -58437.892 -58437.892 319.05941 319.05941 45671.579 45671.579 889.01617 889.01617 Loop time of 230.798 on 1 procs for 1000 steps with 8000 atoms Performance: 0.374 ns/day, 64.111 hours/ns, 4.333 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.28 | 230.28 | 230.28 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085803 | 0.085803 | 0.085803 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.39269 | 0.39269 | 0.39269 | 0.0 | 0.17 Other | | 0.03542 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.867076616258, Press = 0.211342176246407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58108 -58108 -58437.892 -58437.892 319.05941 319.05941 45671.579 45671.579 889.01617 889.01617 61000 -58114.744 -58114.744 -58434.895 -58434.895 309.63865 309.63865 45685.863 45685.863 -597.02704 -597.02704 Loop time of 234.365 on 1 procs for 1000 steps with 8000 atoms Performance: 0.369 ns/day, 65.101 hours/ns, 4.267 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.82 | 233.82 | 233.82 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082705 | 0.082705 | 0.082705 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.42187 | 0.42187 | 0.42187 | 0.0 | 0.18 Other | | 0.0355 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892783215856, Press = -1.2974771694184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58114.744 -58114.744 -58434.895 -58434.895 309.63865 309.63865 45685.863 45685.863 -597.02704 -597.02704 62000 -58107.888 -58107.888 -58433.714 -58433.714 315.12645 315.12645 45678.01 45678.01 370.35892 370.35892 Loop time of 236.171 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.603 hours/ns, 4.234 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.72 | 235.72 | 235.72 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082597 | 0.082597 | 0.082597 | 0.0 | 0.03 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.31209 | 0.31209 | 0.31209 | 0.0 | 0.13 Other | | 0.05557 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912446979577, Press = 0.669868584163212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58107.888 -58107.888 -58433.714 -58433.714 315.12645 315.12645 45678.01 45678.01 370.35892 370.35892 63000 -58115.827 -58115.827 -58437.119 -58437.119 310.74249 310.74249 45679.31 45679.31 86.122147 86.122147 Loop time of 228.337 on 1 procs for 1000 steps with 8000 atoms Performance: 0.378 ns/day, 63.427 hours/ns, 4.379 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.78 | 227.78 | 227.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082121 | 0.082121 | 0.082121 | 0.0 | 0.04 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.43452 | 0.43452 | 0.43452 | 0.0 | 0.19 Other | | 0.03771 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911744788093, Press = -2.17587900188642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58115.827 -58115.827 -58437.119 -58437.119 310.74249 310.74249 45679.31 45679.31 86.122147 86.122147 64000 -58111.032 -58111.032 -58433.455 -58433.455 311.83615 311.83615 45694.691 45694.691 -1142.1909 -1142.1909 Loop time of 232.895 on 1 procs for 1000 steps with 8000 atoms Performance: 0.371 ns/day, 64.693 hours/ns, 4.294 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.36 | 232.36 | 232.36 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.37665 | 0.37665 | 0.37665 | 0.0 | 0.16 Other | | 0.03541 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915846242011, Press = 1.7277771364282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58111.032 -58111.032 -58433.455 -58433.455 311.83615 311.83615 45694.691 45694.691 -1142.1909 -1142.1909 65000 -58117.989 -58117.989 -58441.478 -58441.478 312.8663 312.8663 45668.63 45668.63 906.10507 906.10507 Loop time of 232.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.371 ns/day, 64.684 hours/ns, 4.294 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.37 | 232.37 | 232.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082174 | 0.082174 | 0.082174 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.37993 | 0.37993 | 0.37993 | 0.0 | 0.16 Other | | 0.03484 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919317140002, Press = -1.21502271186421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58117.989 -58117.989 -58441.478 -58441.478 312.8663 312.8663 45668.63 45668.63 906.10507 906.10507 66000 -58110.975 -58110.975 -58434.217 -58434.217 312.6271 312.6271 45690.94 45690.94 -744.95624 -744.95624 Loop time of 231.965 on 1 procs for 1000 steps with 8000 atoms Performance: 0.372 ns/day, 64.435 hours/ns, 4.311 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.45 | 231.45 | 231.45 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.05 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.35429 | 0.35429 | 0.35429 | 0.0 | 0.15 Other | | 0.03526 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908618692875, Press = 0.0402611101879091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58110.975 -58110.975 -58434.217 -58434.217 312.6271 312.6271 45690.94 45690.94 -744.95624 -744.95624 67000 -58117.252 -58117.252 -58435.574 -58435.574 307.86942 307.86942 45666.623 45666.623 1174.2387 1174.2387 Loop time of 237.629 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 66.008 hours/ns, 4.208 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.12 | 237.12 | 237.12 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083193 | 0.083193 | 0.083193 | 0.0 | 0.04 Output | 7.76e-05 | 7.76e-05 | 7.76e-05 | 0.0 | 0.00 Modify | 0.39383 | 0.39383 | 0.39383 | 0.0 | 0.17 Other | | 0.03518 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.900267491004, Press = -0.57981270208396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58117.252 -58117.252 -58435.574 -58435.574 307.86942 307.86942 45666.623 45666.623 1174.2387 1174.2387 68000 -58106.892 -58106.892 -58429.453 -58429.453 311.96938 311.96938 45708.618 45708.618 -2193.9743 -2193.9743 Loop time of 235.774 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.493 hours/ns, 4.241 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.22 | 235.22 | 235.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08587 | 0.08587 | 0.08587 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.39354 | 0.39354 | 0.39354 | 0.0 | 0.17 Other | | 0.07523 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908078041614, Press = -0.244236911828558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58106.892 -58106.892 -58429.453 -58429.453 311.96938 311.96938 45708.618 45708.618 -2193.9743 -2193.9743 69000 -58112.411 -58112.411 -58434.888 -58434.888 311.88693 311.88693 45632.226 45632.226 4650.5241 4650.5241 Loop time of 237.871 on 1 procs for 1000 steps with 8000 atoms Performance: 0.363 ns/day, 66.075 hours/ns, 4.204 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.4 | 237.4 | 237.4 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082925 | 0.082925 | 0.082925 | 0.0 | 0.03 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.35326 | 0.35326 | 0.35326 | 0.0 | 0.15 Other | | 0.03509 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915049221408, Press = -0.31754540805744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58112.411 -58112.411 -58434.888 -58434.888 311.88693 311.88693 45632.226 45632.226 4650.5241 4650.5241 70000 -58110.161 -58110.161 -58435.273 -58435.273 314.43668 314.43668 45721.689 45721.689 -3718.7731 -3718.7731 Loop time of 236.038 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.566 hours/ns, 4.237 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.58 | 235.58 | 235.58 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083788 | 0.083788 | 0.083788 | 0.0 | 0.04 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.33387 | 0.33387 | 0.33387 | 0.0 | 0.14 Other | | 0.04028 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945859244939, Press = -0.65452657762799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58110.161 -58110.161 -58435.273 -58435.273 314.43668 314.43668 45721.689 45721.689 -3718.7731 -3718.7731 71000 -58110.533 -58110.533 -58435.335 -58435.335 314.13659 314.13659 45655.491 45655.491 2421.7419 2421.7419 Loop time of 219.844 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.068 hours/ns, 4.549 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.41 | 219.41 | 219.41 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083653 | 0.083653 | 0.083653 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.31231 | 0.31231 | 0.31231 | 0.0 | 0.14 Other | | 0.03529 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.949673565447, Press = 0.0813779723046064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58110.533 -58110.533 -58435.335 -58435.335 314.13659 314.13659 45655.491 45655.491 2421.7419 2421.7419 72000 -58113.548 -58113.548 -58438.739 -58438.739 314.51214 314.51214 45700.869 45700.869 -2157.5467 -2157.5467 Loop time of 229.801 on 1 procs for 1000 steps with 8000 atoms Performance: 0.376 ns/day, 63.834 hours/ns, 4.352 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.35 | 229.35 | 229.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082037 | 0.082037 | 0.082037 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.33866 | 0.33866 | 0.33866 | 0.0 | 0.15 Other | | 0.03527 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.977404119173, Press = -0.932382682286548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58113.548 -58113.548 -58438.739 -58438.739 314.51214 314.51214 45700.869 45700.869 -2157.5467 -2157.5467 73000 -58108.045 -58108.045 -58432.835 -58432.835 314.12456 314.12456 45665.44 45665.44 1738.241 1738.241 Loop time of 214.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.403 ns/day, 59.613 hours/ns, 4.660 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.1 | 214.1 | 214.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.05 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.37062 | 0.37062 | 0.37062 | 0.0 | 0.17 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.980891412627, Press = 0.405970606075629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58108.045 -58108.045 -58432.835 -58432.835 314.12456 314.12456 45665.44 45665.44 1738.241 1738.241 74000 -58116.817 -58116.817 -58435.812 -58435.812 308.52026 308.52026 45705.6 45705.6 -2452.0588 -2452.0588 Loop time of 214.592 on 1 procs for 1000 steps with 8000 atoms Performance: 0.403 ns/day, 59.609 hours/ns, 4.660 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.16 | 214.16 | 214.16 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084457 | 0.084457 | 0.084457 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.31501 | 0.31501 | 0.31501 | 0.0 | 0.15 Other | | 0.03545 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.985182991547, Press = -1.94820059548593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58116.817 -58116.817 -58435.812 -58435.812 308.52026 308.52026 45705.6 45705.6 -2452.0588 -2452.0588 75000 -58114.485 -58114.485 -58436.916 -58436.916 311.84334 311.84334 45662.995 45662.995 1556.9918 1556.9918 Loop time of 213.298 on 1 procs for 1000 steps with 8000 atoms Performance: 0.405 ns/day, 59.249 hours/ns, 4.688 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.84 | 212.84 | 212.84 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089376 | 0.089376 | 0.089376 | 0.0 | 0.04 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.332 | 0.332 | 0.332 | 0.0 | 0.16 Other | | 0.03535 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.998765444435, Press = 1.29414174974396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58114.485 -58114.485 -58436.916 -58436.916 311.84334 311.84334 45662.995 45662.995 1556.9918 1556.9918 76000 -58114.296 -58114.296 -58437.523 -58437.523 312.61271 312.61271 45681.936 45681.936 -251.03178 -251.03178 Loop time of 205.403 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 57.056 hours/ns, 4.868 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.93 | 204.93 | 204.93 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082078 | 0.082078 | 0.082078 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.35058 | 0.35058 | 0.35058 | 0.0 | 0.17 Other | | 0.03507 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.012932232927, Press = -1.07375900747063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58114.296 -58114.296 -58437.523 -58437.523 312.61271 312.61271 45681.936 45681.936 -251.03178 -251.03178 77000 -58108.153 -58108.153 -58438.752 -58438.752 319.74301 319.74301 45685.47 45685.47 -334.16643 -334.16643 Loop time of 197.815 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.949 hours/ns, 5.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.39 | 197.39 | 197.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082331 | 0.082331 | 0.082331 | 0.0 | 0.04 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.30996 | 0.30996 | 0.30996 | 0.0 | 0.16 Other | | 0.03735 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.036142444183, Press = 0.267087743745461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58108.153 -58108.153 -58438.752 -58438.752 319.74301 319.74301 45685.47 45685.47 -334.16643 -334.16643 78000 -58108.642 -58108.642 -58435.58 -58435.58 316.20184 316.20184 45674.218 45674.218 733.20786 733.20786 Loop time of 197.536 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.871 hours/ns, 5.062 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.11 | 197.11 | 197.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083422 | 0.083422 | 0.083422 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.31083 | 0.31083 | 0.31083 | 0.0 | 0.16 Other | | 0.0356 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.041331063184, Press = -0.85534121128731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58108.642 -58108.642 -58435.58 -58435.58 316.20184 316.20184 45674.218 45674.218 733.20786 733.20786 79000 -58112.954 -58112.954 -58437.865 -58437.865 314.24263 314.24263 45704.988 45704.988 -2315.581 -2315.581 Loop time of 196.539 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.594 hours/ns, 5.088 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.11 | 196.11 | 196.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08165 | 0.08165 | 0.08165 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.30836 | 0.30836 | 0.30836 | 0.0 | 0.16 Other | | 0.03592 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.047861273309, Press = 0.685479828178638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58112.954 -58112.954 -58437.865 -58437.865 314.24263 314.24263 45704.988 45704.988 -2315.581 -2315.581 80000 -58108.353 -58108.353 -58436.04 -58436.04 316.92667 316.92667 45640.827 45640.827 3923.1047 3923.1047 Loop time of 194.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.014 hours/ns, 5.143 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.03 | 194.03 | 194.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080863 | 0.080863 | 0.080863 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.30775 | 0.30775 | 0.30775 | 0.0 | 0.16 Other | | 0.03453 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.058193367148, Press = -1.38217386572225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58108.353 -58108.353 -58436.04 -58436.04 316.92667 316.92667 45640.827 45640.827 3923.1047 3923.1047 81000 -58110.834 -58110.834 -58435.957 -58435.957 314.44737 314.44737 45707.163 45707.163 -2439.5617 -2439.5617 Loop time of 189.648 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.680 hours/ns, 5.273 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.23 | 189.23 | 189.23 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080421 | 0.080421 | 0.080421 | 0.0 | 0.04 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.30486 | 0.30486 | 0.30486 | 0.0 | 0.16 Other | | 0.03432 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191972 Ave neighs/atom = 273.99650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.064069946398, Press = 0.263503299389412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58110.834 -58110.834 -58435.957 -58435.957 314.44737 314.44737 45707.163 45707.163 -2439.5617 -2439.5617 82000 -58115.07 -58115.07 -58437.263 -58437.263 311.61226 311.61226 45654.983 45654.983 2371.2003 2371.2003 Loop time of 207.531 on 1 procs for 1000 steps with 8000 atoms Performance: 0.416 ns/day, 57.647 hours/ns, 4.819 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.09 | 207.09 | 207.09 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080688 | 0.080688 | 0.080688 | 0.0 | 0.04 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.32376 | 0.32376 | 0.32376 | 0.0 | 0.16 Other | | 0.034 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.08449244623, Press = -0.342202874912484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -58115.07 -58115.07 -58437.263 -58437.263 311.61226 311.61226 45654.983 45654.983 2371.2003 2371.2003 83000 -58105.715 -58105.715 -58432.324 -58432.324 315.88397 315.88397 45710.726 45710.726 -2514.541 -2514.541 Loop time of 256.984 on 1 procs for 1000 steps with 8000 atoms Performance: 0.336 ns/day, 71.384 hours/ns, 3.891 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.5 | 256.5 | 256.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082367 | 0.082367 | 0.082367 | 0.0 | 0.03 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.37058 | 0.37058 | 0.37058 | 0.0 | 0.14 Other | | 0.03511 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.096511879336, Press = -0.318361910226403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -58105.715 -58105.715 -58432.324 -58432.324 315.88397 315.88397 45710.726 45710.726 -2514.541 -2514.541 84000 -58110.991 -58110.991 -58438.628 -58438.628 316.87828 316.87828 45646.975 45646.975 3064.0238 3064.0238 Loop time of 254.962 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.823 hours/ns, 3.922 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.32 | 254.32 | 254.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14522 | 0.14522 | 0.14522 | 0.0 | 0.06 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.46075 | 0.46075 | 0.46075 | 0.0 | 0.18 Other | | 0.03559 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 45680.6710689796 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0