# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121123313904*${_u_distance} variable latticeconst_converted equal 3.518121123313904*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5181211233139 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473976 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4051709683 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4051709683*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4051709683 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17369.826 -17369.826 -17542.035 -17542.035 333.15 333.15 43544.405 43544.405 4224.1911 4224.1911 1000 -17190.484 -17190.484 -17362.947 -17362.947 333.64127 333.64127 43982.418 43982.418 -1544.2591 -1544.2591 Loop time of 80.867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.463 hours/ns, 12.366 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.109 | 80.109 | 80.109 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21667 | 0.21667 | 0.21667 | 0.0 | 0.27 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.49817 | 0.49817 | 0.49817 | 0.0 | 0.62 Other | | 0.04262 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17190.484 -17190.484 -17362.947 -17362.947 333.64127 333.64127 43982.418 43982.418 -1544.2591 -1544.2591 2000 -17200.786 -17200.786 -17368.453 -17368.453 324.36457 324.36457 43887.823 43887.823 1451.8301 1451.8301 Loop time of 82.9823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.051 hours/ns, 12.051 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.357 | 82.357 | 82.357 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18773 | 0.18773 | 0.18773 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35501 | 0.35501 | 0.35501 | 0.0 | 0.43 Other | | 0.08266 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32868e+06 ave 1.32868e+06 max 1.32868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328682 Ave neighs/atom = 332.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17200.786 -17200.786 -17368.453 -17368.453 324.36457 324.36457 43887.823 43887.823 1451.8301 1451.8301 3000 -17199.342 -17199.342 -17370.283 -17370.283 330.69672 330.69672 43925.876 43925.876 -150.80651 -150.80651 Loop time of 90.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.065 hours/ns, 11.082 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.524 | 89.524 | 89.524 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.14 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.55845 | 0.55845 | 0.55845 | 0.0 | 0.62 Other | | 0.02287 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33268e+06 ave 1.33268e+06 max 1.33268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332678 Ave neighs/atom = 333.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17199.342 -17199.342 -17370.283 -17370.283 330.69672 330.69672 43925.876 43925.876 -150.80651 -150.80651 4000 -17195.87 -17195.87 -17367.984 -17367.984 332.96613 332.96613 43920.844 43920.844 243.36544 243.36544 Loop time of 87.8347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.399 hours/ns, 11.385 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.262 | 87.262 | 87.262 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36044 | 0.36044 | 0.36044 | 0.0 | 0.41 Other | | 0.04309 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32989e+06 ave 1.32989e+06 max 1.32989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329890 Ave neighs/atom = 332.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17195.87 -17195.87 -17367.984 -17367.984 332.96613 332.96613 43920.844 43920.844 243.36544 243.36544 5000 -17202.009 -17202.009 -17372.321 -17372.321 329.47937 329.47937 43932.306 43932.306 -432.27104 -432.27104 Loop time of 91.1117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.309 hours/ns, 10.976 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.335 | 90.335 | 90.335 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23759 | 0.23759 | 0.23759 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49582 | 0.49582 | 0.49582 | 0.0 | 0.54 Other | | 0.0431 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33107e+06 ave 1.33107e+06 max 1.33107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331068 Ave neighs/atom = 332.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.855402826189, Press = 1646.78765040291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17202.009 -17202.009 -17372.321 -17372.321 329.47937 329.47937 43932.306 43932.306 -432.27104 -432.27104 6000 -17197.217 -17197.217 -17365.546 -17365.546 325.64392 325.64392 43949.647 43949.647 -526.49569 -526.49569 Loop time of 87.0866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.191 hours/ns, 11.483 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.559 | 86.559 | 86.559 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35587 | 0.35587 | 0.35587 | 0.0 | 0.41 Other | | 0.043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33013e+06 ave 1.33013e+06 max 1.33013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330126 Ave neighs/atom = 332.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769089105819, Press = 32.6854900004692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17197.217 -17197.217 -17365.546 -17365.546 325.64392 325.64392 43949.647 43949.647 -526.49569 -526.49569 7000 -17201.659 -17201.659 -17371.408 -17371.408 328.39117 328.39117 43902.676 43902.676 642.38647 642.38647 Loop time of 84.6797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.522 hours/ns, 11.809 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.966 | 83.966 | 83.966 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24583 | 0.24583 | 0.24583 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44487 | 0.44487 | 0.44487 | 0.0 | 0.53 Other | | 0.02301 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33025e+06 ave 1.33025e+06 max 1.33025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330246 Ave neighs/atom = 332.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.089049227271, Press = 50.3973200256159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17201.659 -17201.659 -17371.408 -17371.408 328.39117 328.39117 43902.676 43902.676 642.38647 642.38647 8000 -17198.693 -17198.693 -17367.918 -17367.918 327.37711 327.37711 43931.86 43931.86 -336.22475 -336.22475 Loop time of 81.5379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.649 hours/ns, 12.264 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.005 | 81.005 | 81.005 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32066 | 0.32066 | 0.32066 | 0.0 | 0.39 Other | | 0.06319 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33153e+06 ave 1.33153e+06 max 1.33153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331534 Ave neighs/atom = 332.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775659496887, Press = 20.1931979912804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17198.693 -17198.693 -17367.918 -17367.918 327.37711 327.37711 43931.86 43931.86 -336.22475 -336.22475 9000 -17200.621 -17200.621 -17372.257 -17372.257 332.04065 332.04065 43900.802 43900.802 885.51536 885.51536 Loop time of 80.3197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.647 | 79.647 | 79.647 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19491 | 0.19491 | 0.19491 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45471 | 0.45471 | 0.45471 | 0.0 | 0.57 Other | | 0.02293 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33019e+06 ave 1.33019e+06 max 1.33019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330190 Ave neighs/atom = 332.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881969970015, Press = 28.8792593834016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17200.621 -17200.621 -17372.257 -17372.257 332.04065 332.04065 43900.802 43900.802 885.51536 885.51536 10000 -17196.094 -17196.094 -17368.038 -17368.038 332.63735 332.63735 43961.347 43961.347 -1298.2039 -1298.2039 Loop time of 86.3509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.986 hours/ns, 11.581 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.688 | 85.688 | 85.688 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41496 | 0.41496 | 0.41496 | 0.0 | 0.48 Other | | 0.1028 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33173e+06 ave 1.33173e+06 max 1.33173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331728 Ave neighs/atom = 332.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683331197707, Press = 4.39246757842673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17196.094 -17196.094 -17368.038 -17368.038 332.63735 332.63735 43961.347 43961.347 -1298.2039 -1298.2039 11000 -17194.778 -17194.778 -17371.662 -17371.662 342.19291 342.19291 43896.333 43896.333 1054.7532 1054.7532 Loop time of 89.7756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.938 hours/ns, 11.139 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.999 | 88.999 | 88.999 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26819 | 0.26819 | 0.26819 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46518 | 0.46518 | 0.46518 | 0.0 | 0.52 Other | | 0.04322 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32922e+06 ave 1.32922e+06 max 1.32922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329220 Ave neighs/atom = 332.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768408194292, Press = 22.4760228279164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17194.778 -17194.778 -17371.662 -17371.662 342.19291 342.19291 43896.333 43896.333 1054.7532 1054.7532 12000 -17197.209 -17197.209 -17370.753 -17370.753 335.7329 335.7329 43946.245 43946.245 -844.04381 -844.04381 Loop time of 91.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.494 hours/ns, 10.896 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.979 | 90.979 | 90.979 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20082 | 0.20082 | 0.20082 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53621 | 0.53621 | 0.53621 | 0.0 | 0.58 Other | | 0.06286 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33174e+06 ave 1.33174e+06 max 1.33174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331736 Ave neighs/atom = 332.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897533594457, Press = 8.31636261506535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17197.209 -17197.209 -17370.753 -17370.753 335.7329 335.7329 43946.245 43946.245 -844.04381 -844.04381 13000 -17200.177 -17200.177 -17372.647 -17372.647 333.65486 333.65486 43904.284 43904.284 645.00245 645.00245 Loop time of 89.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.981 hours/ns, 11.119 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.255 | 89.255 | 89.255 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17845 | 0.17845 | 0.17845 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42764 | 0.42764 | 0.42764 | 0.0 | 0.48 Other | | 0.07125 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32896e+06 ave 1.32896e+06 max 1.32896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328956 Ave neighs/atom = 332.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081870198278, Press = 13.9773506151211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17200.177 -17200.177 -17372.647 -17372.647 333.65486 333.65486 43904.284 43904.284 645.00245 645.00245 14000 -17189.856 -17189.856 -17364.452 -17364.452 337.76771 337.76771 43968.062 43968.062 -1161.8872 -1161.8872 Loop time of 96.7161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.866 hours/ns, 10.340 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96 | 96 | 96 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48518 | 0.48518 | 0.48518 | 0.0 | 0.50 Other | | 0.06304 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33128e+06 ave 1.33128e+06 max 1.33128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331276 Ave neighs/atom = 332.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2911297024, Press = 2.73130735952698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17189.856 -17189.856 -17364.452 -17364.452 337.76771 337.76771 43968.062 43968.062 -1161.8872 -1161.8872 15000 -17201.593 -17201.593 -17369.306 -17369.306 324.45128 324.45128 43872.534 43872.534 1870.9293 1870.9293 Loop time of 103.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.830 hours/ns, 9.635 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.79 | 102.79 | 102.79 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3004 | 0.3004 | 0.3004 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.65718 | 0.65718 | 0.65718 | 0.0 | 0.63 Other | | 0.04347 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32979e+06 ave 1.32979e+06 max 1.32979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329790 Ave neighs/atom = 332.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298990052313, Press = 11.7429339577686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17201.593 -17201.593 -17369.306 -17369.306 324.45128 324.45128 43872.534 43872.534 1870.9293 1870.9293 16000 -17196.429 -17196.429 -17370.519 -17370.519 336.7897 336.7897 44018.174 44018.174 -3442.1035 -3442.1035 Loop time of 105.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.209 hours/ns, 9.510 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.24 | 104.24 | 104.24 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32899 | 0.32899 | 0.32899 | 0.0 | 0.31 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.54708 | 0.54708 | 0.54708 | 0.0 | 0.52 Other | | 0.03331 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33269e+06 ave 1.33269e+06 max 1.33269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332690 Ave neighs/atom = 333.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.414864322694, Press = 5.12012316588325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17196.429 -17196.429 -17370.519 -17370.519 336.7897 336.7897 44018.174 44018.174 -3442.1035 -3442.1035 17000 -17198.049 -17198.049 -17371.056 -17371.056 334.69306 334.69306 43874.351 43874.351 1970.4138 1970.4138 Loop time of 103.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.765 hours/ns, 9.657 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.79 | 102.79 | 102.79 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24126 | 0.24126 | 0.24126 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50515 | 0.50515 | 0.50515 | 0.0 | 0.49 Other | | 0.0229 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32628e+06 ave 1.32628e+06 max 1.32628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326278 Ave neighs/atom = 331.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.509390443397, Press = 6.33564143967534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17198.049 -17198.049 -17371.056 -17371.056 334.69306 334.69306 43874.351 43874.351 1970.4138 1970.4138 18000 -17199.245 -17199.245 -17370.638 -17370.638 331.5718 331.5718 43933.405 43933.405 -294.95484 -294.95484 Loop time of 105.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.274 hours/ns, 9.489 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.62 | 104.62 | 104.62 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18803 | 0.18803 | 0.18803 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51467 | 0.51467 | 0.51467 | 0.0 | 0.49 Other | | 0.06314 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33305e+06 ave 1.33305e+06 max 1.33305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333054 Ave neighs/atom = 333.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.668782388834, Press = 7.57451082107444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17199.245 -17199.245 -17370.638 -17370.638 331.5718 331.5718 43933.405 43933.405 -294.95484 -294.95484 19000 -17193.54 -17193.54 -17370.416 -17370.416 342.17834 342.17834 43916.532 43916.532 335.07798 335.07798 Loop time of 102.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.599 hours/ns, 9.713 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.11 | 102.11 | 102.11 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.15 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.56218 | 0.56218 | 0.56218 | 0.0 | 0.55 Other | | 0.1333 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33015e+06 ave 1.33015e+06 max 1.33015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330146 Ave neighs/atom = 332.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.683020372451, Press = 6.5163518745257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17193.54 -17193.54 -17370.416 -17370.416 342.17834 342.17834 43916.532 43916.532 335.07798 335.07798 20000 -17198.424 -17198.424 -17369.693 -17369.693 331.33267 331.33267 43951.529 43951.529 -1010.7347 -1010.7347 Loop time of 100.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.020 hours/ns, 9.914 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.21 | 100.21 | 100.21 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17718 | 0.17718 | 0.17718 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45905 | 0.45905 | 0.45905 | 0.0 | 0.46 Other | | 0.02306 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33054e+06 ave 1.33054e+06 max 1.33054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330544 Ave neighs/atom = 332.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.635239423002, Press = 5.75793326886737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17198.424 -17198.424 -17369.693 -17369.693 331.33267 331.33267 43951.529 43951.529 -1010.7347 -1010.7347 21000 -17200.565 -17200.565 -17372.933 -17372.933 333.45735 333.45735 43898.469 43898.469 765.77759 765.77759 Loop time of 99.3115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.587 hours/ns, 10.069 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.715 | 98.715 | 98.715 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18791 | 0.18791 | 0.18791 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32539 | 0.32539 | 0.32539 | 0.0 | 0.33 Other | | 0.08293 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32872e+06 ave 1.32872e+06 max 1.32872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328724 Ave neighs/atom = 332.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605705266613, Press = 3.97500903056054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17200.565 -17200.565 -17372.933 -17372.933 333.45735 333.45735 43898.469 43898.469 765.77759 765.77759 22000 -17193.528 -17193.528 -17368.057 -17368.057 337.6389 337.6389 43952.111 43952.111 -855.18562 -855.18562 Loop time of 100.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.901 hours/ns, 9.956 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.541 | 99.541 | 99.541 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23768 | 0.23768 | 0.23768 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58235 | 0.58235 | 0.58235 | 0.0 | 0.58 Other | | 0.08324 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33158e+06 ave 1.33158e+06 max 1.33158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331582 Ave neighs/atom = 332.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.703382235688, Press = 8.13047751262184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17193.528 -17193.528 -17368.057 -17368.057 337.6389 337.6389 43952.111 43952.111 -855.18562 -855.18562 23000 -17200.017 -17200.017 -17370.352 -17370.352 329.52451 329.52451 43915.494 43915.494 310.59406 310.59406 Loop time of 97.2594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.017 hours/ns, 10.282 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.281 | 96.281 | 96.281 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20861 | 0.20861 | 0.20861 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.66632 | 0.66632 | 0.66632 | 0.0 | 0.69 Other | | 0.1034 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32975e+06 ave 1.32975e+06 max 1.32975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329750 Ave neighs/atom = 332.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.771787088699, Press = 0.138775699719328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17200.017 -17200.017 -17370.352 -17370.352 329.52451 329.52451 43915.494 43915.494 310.59406 310.59406 24000 -17193.894 -17193.894 -17367.422 -17367.422 335.70247 335.70247 43925.094 43925.094 225.12539 225.12539 Loop time of 97.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.165 hours/ns, 10.225 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.844 | 96.844 | 96.844 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18875 | 0.18875 | 0.18875 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63863 | 0.63863 | 0.63863 | 0.0 | 0.65 Other | | 0.1236 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33062e+06 ave 1.33062e+06 max 1.33062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330618 Ave neighs/atom = 332.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.806491254186, Press = 6.94712511997359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17193.894 -17193.894 -17367.422 -17367.422 335.70247 335.70247 43925.094 43925.094 225.12539 225.12539 25000 -17198.585 -17198.585 -17371.599 -17371.599 334.7057 334.7057 43943.245 43943.245 -736.34049 -736.34049 Loop time of 90.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.278 hours/ns, 10.989 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.218 | 90.218 | 90.218 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5266 | 0.5266 | 0.5266 | 0.0 | 0.58 Other | | 0.08622 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33103e+06 ave 1.33103e+06 max 1.33103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331032 Ave neighs/atom = 332.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.714409461394, Press = 2.45150754617287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17198.585 -17198.585 -17371.599 -17371.599 334.7057 334.7057 43943.245 43943.245 -736.34049 -736.34049 26000 -17197.97 -17197.97 -17368.631 -17368.631 330.15415 330.15415 43898.589 43898.589 1015.472 1015.472 Loop time of 91.4083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.391 hours/ns, 10.940 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.771 | 90.771 | 90.771 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17858 | 0.17858 | 0.17858 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41586 | 0.41586 | 0.41586 | 0.0 | 0.45 Other | | 0.04284 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32965e+06 ave 1.32965e+06 max 1.32965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329646 Ave neighs/atom = 332.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.703676081478, Press = 4.56878979377709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17197.97 -17197.97 -17368.631 -17368.631 330.15415 330.15415 43898.589 43898.589 1015.472 1015.472 27000 -17194.695 -17194.695 -17366.872 -17366.872 333.08699 333.08699 43939.194 43939.194 -544.98154 -544.98154 Loop time of 88.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.639 hours/ns, 11.274 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.063 | 88.063 | 88.063 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42712 | 0.42712 | 0.42712 | 0.0 | 0.48 Other | | 0.06293 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33212e+06 ave 1.33212e+06 max 1.33212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332116 Ave neighs/atom = 333.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.724782554618, Press = 3.95771987065553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17194.695 -17194.695 -17366.872 -17366.872 333.08699 333.08699 43939.194 43939.194 -544.98154 -544.98154 28000 -17201.946 -17201.946 -17373.505 -17373.505 331.89219 331.89219 43914.063 43914.063 162.86626 162.86626 Loop time of 86.8494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.125 hours/ns, 11.514 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.151 | 86.151 | 86.151 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17882 | 0.17882 | 0.17882 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46663 | 0.46663 | 0.46663 | 0.0 | 0.54 Other | | 0.0533 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3292e+06 ave 1.3292e+06 max 1.3292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329204 Ave neighs/atom = 332.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.73283104663, Press = 3.11437281835372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17201.946 -17201.946 -17373.505 -17373.505 331.89219 331.89219 43914.063 43914.063 162.86626 162.86626 29000 -17197.224 -17197.224 -17369.767 -17369.767 333.7964 333.7964 43925.359 43925.359 56.911147 56.911147 Loop time of 89.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.813 hours/ns, 11.195 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.464 | 88.464 | 88.464 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20162 | 0.20162 | 0.20162 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50619 | 0.50619 | 0.50619 | 0.0 | 0.57 Other | | 0.1534 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33074e+06 ave 1.33074e+06 max 1.33074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330738 Ave neighs/atom = 332.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.693584906982, Press = 3.5822438165076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17197.224 -17197.224 -17369.767 -17369.767 333.7964 333.7964 43925.359 43925.359 56.911147 56.911147 30000 -17202.859 -17202.859 -17372.077 -17372.077 327.36301 327.36301 43927.912 43927.912 -384.79389 -384.79389 Loop time of 88.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.571 hours/ns, 11.305 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.664 | 87.664 | 87.664 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22877 | 0.22877 | 0.22877 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50045 | 0.50045 | 0.50045 | 0.0 | 0.57 Other | | 0.06298 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33065e+06 ave 1.33065e+06 max 1.33065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330648 Ave neighs/atom = 332.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.675704618629, Press = 3.1458002714458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17202.859 -17202.859 -17372.077 -17372.077 327.36301 327.36301 43927.912 43927.912 -384.79389 -384.79389 31000 -17195.716 -17195.716 -17365.484 -17365.484 328.42742 328.42742 43908.386 43908.386 890.61392 890.61392 Loop time of 87.2848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.246 hours/ns, 11.457 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.539 | 86.539 | 86.539 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56534 | 0.56534 | 0.56534 | 0.0 | 0.65 Other | | 0.04302 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32971e+06 ave 1.32971e+06 max 1.32971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329708 Ave neighs/atom = 332.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.674813034537, Press = 2.62397921973477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17195.716 -17195.716 -17365.484 -17365.484 328.42742 328.42742 43908.386 43908.386 890.61392 890.61392 32000 -17200.619 -17200.619 -17372.471 -17372.471 332.45896 332.45896 43968.829 43968.829 -1777.5083 -1777.5083 Loop time of 83.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.247 hours/ns, 11.949 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.137 | 83.137 | 83.137 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12727 | 0.12727 | 0.12727 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40023 | 0.40023 | 0.40023 | 0.0 | 0.48 Other | | 0.02258 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33189e+06 ave 1.33189e+06 max 1.33189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331892 Ave neighs/atom = 332.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654684748258, Press = 3.20110546667174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17200.619 -17200.619 -17372.471 -17372.471 332.45896 332.45896 43968.829 43968.829 -1777.5083 -1777.5083 33000 -17198.317 -17198.317 -17372.253 -17372.253 336.48975 336.48975 43878.859 43878.859 1646.073 1646.073 Loop time of 75.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.001 hours/ns, 13.227 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.009 | 75.009 | 75.009 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20031 | 0.20031 | 0.20031 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35005 | 0.35005 | 0.35005 | 0.0 | 0.46 Other | | 0.04319 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32794e+06 ave 1.32794e+06 max 1.32794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327938 Ave neighs/atom = 331.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.705758380571, Press = 1.55294786773286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17198.317 -17198.317 -17372.253 -17372.253 336.48975 336.48975 43878.859 43878.859 1646.073 1646.073 34000 -17201.15 -17201.15 -17372.835 -17372.835 332.13688 332.13688 43975.695 43975.695 -2008.5949 -2008.5949 Loop time of 76.5628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.267 hours/ns, 13.061 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.92 | 75.92 | 75.92 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22631 | 0.22631 | 0.22631 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 0.49 Other | | 0.04082 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3324e+06 ave 1.3324e+06 max 1.3324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332402 Ave neighs/atom = 333.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.75013536964, Press = 4.18962441609022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17201.15 -17201.15 -17372.835 -17372.835 332.13688 332.13688 43975.695 43975.695 -2008.5949 -2008.5949 35000 -17191.895 -17191.895 -17369.614 -17369.614 343.80959 343.80959 43893.089 43893.089 1357.4679 1357.4679 Loop time of 76.6888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.302 hours/ns, 13.040 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.046 | 76.046 | 76.046 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28449 | 0.28449 | 0.28449 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31526 | 0.31526 | 0.31526 | 0.0 | 0.41 Other | | 0.04295 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32708e+06 ave 1.32708e+06 max 1.32708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327082 Ave neighs/atom = 331.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.77728722503, Press = 0.861550449927608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17191.895 -17191.895 -17369.614 -17369.614 343.80959 343.80959 43893.089 43893.089 1357.4679 1357.4679 36000 -17197.132 -17197.132 -17367.559 -17367.559 329.70209 329.70209 43936.359 43936.359 -302.94252 -302.94252 Loop time of 89.3351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.815 hours/ns, 11.194 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.667 | 88.667 | 88.667 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21108 | 0.21108 | 0.21108 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41434 | 0.41434 | 0.41434 | 0.0 | 0.46 Other | | 0.04293 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33189e+06 ave 1.33189e+06 max 1.33189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331888 Ave neighs/atom = 332.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.793808642201, Press = 2.98853790155268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17197.132 -17197.132 -17367.559 -17367.559 329.70209 329.70209 43936.359 43936.359 -302.94252 -302.94252 37000 -17201.675 -17201.675 -17372.078 -17372.078 329.65519 329.65519 43919.33 43919.33 -16.41303 -16.41303 Loop time of 91.1669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.324 hours/ns, 10.969 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.507 | 90.507 | 90.507 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40881 | 0.40881 | 0.40881 | 0.0 | 0.45 Other | | 0.1033 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33016e+06 ave 1.33016e+06 max 1.33016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330160 Ave neighs/atom = 332.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.778996196686, Press = 2.28588162330037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17201.675 -17201.675 -17372.078 -17372.078 329.65519 329.65519 43919.33 43919.33 -16.41303 -16.41303 38000 -17197.095 -17197.095 -17370.674 -17370.674 335.80117 335.80117 43924.226 43924.226 129.22546 129.22546 Loop time of 90.5868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.163 hours/ns, 11.039 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.746 | 89.746 | 89.746 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23078 | 0.23078 | 0.23078 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54708 | 0.54708 | 0.54708 | 0.0 | 0.60 Other | | 0.06322 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33022e+06 ave 1.33022e+06 max 1.33022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330222 Ave neighs/atom = 332.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.740681800025, Press = 2.19448963067068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17197.095 -17197.095 -17370.674 -17370.674 335.80117 335.80117 43924.226 43924.226 129.22546 129.22546 39000 -17204.49 -17204.49 -17374.155 -17374.155 328.2276 328.2276 43908.925 43908.925 396.91897 396.91897 Loop time of 84.2799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.411 hours/ns, 11.865 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.509 | 83.509 | 83.509 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.209 | 0.209 | 0.209 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47904 | 0.47904 | 0.47904 | 0.0 | 0.57 Other | | 0.0832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33088e+06 ave 1.33088e+06 max 1.33088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330884 Ave neighs/atom = 332.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.663759442528, Press = 2.02157715002894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17204.49 -17204.49 -17374.155 -17374.155 328.2276 328.2276 43908.925 43908.925 396.91897 396.91897 40000 -17199.191 -17199.191 -17370.617 -17370.617 331.63594 331.63594 43935.425 43935.425 -486.66076 -486.66076 Loop time of 85.0374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.621 hours/ns, 11.760 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.386 | 84.386 | 84.386 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42043 | 0.42043 | 0.42043 | 0.0 | 0.49 Other | | 0.08297 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33075e+06 ave 1.33075e+06 max 1.33075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330754 Ave neighs/atom = 332.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.63491034322, Press = 2.19159480867649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17199.191 -17199.191 -17370.617 -17370.617 331.63594 331.63594 43935.425 43935.425 -486.66076 -486.66076 41000 -17201.971 -17201.971 -17372.266 -17372.266 329.44687 329.44687 43919.334 43919.334 7.2986059 7.2986059 Loop time of 84.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.605 hours/ns, 11.768 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.222 | 84.222 | 84.222 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.50626 | 0.50626 | 0.50626 | 0.0 | 0.60 Other | | 0.08325 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32999e+06 ave 1.32999e+06 max 1.32999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329992 Ave neighs/atom = 332.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.617773119691, Press = 1.09487663108184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17201.971 -17201.971 -17372.266 -17372.266 329.44687 329.44687 43919.334 43919.334 7.2986059 7.2986059 42000 -17196.777 -17196.777 -17369.556 -17369.556 334.25233 334.25233 43903.222 43903.222 849.66447 849.66447 Loop time of 84.5211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.478 hours/ns, 11.831 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.823 | 83.823 | 83.823 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45581 | 0.45581 | 0.45581 | 0.0 | 0.54 Other | | 0.08342 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33049e+06 ave 1.33049e+06 max 1.33049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330488 Ave neighs/atom = 332.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.642514102931, Press = 3.58301579468382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17196.777 -17196.777 -17369.556 -17369.556 334.25233 334.25233 43903.222 43903.222 849.66447 849.66447 43000 -17196.194 -17196.194 -17372.4 -17372.4 340.88127 340.88127 43954.665 43954.665 -1226.5716 -1226.5716 Loop time of 81.696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.693 hours/ns, 12.240 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.927 | 80.927 | 80.927 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17801 | 0.17801 | 0.17801 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52795 | 0.52795 | 0.52795 | 0.0 | 0.65 Other | | 0.06315 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33201e+06 ave 1.33201e+06 max 1.33201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332008 Ave neighs/atom = 333.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.646528723009, Press = 0.237681391808568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17196.194 -17196.194 -17372.4 -17372.4 340.88127 340.88127 43954.665 43954.665 -1226.5716 -1226.5716 44000 -17199.333 -17199.333 -17372.762 -17372.762 335.50962 335.50962 43893.787 43893.787 1014.9315 1014.9315 Loop time of 80.8124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.448 hours/ns, 12.374 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.128 | 80.128 | 80.128 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49442 | 0.49442 | 0.49442 | 0.0 | 0.61 Other | | 0.0228 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3293e+06 ave 1.3293e+06 max 1.3293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329298 Ave neighs/atom = 332.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.683842101053, Press = 2.94319709389675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17199.333 -17199.333 -17372.762 -17372.762 335.50962 335.50962 43893.787 43893.787 1014.9315 1014.9315 45000 -17193.076 -17193.076 -17368.199 -17368.199 338.78833 338.78833 43950.781 43950.781 -776.05039 -776.05039 Loop time of 79.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.098 hours/ns, 12.570 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.015 | 79.015 | 79.015 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31522 | 0.31522 | 0.31522 | 0.0 | 0.40 Other | | 0.06293 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33165e+06 ave 1.33165e+06 max 1.33165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331648 Ave neighs/atom = 332.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.702777863833, Press = 1.68781360305663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17193.076 -17193.076 -17368.199 -17368.199 338.78833 338.78833 43950.781 43950.781 -776.05039 -776.05039 46000 -17200.031 -17200.031 -17370.137 -17370.137 329.08109 329.08109 43903.939 43903.939 770.56022 770.56022 Loop time of 77.6791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.578 hours/ns, 12.873 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.942 | 76.942 | 76.942 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4658 | 0.4658 | 0.4658 | 0.0 | 0.60 Other | | 0.1034 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32956e+06 ave 1.32956e+06 max 1.32956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329556 Ave neighs/atom = 332.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.708692606546, Press = 1.79693180036722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17200.031 -17200.031 -17370.137 -17370.137 329.08109 329.08109 43903.939 43903.939 770.56022 770.56022 47000 -17196.307 -17196.307 -17368.069 -17368.069 332.28454 332.28454 43952.856 43952.856 -958.42048 -958.42048 Loop time of 78.1208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.700 hours/ns, 12.801 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.665 | 77.665 | 77.665 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25564 | 0.25564 | 0.25564 | 0.0 | 0.33 Other | | 0.04112 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33165e+06 ave 1.33165e+06 max 1.33165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331652 Ave neighs/atom = 332.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.68905504424, Press = 2.08369653393685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17196.307 -17196.307 -17368.069 -17368.069 332.28454 332.28454 43952.856 43952.856 -958.42048 -958.42048 48000 -17199.088 -17199.088 -17371.739 -17371.739 334.00604 334.00604 43901.068 43901.068 778.79622 778.79622 Loop time of 83.694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.248 hours/ns, 11.948 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.083 | 83.083 | 83.083 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16804 | 0.16804 | 0.16804 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 0.45 Other | | 0.06309 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32954e+06 ave 1.32954e+06 max 1.32954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329542 Ave neighs/atom = 332.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.643287824404, Press = 0.786308318919627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17199.088 -17199.088 -17371.739 -17371.739 334.00604 334.00604 43901.068 43901.068 778.79622 778.79622 49000 -17199.43 -17199.43 -17369.55 -17369.55 329.10721 329.10721 43955.478 43955.478 -1132.856 -1132.856 Loop time of 80.4064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.335 hours/ns, 12.437 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.711 | 79.711 | 79.711 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16818 | 0.16818 | 0.16818 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48412 | 0.48412 | 0.48412 | 0.0 | 0.60 Other | | 0.04304 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3312e+06 ave 1.3312e+06 max 1.3312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331202 Ave neighs/atom = 332.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.592000940693, Press = 3.59908606725738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17199.43 -17199.43 -17369.55 -17369.55 329.10721 329.10721 43955.478 43955.478 -1132.856 -1132.856 50000 -17200.866 -17200.866 -17371.452 -17371.452 330.00941 330.00941 43928.467 43928.467 -236.29686 -236.29686 Loop time of 77.4224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.506 hours/ns, 12.916 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.91 | 76.91 | 76.91 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30661 | 0.30661 | 0.30661 | 0.0 | 0.40 Other | | 0.06362 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32928e+06 ave 1.32928e+06 max 1.32928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329280 Ave neighs/atom = 332.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.606110094032, Press = 0.186179980887936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17200.866 -17200.866 -17371.452 -17371.452 330.00941 330.00941 43928.467 43928.467 -236.29686 -236.29686 51000 -17193.224 -17193.224 -17368.952 -17368.952 339.95801 339.95801 43911.967 43911.967 685.15322 685.15322 Loop time of 81.4004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.611 hours/ns, 12.285 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.548 | 80.548 | 80.548 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52025 | 0.52025 | 0.52025 | 0.0 | 0.64 Other | | 0.1634 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33044e+06 ave 1.33044e+06 max 1.33044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330444 Ave neighs/atom = 332.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.642726642651, Press = 2.77118733697812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17193.224 -17193.224 -17368.952 -17368.952 339.95801 339.95801 43911.967 43911.967 685.15322 685.15322 52000 -17194.687 -17194.687 -17369.087 -17369.087 337.38771 337.38771 43934.465 43934.465 -251.38885 -251.38885 Loop time of 82.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.930 hours/ns, 12.114 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.814 | 81.814 | 81.814 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2482 | 0.2482 | 0.2482 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42491 | 0.42491 | 0.42491 | 0.0 | 0.51 Other | | 0.06301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33118e+06 ave 1.33118e+06 max 1.33118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331176 Ave neighs/atom = 332.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.651705725626, Press = 0.779384176559172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17194.687 -17194.687 -17369.087 -17369.087 337.38771 337.38771 43934.465 43934.465 -251.38885 -251.38885 53000 -17199.902 -17199.902 -17370.925 -17370.925 330.856 330.856 43910.739 43910.739 480.81106 480.81106 Loop time of 78.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.856 hours/ns, 12.709 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.04 | 78.04 | 78.04 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22771 | 0.22771 | 0.22771 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35215 | 0.35215 | 0.35215 | 0.0 | 0.45 Other | | 0.06307 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32955e+06 ave 1.32955e+06 max 1.32955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329550 Ave neighs/atom = 332.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.650617772765, Press = 2.3323178689871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17199.902 -17199.902 -17370.925 -17370.925 330.856 330.856 43910.739 43910.739 480.81106 480.81106 54000 -17196.756 -17196.756 -17369.881 -17369.881 334.92112 334.92112 43938.496 43938.496 -589.95282 -589.95282 Loop time of 77.5469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.541 hours/ns, 12.895 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.921 | 76.921 | 76.921 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.46499 | 0.46499 | 0.46499 | 0.0 | 0.60 Other | | 0.0238 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3308e+06 ave 1.3308e+06 max 1.3308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330802 Ave neighs/atom = 332.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.675078029629, Press = 0.359938229752563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17196.756 -17196.756 -17369.881 -17369.881 334.92112 334.92112 43938.496 43938.496 -589.95282 -589.95282 55000 -17198.594 -17198.594 -17372.47 -17372.47 336.37504 336.37504 43880.299 43880.299 1575.2769 1575.2769 Loop time of 77.0416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.400 hours/ns, 12.980 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.285 | 76.285 | 76.285 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.49395 | 0.49395 | 0.49395 | 0.0 | 0.64 Other | | 0.09436 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32924e+06 ave 1.32924e+06 max 1.32924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329242 Ave neighs/atom = 332.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.679041018446, Press = 3.21328709822517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17198.594 -17198.594 -17372.47 -17372.47 336.37504 336.37504 43880.299 43880.299 1575.2769 1575.2769 56000 -17197.406 -17197.406 -17368.778 -17368.778 331.53026 331.53026 43969.98 43969.98 -1466.5166 -1466.5166 Loop time of 76.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.128 hours/ns, 13.147 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.434 | 75.434 | 75.434 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49596 | 0.49596 | 0.49596 | 0.0 | 0.65 Other | | 0.02313 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33217e+06 ave 1.33217e+06 max 1.33217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332166 Ave neighs/atom = 333.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.716791652315, Press = 0.396440780272377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17197.406 -17197.406 -17368.778 -17368.778 331.53026 331.53026 43969.98 43969.98 -1466.5166 -1466.5166 57000 -17195.539 -17195.539 -17370.643 -17370.643 338.7491 338.7491 43900.224 43900.224 1007.2997 1007.2997 Loop time of 70.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.518 hours/ns, 14.232 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.822 | 69.822 | 69.822 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28352 | 0.28352 | 0.28352 | 0.0 | 0.40 Other | | 0.02273 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32899e+06 ave 1.32899e+06 max 1.32899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328986 Ave neighs/atom = 332.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.684593865525, Press = 1.57155351773362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17195.539 -17195.539 -17370.643 -17370.643 338.7491 338.7491 43900.224 43900.224 1007.2997 1007.2997 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 Loop time of 67.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.716 hours/ns, 14.842 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.869 | 66.869 | 66.869 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33805 | 0.33805 | 0.33805 | 0.0 | 0.50 Other | | 0.04303 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33183e+06 ave 1.33183e+06 max 1.33183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331826 Ave neighs/atom = 332.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.641534812933, Press = 1.21358993243541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 Loop time of 64.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.047 hours/ns, 15.392 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.517 | 64.517 | 64.517 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09684 | 0.09684 | 0.09684 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33277 | 0.33277 | 0.33277 | 0.0 | 0.51 Other | | 0.02268 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32938e+06 ave 1.32938e+06 max 1.32938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329376 Ave neighs/atom = 332.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.61191907747, Press = 2.05318920517755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 Loop time of 69.7357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.371 hours/ns, 14.340 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.241 | 69.241 | 69.241 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18683 | 0.18683 | 0.18683 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2851 | 0.2851 | 0.2851 | 0.0 | 0.41 Other | | 0.0229 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33035e+06 ave 1.33035e+06 max 1.33035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330350 Ave neighs/atom = 332.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561255805028, Press = 0.72198949829572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 Loop time of 76.6581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.294 hours/ns, 13.045 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.877 | 75.877 | 75.877 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1916 | 0.1916 | 0.1916 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56654 | 0.56654 | 0.56654 | 0.0 | 0.74 Other | | 0.02303 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32975e+06 ave 1.32975e+06 max 1.32975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329752 Ave neighs/atom = 332.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548936552936, Press = 1.47309508289719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 Loop time of 73.0566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.68 | 72.68 | 72.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087734 | 0.087734 | 0.087734 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26598 | 0.26598 | 0.26598 | 0.0 | 0.36 Other | | 0.02313 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331560 Ave neighs/atom = 332.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.581287727117, Press = 1.55221191256916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 Loop time of 71.3214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.811 hours/ns, 14.021 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.857 | 70.857 | 70.857 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28443 | 0.28443 | 0.28443 | 0.0 | 0.40 Other | | 0.05279 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329830 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.589243777579, Press = 0.640412917177797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 Loop time of 73.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.360 hours/ns, 13.643 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.758 | 72.758 | 72.758 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35434 | 0.35434 | 0.35434 | 0.0 | 0.48 Other | | 0.02279 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33169e+06 ave 1.33169e+06 max 1.33169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331686 Ave neighs/atom = 332.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.610120246809, Press = 2.463113722658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 Loop time of 74.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.760 hours/ns, 13.381 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.147 | 74.147 | 74.147 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18801 | 0.18801 | 0.18801 | 0.0 | 0.25 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.35626 | 0.35626 | 0.35626 | 0.0 | 0.48 Other | | 0.04297 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3299e+06 ave 1.3299e+06 max 1.3299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329896 Ave neighs/atom = 332.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.597494832569, Press = 0.0855821113236376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 Loop time of 73.8575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.516 hours/ns, 13.540 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.187 | 73.187 | 73.187 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20806 | 0.20806 | 0.20806 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36557 | 0.36557 | 0.36557 | 0.0 | 0.49 Other | | 0.09695 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33024e+06 ave 1.33024e+06 max 1.33024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330242 Ave neighs/atom = 332.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591496343888, Press = 1.96358793506129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 Loop time of 74.4369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.677 hours/ns, 13.434 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.88 | 73.88 | 73.88 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40591 | 0.40591 | 0.40591 | 0.0 | 0.55 Other | | 0.04322 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33242e+06 ave 1.33242e+06 max 1.33242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332420 Ave neighs/atom = 333.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.59116688365, Press = 0.927847474733308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 Loop time of 67.0702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.631 hours/ns, 14.910 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.349 | 66.349 | 66.349 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23159 | 0.23159 | 0.23159 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43702 | 0.43702 | 0.43702 | 0.0 | 0.65 Other | | 0.05296 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32745e+06 ave 1.32745e+06 max 1.32745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327452 Ave neighs/atom = 331.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576535002727, Press = 1.04739736886861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 Loop time of 66.7813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.550 hours/ns, 14.974 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.267 | 66.267 | 66.267 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22756 | 0.22756 | 0.22756 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26426 | 0.26426 | 0.26426 | 0.0 | 0.40 Other | | 0.02277 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3316e+06 ave 1.3316e+06 max 1.3316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331602 Ave neighs/atom = 332.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528489162505, Press = 1.26263159808974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 Loop time of 63.0329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.509 hours/ns, 15.865 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.442 | 62.442 | 62.442 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 0.57 Other | | 0.08265 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32882e+06 ave 1.32882e+06 max 1.32882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328818 Ave neighs/atom = 332.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505007834065, Press = 0.876601877548447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 Loop time of 63.359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.600 hours/ns, 15.783 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.854 | 62.854 | 62.854 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33427 | 0.33427 | 0.33427 | 0.0 | 0.53 Other | | 0.02293 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33208e+06 ave 1.33208e+06 max 1.33208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332084 Ave neighs/atom = 333.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46590885669, Press = 2.08415901695416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 Loop time of 63.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.673 hours/ns, 15.717 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.999 | 62.999 | 62.999 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43454 | 0.43454 | 0.43454 | 0.0 | 0.68 Other | | 0.04268 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32786e+06 ave 1.32786e+06 max 1.32786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327856 Ave neighs/atom = 331.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.458798560439, Press = 0.100123380105457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 Loop time of 63.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.036 | 63.036 | 63.036 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067136 | 0.067136 | 0.067136 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41312 | 0.41312 | 0.41312 | 0.0 | 0.65 Other | | 0.02265 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33099e+06 ave 1.33099e+06 max 1.33099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330994 Ave neighs/atom = 332.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444537256132, Press = 1.63940099103743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 Loop time of 61.3257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.035 hours/ns, 16.306 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.912 | 60.912 | 60.912 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24355 | 0.24355 | 0.24355 | 0.0 | 0.40 Other | | 0.04276 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33054e+06 ave 1.33054e+06 max 1.33054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330542 Ave neighs/atom = 332.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444298114392, Press = 0.908903320855671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 Loop time of 60.945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.929 hours/ns, 16.408 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.409 | 60.409 | 60.409 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.57 Other | | 0.06284 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447264971562, Press = 1.16691789125491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 Loop time of 63.1078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.530 hours/ns, 15.846 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.675 | 62.675 | 62.675 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26339 | 0.26339 | 0.26339 | 0.0 | 0.42 Other | | 0.04263 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33101e+06 ave 1.33101e+06 max 1.33101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331014 Ave neighs/atom = 332.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440193212462, Press = 0.889141570528331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 Loop time of 61.7944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.165 hours/ns, 16.183 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.319 | 61.319 | 61.319 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34465 | 0.34465 | 0.34465 | 0.0 | 0.56 Other | | 0.0229 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32851e+06 ave 1.32851e+06 max 1.32851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328506 Ave neighs/atom = 332.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444572782314, Press = 0.867037672279892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 Loop time of 61.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.042 hours/ns, 16.299 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.736 | 60.736 | 60.736 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44499 | 0.44499 | 0.44499 | 0.0 | 0.73 Other | | 0.04303 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33355e+06 ave 1.33355e+06 max 1.33355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333548 Ave neighs/atom = 333.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435765892587, Press = 1.47456167953263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 Loop time of 54.395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.110 hours/ns, 18.384 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.893 | 53.893 | 53.893 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27528 | 0.27528 | 0.27528 | 0.0 | 0.51 Other | | 0.07959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32784e+06 ave 1.32784e+06 max 1.32784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327842 Ave neighs/atom = 331.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419913402357, Press = 0.62537053202424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 Loop time of 58.2212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.173 hours/ns, 17.176 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.768 | 57.768 | 57.768 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08755 | 0.08755 | 0.08755 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32233 | 0.32233 | 0.32233 | 0.0 | 0.55 Other | | 0.04333 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33261e+06 ave 1.33261e+06 max 1.33261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332610 Ave neighs/atom = 333.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40743207357, Press = 1.38036199521134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 Loop time of 51.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.262 hours/ns, 19.477 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.009 | 51.009 | 51.009 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066661 | 0.066661 | 0.066661 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 0.48 Other | | 0.02281 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388954634776, Press = 0.727807582111191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 Loop time of 51.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.209 hours/ns, 19.549 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.741 | 50.741 | 50.741 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086354 | 0.086354 | 0.086354 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30376 | 0.30376 | 0.30376 | 0.0 | 0.59 Other | | 0.02252 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33083e+06 ave 1.33083e+06 max 1.33083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330832 Ave neighs/atom = 332.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371774077001, Press = 1.05925638678363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 Loop time of 58.2346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.176 hours/ns, 17.172 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.739 | 57.739 | 57.739 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087271 | 0.087271 | 0.087271 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36563 | 0.36563 | 0.36563 | 0.0 | 0.63 Other | | 0.04273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33003e+06 ave 1.33003e+06 max 1.33003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330034 Ave neighs/atom = 332.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356298851654, Press = 1.06963181550876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 Loop time of 65.747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.263 hours/ns, 15.210 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.291 | 65.291 | 65.291 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30481 | 0.30481 | 0.30481 | 0.0 | 0.46 Other | | 0.043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33059e+06 ave 1.33059e+06 max 1.33059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330588 Ave neighs/atom = 332.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.351973779481, Press = 0.744999802788154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 Loop time of 64.4912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.914 hours/ns, 15.506 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.876 | 63.876 | 63.876 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41496 | 0.41496 | 0.41496 | 0.0 | 0.64 Other | | 0.04296 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32992e+06 ave 1.32992e+06 max 1.32992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329918 Ave neighs/atom = 332.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.339066013209, Press = 0.835344424156623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 Loop time of 66.7998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.556 hours/ns, 14.970 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.326 | 66.326 | 66.326 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28369 | 0.28369 | 0.28369 | 0.0 | 0.42 Other | | 0.04276 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33151e+06 ave 1.33151e+06 max 1.33151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331506 Ave neighs/atom = 332.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.306669239486, Press = 1.16921601553358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 Loop time of 67.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.802 hours/ns, 14.774 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.981 | 66.981 | 66.981 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22774 | 0.22774 | 0.22774 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45451 | 0.45451 | 0.45451 | 0.0 | 0.67 Other | | 0.02271 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32896e+06 ave 1.32896e+06 max 1.32896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328964 Ave neighs/atom = 332.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303560113182, Press = 0.228320707038316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 Loop time of 66.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.540 hours/ns, 14.983 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.258 | 66.258 | 66.258 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087552 | 0.087552 | 0.087552 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.53 Other | | 0.04285 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33263e+06 ave 1.33263e+06 max 1.33263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332634 Ave neighs/atom = 333.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337085193526, Press = 1.65887460343275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 89000 -17198.63 -17198.63 -17368.027 -17368.027 327.71014 327.71014 43941.864 43941.864 -516.56483 -516.56483 Loop time of 69.034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.418 | 68.418 | 68.418 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38546 | 0.38546 | 0.38546 | 0.0 | 0.56 Other | | 0.04298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32971e+06 ave 1.32971e+06 max 1.32971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329708 Ave neighs/atom = 332.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 43925.258217114 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0