# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3040000274777412*${_u_distance} variable latticeconst_converted equal 3.3040000274777412*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30400002747774 Lattice spacing in x,y,z = 3.304 3.304 3.304 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0106101 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36067.8393638753 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*1*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36067.8393638753*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36067.8393638753 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58191 ghost atom cutoff = 7.58191 binsize = 3.79095, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58191 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16119.085 -16119.085 -16200 -16200 313.15 313.15 36067.839 36067.839 2396.1847 2396.1847 1000 -16036.3 -16036.3 -16118.691 -16118.691 318.86232 318.86232 36256.604 36256.604 -1530.8943 -1530.8943 Loop time of 9.23045 on 1 procs for 1000 steps with 2000 atoms Performance: 9.360 ns/day, 2.564 hours/ns, 108.337 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.03 | 9.03 | 9.03 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.79 Other | | 0.01107 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16036.3 -16036.3 -16118.691 -16118.691 318.86232 318.86232 36256.604 36256.604 -1530.8943 -1530.8943 2000 -16035.939 -16035.939 -16120.109 -16120.109 325.74677 325.74677 36224.91 36224.91 221.93152 221.93152 Loop time of 8.96861 on 1 procs for 1000 steps with 2000 atoms Performance: 9.634 ns/day, 2.491 hours/ns, 111.500 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.769 | 8.769 | 8.769 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043961 | 0.043961 | 0.043961 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14483 | 0.14483 | 0.14483 | 0.0 | 1.61 Other | | 0.01083 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222368 ave 222368 max 222368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222368 Ave neighs/atom = 111.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16035.939 -16035.939 -16120.109 -16120.109 325.74677 325.74677 36224.91 36224.91 221.93152 221.93152 3000 -16037.417 -16037.417 -16123.048 -16123.048 331.40247 331.40247 36239.763 36239.763 -491.99517 -491.99517 Loop time of 8.12945 on 1 procs for 1000 steps with 2000 atoms Performance: 10.628 ns/day, 2.258 hours/ns, 123.010 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.869 | 7.869 | 7.869 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084496 | 0.084496 | 0.084496 | 0.0 | 1.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 2.03 Other | | 0.01111 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222778 ave 222778 max 222778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222778 Ave neighs/atom = 111.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16037.417 -16037.417 -16123.048 -16123.048 331.40247 331.40247 36239.763 36239.763 -491.99517 -491.99517 4000 -16033.618 -16033.618 -16119.707 -16119.707 333.17036 333.17036 36274.334 36274.334 -2160.3341 -2160.3341 Loop time of 8.09064 on 1 procs for 1000 steps with 2000 atoms Performance: 10.679 ns/day, 2.247 hours/ns, 123.600 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9135 | 7.9135 | 7.9135 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041014 | 0.041014 | 0.041014 | 0.0 | 0.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.10514 | 0.10514 | 0.10514 | 0.0 | 1.30 Other | | 0.03099 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222812 ave 222812 max 222812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222812 Ave neighs/atom = 111.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16033.618 -16033.618 -16119.707 -16119.707 333.17036 333.17036 36274.334 36274.334 -2160.3341 -2160.3341 5000 -16039.434 -16039.434 -16113.835 -16113.835 287.94184 287.94184 36230.967 36230.967 -393.81428 -393.81428 Loop time of 8.73905 on 1 procs for 1000 steps with 2000 atoms Performance: 9.887 ns/day, 2.428 hours/ns, 114.429 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4586 | 8.4586 | 8.4586 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04397 | 0.04397 | 0.04397 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22551 | 0.22551 | 0.22551 | 0.0 | 2.58 Other | | 0.01093 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222634 ave 222634 max 222634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222634 Ave neighs/atom = 111.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 307.396687620511, Press = 683.033940096438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16039.434 -16039.434 -16113.835 -16113.835 287.94184 287.94184 36230.967 36230.967 -393.81428 -393.81428 6000 -16038.304 -16038.304 -16122.037 -16122.037 324.05399 324.05399 36225.795 36225.795 190.87472 190.87472 Loop time of 8.94713 on 1 procs for 1000 steps with 2000 atoms Performance: 9.657 ns/day, 2.485 hours/ns, 111.768 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6433 | 8.6433 | 8.6433 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084503 | 0.084503 | 0.084503 | 0.0 | 0.94 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18815 | 0.18815 | 0.18815 | 0.0 | 2.10 Other | | 0.03117 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222322 ave 222322 max 222322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222322 Ave neighs/atom = 111.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.669872685457, Press = 36.504354078803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16038.304 -16038.304 -16122.037 -16122.037 324.05399 324.05399 36225.795 36225.795 190.87472 190.87472 7000 -16035.824 -16035.824 -16119.557 -16119.557 324.05457 324.05457 36260.327 36260.327 -1464.7277 -1464.7277 Loop time of 8.64187 on 1 procs for 1000 steps with 2000 atoms Performance: 9.998 ns/day, 2.401 hours/ns, 115.716 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.459 | 8.459 | 8.459 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044355 | 0.044355 | 0.044355 | 0.0 | 0.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 1.47 Other | | 0.01104 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222758 ave 222758 max 222758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222758 Ave neighs/atom = 111.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.608868875364, Press = 27.4122078824811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16035.824 -16035.824 -16119.557 -16119.557 324.05457 324.05457 36260.327 36260.327 -1464.7277 -1464.7277 8000 -16037.239 -16037.239 -16115.188 -16115.188 301.66801 301.66801 36246.252 36246.252 -711.79693 -711.79693 Loop time of 8.38381 on 1 procs for 1000 steps with 2000 atoms Performance: 10.306 ns/day, 2.329 hours/ns, 119.278 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1594 | 8.1594 | 8.1594 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024366 | 0.024366 | 0.024366 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18896 | 0.18896 | 0.18896 | 0.0 | 2.25 Other | | 0.01109 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222672 ave 222672 max 222672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222672 Ave neighs/atom = 111.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960477547657, Press = 22.1297721506602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16037.239 -16037.239 -16115.188 -16115.188 301.66801 301.66801 36246.252 36246.252 -711.79693 -711.79693 9000 -16038.185 -16038.185 -16118.224 -16118.224 309.75898 309.75898 36222.356 36222.356 503.9723 503.9723 Loop time of 8.66378 on 1 procs for 1000 steps with 2000 atoms Performance: 9.973 ns/day, 2.407 hours/ns, 115.423 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4002 | 8.4002 | 8.4002 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044156 | 0.044156 | 0.044156 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 2.18 Other | | 0.03092 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222296 ave 222296 max 222296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222296 Ave neighs/atom = 111.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244247571352, Press = 13.5892197815668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16038.185 -16038.185 -16118.224 -16118.224 309.75898 309.75898 36222.356 36222.356 503.9723 503.9723 10000 -16037.792 -16037.792 -16115.441 -16115.441 300.50826 300.50826 36218.136 36218.136 503.73717 503.73717 Loop time of 7.78676 on 1 procs for 1000 steps with 2000 atoms Performance: 11.096 ns/day, 2.163 hours/ns, 128.423 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6435 | 7.6435 | 7.6435 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 1.39 Other | | 0.01086 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222698 ave 222698 max 222698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222698 Ave neighs/atom = 111.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481808296154, Press = 8.46801681706873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16037.792 -16037.792 -16115.441 -16115.441 300.50826 300.50826 36218.136 36218.136 503.73717 503.73717 11000 -16038.061 -16038.061 -16120.419 -16120.419 318.73326 318.73326 36187.818 36187.818 2018.6682 2018.6682 Loop time of 8.42987 on 1 procs for 1000 steps with 2000 atoms Performance: 10.249 ns/day, 2.342 hours/ns, 118.626 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2111 | 8.2111 | 8.2111 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06027 | 0.06027 | 0.06027 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14751 | 0.14751 | 0.14751 | 0.0 | 1.75 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222394 ave 222394 max 222394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222394 Ave neighs/atom = 111.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262496002955, Press = -3.87679271429321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16038.061 -16038.061 -16120.419 -16120.419 318.73326 318.73326 36187.818 36187.818 2018.6682 2018.6682 12000 -16036.88 -16036.88 -16118.282 -16118.282 315.03467 315.03467 36221.462 36221.462 403.16883 403.16883 Loop time of 8.24353 on 1 procs for 1000 steps with 2000 atoms Performance: 10.481 ns/day, 2.290 hours/ns, 121.307 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0503 | 8.0503 | 8.0503 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054119 | 0.054119 | 0.054119 | 0.0 | 0.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10815 | 0.10815 | 0.10815 | 0.0 | 1.31 Other | | 0.03096 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222618 ave 222618 max 222618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222618 Ave neighs/atom = 111.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.446585355566, Press = -1.66594017440234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16036.88 -16036.88 -16118.282 -16118.282 315.03467 315.03467 36221.462 36221.462 403.16883 403.16883 13000 -16040.613 -16040.613 -16119.975 -16119.975 307.13628 307.13628 36263.299 36263.299 -2029.587 -2029.587 Loop time of 8.47895 on 1 procs for 1000 steps with 2000 atoms Performance: 10.190 ns/day, 2.355 hours/ns, 117.939 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2958 | 8.2958 | 8.2958 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024289 | 0.024289 | 0.024289 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 1.74 Other | | 0.0111 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222546 ave 222546 max 222546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222546 Ave neighs/atom = 111.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.213845955515, Press = -0.584699202661388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16040.613 -16040.613 -16119.975 -16119.975 307.13628 307.13628 36263.299 36263.299 -2029.587 -2029.587 14000 -16040.498 -16040.498 -16118.682 -16118.682 302.58022 302.58022 36275.736 36275.736 -2742.1935 -2742.1935 Loop time of 8.08852 on 1 procs for 1000 steps with 2000 atoms Performance: 10.682 ns/day, 2.247 hours/ns, 123.632 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.884 | 7.884 | 7.884 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044351 | 0.044351 | 0.044351 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 1.84 Other | | 0.01111 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222556 ave 222556 max 222556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222556 Ave neighs/atom = 111.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099553621107, Press = 7.43431477471687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16040.498 -16040.498 -16118.682 -16118.682 302.58022 302.58022 36275.736 36275.736 -2742.1935 -2742.1935 15000 -16039.706 -16039.706 -16120.047 -16120.047 310.92838 310.92838 36231.938 36231.938 -183.84289 -183.84289 Loop time of 9.45951 on 1 procs for 1000 steps with 2000 atoms Performance: 9.134 ns/day, 2.628 hours/ns, 105.714 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1551 | 9.1551 | 9.1551 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064418 | 0.064418 | 0.064418 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2087 | 0.2087 | 0.2087 | 0.0 | 2.21 Other | | 0.03129 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222322 ave 222322 max 222322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222322 Ave neighs/atom = 111.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.183991205606, Press = 6.70319048706944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16039.706 -16039.706 -16120.047 -16120.047 310.92838 310.92838 36231.938 36231.938 -183.84289 -183.84289 16000 -16040.527 -16040.527 -16121.761 -16121.761 314.3839 314.3839 36195.814 36195.814 1608.2679 1608.2679 Loop time of 9.4986 on 1 procs for 1000 steps with 2000 atoms Performance: 9.096 ns/day, 2.639 hours/ns, 105.279 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3034 | 9.3034 | 9.3034 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034389 | 0.034389 | 0.034389 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 1.58 Other | | 0.01109 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222516 ave 222516 max 222516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222516 Ave neighs/atom = 111.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.170200217125, Press = 3.29545719048296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16040.527 -16040.527 -16121.761 -16121.761 314.3839 314.3839 36195.814 36195.814 1608.2679 1608.2679 17000 -16041.64 -16041.64 -16118.325 -16118.325 296.78111 296.78111 36224.435 36224.435 160.34086 160.34086 Loop time of 8.479 on 1 procs for 1000 steps with 2000 atoms Performance: 10.190 ns/day, 2.355 hours/ns, 117.938 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2358 | 8.2358 | 8.2358 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044073 | 0.044073 | 0.044073 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16815 | 0.16815 | 0.16815 | 0.0 | 1.98 Other | | 0.03098 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222672 ave 222672 max 222672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222672 Ave neighs/atom = 111.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.071855191097, Press = 1.3009766857448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16041.64 -16041.64 -16118.325 -16118.325 296.78111 296.78111 36224.435 36224.435 160.34086 160.34086 18000 -16038.275 -16038.275 -16119.258 -16119.258 313.41247 313.41247 36198.694 36198.694 1516.3914 1516.3914 Loop time of 9.45473 on 1 procs for 1000 steps with 2000 atoms Performance: 9.138 ns/day, 2.626 hours/ns, 105.767 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2108 | 9.2108 | 9.2108 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18842 | 0.18842 | 0.18842 | 0.0 | 1.99 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222468 ave 222468 max 222468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222468 Ave neighs/atom = 111.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.124296814105, Press = -0.787480689899354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16038.275 -16038.275 -16119.258 -16119.258 313.41247 313.41247 36198.694 36198.694 1516.3914 1516.3914 19000 -16038.01 -16038.01 -16117.744 -16117.744 308.57899 308.57899 36214.701 36214.701 803.25384 803.25384 Loop time of 8.78507 on 1 procs for 1000 steps with 2000 atoms Performance: 9.835 ns/day, 2.440 hours/ns, 113.829 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.431 | 8.431 | 8.431 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 1.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21882 | 0.21882 | 0.21882 | 0.0 | 2.49 Other | | 0.01098 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222534 ave 222534 max 222534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222534 Ave neighs/atom = 111.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.294948545605, Press = -1.41475286846368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16038.01 -16038.01 -16117.744 -16117.744 308.57899 308.57899 36214.701 36214.701 803.25384 803.25384 20000 -16043.117 -16043.117 -16120.092 -16120.092 297.90114 297.90114 36290.316 36290.316 -3524.4036 -3524.4036 Loop time of 8.2601 on 1 procs for 1000 steps with 2000 atoms Performance: 10.460 ns/day, 2.294 hours/ns, 121.064 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0967 | 8.0967 | 8.0967 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024202 | 0.024202 | 0.024202 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 1.55 Other | | 0.01085 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222588 ave 222588 max 222588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222588 Ave neighs/atom = 111.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.199491567748, Press = -1.43406885068418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16043.117 -16043.117 -16120.092 -16120.092 297.90114 297.90114 36290.316 36290.316 -3524.4036 -3524.4036 21000 -16037.78 -16037.78 -16116.988 -16116.988 306.54025 306.54025 36298.423 36298.423 -3716.9319 -3716.9319 Loop time of 8.63305 on 1 procs for 1000 steps with 2000 atoms Performance: 10.008 ns/day, 2.398 hours/ns, 115.834 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2887 | 8.2887 | 8.2887 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064126 | 0.064126 | 0.064126 | 0.0 | 0.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26919 | 0.26919 | 0.26919 | 0.0 | 3.12 Other | | 0.01101 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222358 ave 222358 max 222358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222358 Ave neighs/atom = 111.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164672642878, Press = 2.37945701827885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16037.78 -16037.78 -16116.988 -16116.988 306.54025 306.54025 36298.423 36298.423 -3716.9319 -3716.9319 22000 -16039.011 -16039.011 -16120.298 -16120.298 314.59026 314.59026 36224.245 36224.245 222.59216 222.59216 Loop time of 8.01697 on 1 procs for 1000 steps with 2000 atoms Performance: 10.777 ns/day, 2.227 hours/ns, 124.735 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8743 | 7.8743 | 7.8743 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044083 | 0.044083 | 0.044083 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087567 | 0.087567 | 0.087567 | 0.0 | 1.09 Other | | 0.01099 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222206 ave 222206 max 222206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222206 Ave neighs/atom = 111.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.057325381949, Press = 2.13648848876054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16039.011 -16039.011 -16120.298 -16120.298 314.59026 314.59026 36224.245 36224.245 222.59216 222.59216 23000 -16033.403 -16033.403 -16116.563 -16116.563 321.83778 321.83778 36217.611 36217.611 999.65264 999.65264 Loop time of 7.50524 on 1 procs for 1000 steps with 2000 atoms Performance: 11.512 ns/day, 2.085 hours/ns, 133.240 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3015 | 7.3015 | 7.3015 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044255 | 0.044255 | 0.044255 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 1.98 Other | | 0.01101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.039534214278, Press = 1.258650327496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16033.403 -16033.403 -16116.563 -16116.563 321.83778 321.83778 36217.611 36217.611 999.65264 999.65264 24000 -16039.709 -16039.709 -16118.416 -16118.416 304.60461 304.60461 36217.231 36217.231 517.45483 517.45483 Loop time of 8.84588 on 1 procs for 1000 steps with 2000 atoms Performance: 9.767 ns/day, 2.457 hours/ns, 113.047 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5219 | 8.5219 | 8.5219 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084032 | 0.084032 | 0.084032 | 0.0 | 0.95 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20887 | 0.20887 | 0.20887 | 0.0 | 2.36 Other | | 0.03109 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222514 ave 222514 max 222514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222514 Ave neighs/atom = 111.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.009745757846, Press = 1.38670405472837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16039.709 -16039.709 -16118.416 -16118.416 304.60461 304.60461 36217.231 36217.231 517.45483 517.45483 25000 -16037.346 -16037.346 -16119.515 -16119.515 318.00338 318.00338 36205.721 36205.721 1307.727 1307.727 Loop time of 9.40974 on 1 procs for 1000 steps with 2000 atoms Performance: 9.182 ns/day, 2.614 hours/ns, 106.273 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1654 | 9.1654 | 9.1654 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044452 | 0.044452 | 0.044452 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.79 Other | | 0.03097 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222518 ave 222518 max 222518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222518 Ave neighs/atom = 111.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.964207350916, Press = 1.24515569440299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16037.346 -16037.346 -16119.515 -16119.515 318.00338 318.00338 36205.721 36205.721 1307.727 1307.727 26000 -16038.376 -16038.376 -16117.853 -16117.853 307.58723 307.58723 36202.195 36202.195 1571.7671 1571.7671 Loop time of 7.64128 on 1 procs for 1000 steps with 2000 atoms Performance: 11.307 ns/day, 2.123 hours/ns, 130.868 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4081 | 7.4081 | 7.4081 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073735 | 0.073735 | 0.073735 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 1.95 Other | | 0.01075 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222698 ave 222698 max 222698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222698 Ave neighs/atom = 111.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.020400483143, Press = 0.878542608273472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16038.376 -16038.376 -16117.853 -16117.853 307.58723 307.58723 36202.195 36202.195 1571.7671 1571.7671 27000 -16040.464 -16040.464 -16121.829 -16121.829 314.88943 314.88943 36201.489 36201.489 1281.9886 1281.9886 Loop time of 8.99857 on 1 procs for 1000 steps with 2000 atoms Performance: 9.602 ns/day, 2.500 hours/ns, 111.129 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7434 | 8.7434 | 8.7434 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034435 | 0.034435 | 0.034435 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20954 | 0.20954 | 0.20954 | 0.0 | 2.33 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222708 ave 222708 max 222708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222708 Ave neighs/atom = 111.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.034215524582, Press = -0.485436291682729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16040.464 -16040.464 -16121.829 -16121.829 314.88943 314.88943 36201.489 36201.489 1281.9886 1281.9886 28000 -16037.767 -16037.767 -16117.553 -16117.553 308.78043 308.78043 36247.387 36247.387 -1005.3875 -1005.3875 Loop time of 8.11369 on 1 procs for 1000 steps with 2000 atoms Performance: 10.649 ns/day, 2.254 hours/ns, 123.248 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9298 | 7.9298 | 7.9298 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044107 | 0.044107 | 0.044107 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 1.59 Other | | 0.01084 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222770 ave 222770 max 222770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222770 Ave neighs/atom = 111.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.012026563633, Press = -0.69581810621135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16037.767 -16037.767 -16117.553 -16117.553 308.78043 308.78043 36247.387 36247.387 -1005.3875 -1005.3875 29000 -16038.699 -16038.699 -16119.442 -16119.442 312.48078 312.48078 36274.076 36274.076 -2531.3076 -2531.3076 Loop time of 6.67876 on 1 procs for 1000 steps with 2000 atoms Performance: 12.937 ns/day, 1.855 hours/ns, 149.728 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4951 | 6.4951 | 6.4951 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023967 | 0.023967 | 0.023967 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 2.23 Other | | 0.01088 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222408 ave 222408 max 222408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222408 Ave neighs/atom = 111.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909175762847, Press = 0.145856946242896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16038.699 -16038.699 -16119.442 -16119.442 312.48078 312.48078 36274.076 36274.076 -2531.3076 -2531.3076 30000 -16035.07 -16035.07 -16115.533 -16115.533 311.39799 311.39799 36263.638 36263.638 -1832.0959 -1832.0959 Loop time of 6.81904 on 1 procs for 1000 steps with 2000 atoms Performance: 12.670 ns/day, 1.894 hours/ns, 146.648 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5947 | 6.5947 | 6.5947 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023994 | 0.023994 | 0.023994 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 2.19 Other | | 0.05104 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222508 ave 222508 max 222508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222508 Ave neighs/atom = 111.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025722241756, Press = 2.05614619826751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16035.07 -16035.07 -16115.533 -16115.533 311.39799 311.39799 36263.638 36263.638 -1832.0959 -1832.0959 31000 -16037.569 -16037.569 -16117.35 -16117.35 308.75998 308.75998 36226.261 36226.261 110.91422 110.91422 Loop time of 6.96775 on 1 procs for 1000 steps with 2000 atoms Performance: 12.400 ns/day, 1.935 hours/ns, 143.518 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8034 | 6.8034 | 6.8034 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10979 | 0.10979 | 0.10979 | 0.0 | 1.58 Other | | 0.01085 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222326 ave 222326 max 222326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222326 Ave neighs/atom = 111.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.029221386279, Press = 1.85007765202767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16037.569 -16037.569 -16117.35 -16117.35 308.75998 308.75998 36226.261 36226.261 110.91422 110.91422 32000 -16035.916 -16035.916 -16118.591 -16118.591 319.96066 319.96066 36224.909 36224.909 255.06703 255.06703 Loop time of 7.57317 on 1 procs for 1000 steps with 2000 atoms Performance: 11.409 ns/day, 2.104 hours/ns, 132.045 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3502 | 7.3502 | 7.3502 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043582 | 0.043582 | 0.043582 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 2.23 Other | | 0.01079 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222436 ave 222436 max 222436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222436 Ave neighs/atom = 111.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.993223401994, Press = 0.882012760100861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16035.916 -16035.916 -16118.591 -16118.591 319.96066 319.96066 36224.909 36224.909 255.06703 255.06703 33000 -16037.982 -16037.982 -16117.271 -16117.271 306.85626 306.85626 36249.707 36249.707 -1014.2457 -1014.2457 Loop time of 6.15709 on 1 procs for 1000 steps with 2000 atoms Performance: 14.033 ns/day, 1.710 hours/ns, 162.414 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0129 | 6.0129 | 6.0129 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023614 | 0.023614 | 0.023614 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10982 | 0.10982 | 0.10982 | 0.0 | 1.78 Other | | 0.01078 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222632 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.972137289653, Press = -1.67610976885994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16037.982 -16037.982 -16117.271 -16117.271 306.85626 306.85626 36249.707 36249.707 -1014.2457 -1014.2457 34000 -16039.593 -16039.593 -16118.87 -16118.87 306.80803 306.80803 36296.258 36296.258 -3542.525 -3542.525 Loop time of 6.82803 on 1 procs for 1000 steps with 2000 atoms Performance: 12.654 ns/day, 1.897 hours/ns, 146.455 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6654 | 6.6654 | 6.6654 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043587 | 0.043587 | 0.043587 | 0.0 | 0.64 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10828 | 0.10828 | 0.10828 | 0.0 | 1.59 Other | | 0.01072 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222488 ave 222488 max 222488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222488 Ave neighs/atom = 111.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941703148166, Press = -0.483066814224963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16039.593 -16039.593 -16118.87 -16118.87 306.80803 306.80803 36296.258 36296.258 -3542.525 -3542.525 35000 -16036.477 -16036.477 -16118.345 -16118.345 316.83484 316.83484 36240.654 36240.654 -661.46907 -661.46907 Loop time of 7.1902 on 1 procs for 1000 steps with 2000 atoms Performance: 12.016 ns/day, 1.997 hours/ns, 139.078 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9263 | 6.9263 | 6.9263 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043778 | 0.043778 | 0.043778 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20935 | 0.20935 | 0.20935 | 0.0 | 2.91 Other | | 0.01078 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222394 ave 222394 max 222394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222394 Ave neighs/atom = 111.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929588831374, Press = 1.06488407187932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16036.477 -16036.477 -16118.345 -16118.345 316.83484 316.83484 36240.654 36240.654 -661.46907 -661.46907 36000 -16037.818 -16037.818 -16119.432 -16119.432 315.85515 315.85515 36212.587 36212.587 813.51744 813.51744 Loop time of 8.05406 on 1 procs for 1000 steps with 2000 atoms Performance: 10.728 ns/day, 2.237 hours/ns, 124.161 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8647 | 7.8647 | 7.8647 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 1.92 Other | | 0.01083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222566 ave 222566 max 222566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222566 Ave neighs/atom = 111.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906426856369, Press = 0.565446815045078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16037.818 -16037.818 -16119.432 -16119.432 315.85515 315.85515 36212.587 36212.587 813.51744 813.51744 37000 -16037.689 -16037.689 -16116.319 -16116.319 304.3092 304.3092 36236.175 36236.175 -236.58586 -236.58586 Loop time of 6.49416 on 1 procs for 1000 steps with 2000 atoms Performance: 13.304 ns/day, 1.804 hours/ns, 153.985 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2888 | 6.2888 | 6.2888 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045962 | 0.045962 | 0.045962 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 1.98 Other | | 0.03084 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222540 ave 222540 max 222540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222540 Ave neighs/atom = 111.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8706647988, Press = -0.116428671084586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16037.689 -16037.689 -16116.319 -16116.319 304.3092 304.3092 36236.175 36236.175 -236.58586 -236.58586 38000 -16039.589 -16039.589 -16120.261 -16120.261 312.20817 312.20817 36241.291 36241.291 -809.43721 -809.43721 Loop time of 6.95372 on 1 procs for 1000 steps with 2000 atoms Performance: 12.425 ns/day, 1.932 hours/ns, 143.808 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7884 | 6.7884 | 6.7884 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023948 | 0.023948 | 0.023948 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 1.88 Other | | 0.01079 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222470 ave 222470 max 222470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222470 Ave neighs/atom = 111.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823209933538, Press = -0.0510604870068867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16039.589 -16039.589 -16120.261 -16120.261 312.20817 312.20817 36241.291 36241.291 -809.43721 -809.43721 39000 -16034.973 -16034.973 -16117.493 -16117.493 319.35852 319.35852 36272.974 36272.974 -2199.1208 -2199.1208 Loop time of 6.8198 on 1 procs for 1000 steps with 2000 atoms Performance: 12.669 ns/day, 1.894 hours/ns, 146.632 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.647 | 6.647 | 6.647 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044125 | 0.044125 | 0.044125 | 0.0 | 0.65 Output | 0.0078158 | 0.0078158 | 0.0078158 | 0.0 | 0.11 Modify | 0.1099 | 0.1099 | 0.1099 | 0.0 | 1.61 Other | | 0.01098 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222582 ave 222582 max 222582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222582 Ave neighs/atom = 111.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868409108296, Press = 0.52149671619836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16034.973 -16034.973 -16117.493 -16117.493 319.35852 319.35852 36272.974 36272.974 -2199.1208 -2199.1208 40000 -16035.738 -16035.738 -16119.221 -16119.221 323.08748 323.08748 36257.698 36257.698 -1489.5177 -1489.5177 Loop time of 7.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 12.285 ns/day, 1.954 hours/ns, 142.183 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.831 | 6.831 | 6.831 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 2.39 Other | | 0.01056 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222434 ave 222434 max 222434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222434 Ave neighs/atom = 111.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874300111175, Press = 1.0436337950884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16035.738 -16035.738 -16119.221 -16119.221 323.08748 323.08748 36257.698 36257.698 -1489.5177 -1489.5177 41000 -16038.095 -16038.095 -16121.055 -16121.055 321.06183 321.06183 36200.012 36200.012 1512.4813 1512.4813 Loop time of 7.28148 on 1 procs for 1000 steps with 2000 atoms Performance: 11.866 ns/day, 2.023 hours/ns, 137.335 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0188 | 7.0188 | 7.0188 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063938 | 0.063938 | 0.063938 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18801 | 0.18801 | 0.18801 | 0.0 | 2.58 Other | | 0.01071 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222532 ave 222532 max 222532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222532 Ave neighs/atom = 111.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936973476002, Press = 1.46624361201425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16038.095 -16038.095 -16121.055 -16121.055 321.06183 321.06183 36200.012 36200.012 1512.4813 1512.4813 42000 -16037.416 -16037.416 -16118.945 -16118.945 315.52235 315.52235 36165.56 36165.56 3438.4265 3438.4265 Loop time of 7.7402 on 1 procs for 1000 steps with 2000 atoms Performance: 11.162 ns/day, 2.150 hours/ns, 129.196 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5173 | 7.5173 | 7.5173 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023738 | 0.023738 | 0.023738 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16836 | 0.16836 | 0.16836 | 0.0 | 2.18 Other | | 0.03076 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222736 ave 222736 max 222736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222736 Ave neighs/atom = 111.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919689136716, Press = 1.30672180160855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16037.416 -16037.416 -16118.945 -16118.945 315.52235 315.52235 36165.56 36165.56 3438.4265 3438.4265 43000 -16039.951 -16039.951 -16120.111 -16120.111 310.22867 310.22867 36183.185 36183.185 2376.7654 2376.7654 Loop time of 7.79706 on 1 procs for 1000 steps with 2000 atoms Performance: 11.081 ns/day, 2.166 hours/ns, 128.253 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.569 | 7.569 | 7.569 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06703 | 0.06703 | 0.06703 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 1.93 Other | | 0.01078 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222750 ave 222750 max 222750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222750 Ave neighs/atom = 111.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.855797156995, Press = -0.796036860010642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16039.951 -16039.951 -16120.111 -16120.111 310.22867 310.22867 36183.185 36183.185 2376.7654 2376.7654 44000 -16037.764 -16037.764 -16116.705 -16116.705 305.51068 305.51068 36226.53 36226.53 199.2713 199.2713 Loop time of 7.69123 on 1 procs for 1000 steps with 2000 atoms Performance: 11.234 ns/day, 2.136 hours/ns, 130.018 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3876 | 7.3876 | 7.3876 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06414 | 0.06414 | 0.06414 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22868 | 0.22868 | 0.22868 | 0.0 | 2.97 Other | | 0.01079 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222746 ave 222746 max 222746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222746 Ave neighs/atom = 111.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858826651243, Press = -0.227830521438139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16037.764 -16037.764 -16116.705 -16116.705 305.51068 305.51068 36226.53 36226.53 199.2713 199.2713 45000 -16040.643 -16040.643 -16118.798 -16118.798 302.46878 302.46878 36219.393 36219.393 509.48156 509.48156 Loop time of 8.59449 on 1 procs for 1000 steps with 2000 atoms Performance: 10.053 ns/day, 2.387 hours/ns, 116.354 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4104 | 8.4104 | 8.4104 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 1.74 Other | | 0.01092 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222498 ave 222498 max 222498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222498 Ave neighs/atom = 111.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86102674061, Press = -0.107295609008515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16040.643 -16040.643 -16118.798 -16118.798 302.46878 302.46878 36219.393 36219.393 509.48156 509.48156 46000 -16037.137 -16037.137 -16116.632 -16116.632 307.65195 307.65195 36249.219 36249.219 -924.45813 -924.45813 Loop time of 8.98752 on 1 procs for 1000 steps with 2000 atoms Performance: 9.613 ns/day, 2.497 hours/ns, 111.265 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7837 | 8.7837 | 8.7837 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16903 | 0.16903 | 0.16903 | 0.0 | 1.88 Other | | 0.01083 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222630 ave 222630 max 222630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222630 Ave neighs/atom = 111.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854356032931, Press = -0.0936473531792636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16037.137 -16037.137 -16116.632 -16116.632 307.65195 307.65195 36249.219 36249.219 -924.45813 -924.45813 47000 -16041.323 -16041.323 -16119.137 -16119.137 301.14834 301.14834 36258.261 36258.261 -1705.9432 -1705.9432 Loop time of 6.97009 on 1 procs for 1000 steps with 2000 atoms Performance: 12.396 ns/day, 1.936 hours/ns, 143.470 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8068 | 6.8068 | 6.8068 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043961 | 0.043961 | 0.043961 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10839 | 0.10839 | 0.10839 | 0.0 | 1.56 Other | | 0.01094 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222424 ave 222424 max 222424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222424 Ave neighs/atom = 111.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840265533088, Press = 0.347296249285092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16041.323 -16041.323 -16119.137 -16119.137 301.14834 301.14834 36258.261 36258.261 -1705.9432 -1705.9432 48000 -16036.673 -16036.673 -16119.803 -16119.803 321.72054 321.72054 36225.253 36225.253 318.9772 318.9772 Loop time of 7.72786 on 1 procs for 1000 steps with 2000 atoms Performance: 11.180 ns/day, 2.147 hours/ns, 129.402 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5642 | 7.5642 | 7.5642 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043923 | 0.043923 | 0.043923 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 1.41 Other | | 0.01092 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222452 ave 222452 max 222452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222452 Ave neighs/atom = 111.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797382770071, Press = 1.06262911144273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16036.673 -16036.673 -16119.803 -16119.803 321.72054 321.72054 36225.253 36225.253 318.9772 318.9772 49000 -16039.845 -16039.845 -16119.134 -16119.134 306.85664 306.85664 36204.877 36204.877 1332.8967 1332.8967 Loop time of 7.92642 on 1 procs for 1000 steps with 2000 atoms Performance: 10.900 ns/day, 2.202 hours/ns, 126.160 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.681 | 7.681 | 7.681 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044167 | 0.044167 | 0.044167 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1905 | 0.1905 | 0.1905 | 0.0 | 2.40 Other | | 0.01077 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222700 ave 222700 max 222700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222700 Ave neighs/atom = 111.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765893891379, Press = 0.443172605317558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16039.845 -16039.845 -16119.134 -16119.134 306.85664 306.85664 36204.877 36204.877 1332.8967 1332.8967 50000 -16040.856 -16040.856 -16121.194 -16121.194 310.91555 310.91555 36198.988 36198.988 1468.5635 1468.5635 Loop time of 8.67558 on 1 procs for 1000 steps with 2000 atoms Performance: 9.959 ns/day, 2.410 hours/ns, 115.266 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5112 | 8.5112 | 8.5112 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.49 Other | | 0.01089 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222722 ave 222722 max 222722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222722 Ave neighs/atom = 111.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801608601171, Press = 0.393500995228459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16040.856 -16040.856 -16121.194 -16121.194 310.91555 310.91555 36198.988 36198.988 1468.5635 1468.5635 51000 -16037.061 -16037.061 -16118.343 -16118.343 314.56905 314.56905 36183.418 36183.418 2456.3741 2456.3741 Loop time of 9.08418 on 1 procs for 1000 steps with 2000 atoms Performance: 9.511 ns/day, 2.523 hours/ns, 110.081 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8303 | 8.8303 | 8.8303 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2195 | 0.2195 | 0.2195 | 0.0 | 2.42 Other | | 0.01073 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222662 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774728833743, Press = -0.0326275211317616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16037.061 -16037.061 -16118.343 -16118.343 314.56905 314.56905 36183.418 36183.418 2456.3741 2456.3741 52000 -16041.221 -16041.221 -16120.366 -16120.366 306.29668 306.29668 36250.362 36250.362 -1333.4172 -1333.4172 Loop time of 8.33145 on 1 procs for 1000 steps with 2000 atoms Performance: 10.370 ns/day, 2.314 hours/ns, 120.027 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0863 | 8.0863 | 8.0863 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064024 | 0.064024 | 0.064024 | 0.0 | 0.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 1.80 Other | | 0.03084 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222666 ave 222666 max 222666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222666 Ave neighs/atom = 111.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718040502701, Press = -0.831529192731367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16041.221 -16041.221 -16120.366 -16120.366 306.29668 306.29668 36250.362 36250.362 -1333.4172 -1333.4172 53000 -16034.228 -16034.228 -16113.926 -16113.926 308.43805 308.43805 36254.385 36254.385 -1171.3718 -1171.3718 Loop time of 7.86913 on 1 procs for 1000 steps with 2000 atoms Performance: 10.980 ns/day, 2.186 hours/ns, 127.079 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6665 | 7.6665 | 7.6665 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023553 | 0.023553 | 0.023553 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 1.38 Other | | 0.07075 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222630 ave 222630 max 222630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222630 Ave neighs/atom = 111.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742701619264, Press = 0.638672071914506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16034.228 -16034.228 -16113.926 -16113.926 308.43805 308.43805 36254.385 36254.385 -1171.3718 -1171.3718 54000 -16038.177 -16038.177 -16119.13 -16119.13 313.29617 313.29617 36220.394 36220.394 443.56093 443.56093 Loop time of 6.29471 on 1 procs for 1000 steps with 2000 atoms Performance: 13.726 ns/day, 1.749 hours/ns, 158.864 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1417 | 6.1417 | 6.1417 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11878 | 0.11878 | 0.11878 | 0.0 | 1.89 Other | | 0.01058 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222294 ave 222294 max 222294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222294 Ave neighs/atom = 111.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810514887351, Press = 0.312107892179226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16038.177 -16038.177 -16119.13 -16119.13 313.29617 313.29617 36220.394 36220.394 443.56093 443.56093 55000 -16037.078 -16037.078 -16118.063 -16118.063 313.41863 313.41863 36209.219 36209.219 1132.9419 1132.9419 Loop time of 7.66253 on 1 procs for 1000 steps with 2000 atoms Performance: 11.276 ns/day, 2.128 hours/ns, 130.505 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4786 | 7.4786 | 7.4786 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023916 | 0.023916 | 0.023916 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 1.69 Other | | 0.03079 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222582 ave 222582 max 222582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222582 Ave neighs/atom = 111.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763479778091, Press = 0.554497786997883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16037.078 -16037.078 -16118.063 -16118.063 313.41863 313.41863 36209.219 36209.219 1132.9419 1132.9419 56000 -16039.229 -16039.229 -16118.18 -16118.18 305.55125 305.55125 36198.975 36198.975 1683.2514 1683.2514 Loop time of 7.09896 on 1 procs for 1000 steps with 2000 atoms Performance: 12.171 ns/day, 1.972 hours/ns, 140.866 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8591 | 6.8591 | 6.8591 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023919 | 0.023919 | 0.023919 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20522 | 0.20522 | 0.20522 | 0.0 | 2.89 Other | | 0.01067 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222662 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.736075466079, Press = 0.405717242553343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16039.229 -16039.229 -16118.18 -16118.18 305.55125 305.55125 36198.975 36198.975 1683.2514 1683.2514 57000 -16037.714 -16037.714 -16117.885 -16117.885 310.27206 310.27206 36186.308 36186.308 2388.5938 2388.5938 Loop time of 6.68811 on 1 procs for 1000 steps with 2000 atoms Performance: 12.918 ns/day, 1.858 hours/ns, 149.519 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4628 | 6.4628 | 6.4628 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17069 | 0.17069 | 0.17069 | 0.0 | 2.55 Other | | 0.01092 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222686 ave 222686 max 222686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222686 Ave neighs/atom = 111.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.715065497671, Press = 0.905616115966177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16037.714 -16037.714 -16117.885 -16117.885 310.27206 310.27206 36186.308 36186.308 2388.5938 2388.5938 58000 -16040.297 -16040.297 -16120.067 -16120.067 308.71866 308.71866 36178.071 36178.071 2737.831 2737.831 Loop time of 5.7356 on 1 procs for 1000 steps with 2000 atoms Performance: 15.064 ns/day, 1.593 hours/ns, 174.350 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5935 | 5.5935 | 5.5935 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088248 | 0.088248 | 0.088248 | 0.0 | 1.54 Other | | 0.01047 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222672 ave 222672 max 222672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222672 Ave neighs/atom = 111.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722534747036, Press = -0.23550023220445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16040.297 -16040.297 -16120.067 -16120.067 308.71866 308.71866 36178.071 36178.071 2737.831 2737.831 59000 -16038.617 -16038.617 -16116.704 -16116.704 302.20665 302.20665 36202.739 36202.739 1470.6903 1470.6903 Loop time of 7.39264 on 1 procs for 1000 steps with 2000 atoms Performance: 11.687 ns/day, 2.054 hours/ns, 135.270 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2093 | 7.2093 | 7.2093 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 2.01 Other | | 0.0108 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222782 ave 222782 max 222782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222782 Ave neighs/atom = 111.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.684064533219, Press = -0.180724858391637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16038.617 -16038.617 -16116.704 -16116.704 302.20665 302.20665 36202.739 36202.739 1470.6903 1470.6903 60000 -16037.547 -16037.547 -16118.253 -16118.253 312.33876 312.33876 36235.814 36235.814 -354.71854 -354.71854 Loop time of 7.93115 on 1 procs for 1000 steps with 2000 atoms Performance: 10.894 ns/day, 2.203 hours/ns, 126.085 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7082 | 7.7082 | 7.7082 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16854 | 0.16854 | 0.16854 | 0.0 | 2.13 Other | | 0.01071 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222512 ave 222512 max 222512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222512 Ave neighs/atom = 111.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.676650851036, Press = -0.306231906766323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16037.547 -16037.547 -16118.253 -16118.253 312.33876 312.33876 36235.814 36235.814 -354.71854 -354.71854 61000 -16037.884 -16037.884 -16118.246 -16118.246 311.01026 311.01026 36252.761 36252.761 -1282.3989 -1282.3989 Loop time of 8.66493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.971 ns/day, 2.407 hours/ns, 115.408 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.342 | 8.342 | 8.342 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083726 | 0.083726 | 0.083726 | 0.0 | 0.97 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 1.94 Other | | 0.07074 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222602 ave 222602 max 222602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222602 Ave neighs/atom = 111.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.673415752683, Press = -0.675029075221092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16037.884 -16037.884 -16118.246 -16118.246 311.01026 311.01026 36252.761 36252.761 -1282.3989 -1282.3989 62000 -16039.548 -16039.548 -16118.107 -16118.107 304.0302 304.0302 36294.983 36294.983 -3639.5006 -3639.5006 Loop time of 5.86255 on 1 procs for 1000 steps with 2000 atoms Performance: 14.738 ns/day, 1.628 hours/ns, 170.574 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7402 | 5.7402 | 5.7402 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.088461 | 0.088461 | 0.088461 | 0.0 | 1.51 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222560 ave 222560 max 222560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222560 Ave neighs/atom = 111.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.703240655525, Press = 0.5800264622637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16039.548 -16039.548 -16118.107 -16118.107 304.0302 304.0302 36294.983 36294.983 -3639.5006 -3639.5006 63000 -16036.581 -16036.581 -16115.181 -16115.181 304.19224 304.19224 36221.265 36221.265 639.92342 639.92342 Loop time of 7.16377 on 1 procs for 1000 steps with 2000 atoms Performance: 12.061 ns/day, 1.990 hours/ns, 139.591 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9799 | 6.9799 | 6.9799 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 1.81 Other | | 0.03073 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222524 ave 222524 max 222524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222524 Ave neighs/atom = 111.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.701177400537, Press = 1.20205820081712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16036.581 -16036.581 -16115.181 -16115.181 304.19224 304.19224 36221.265 36221.265 639.92342 639.92342 64000 -16038.166 -16038.166 -16120.431 -16120.431 318.37094 318.37094 36192.387 36192.387 1968.3522 1968.3522 Loop time of 7.92467 on 1 procs for 1000 steps with 2000 atoms Performance: 10.903 ns/day, 2.201 hours/ns, 126.188 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7012 | 7.7012 | 7.7012 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063798 | 0.063798 | 0.063798 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 1.88 Other | | 0.01065 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222428 ave 222428 max 222428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222428 Ave neighs/atom = 111.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719016888299, Press = 0.624163559985777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16038.166 -16038.166 -16120.431 -16120.431 318.37094 318.37094 36192.387 36192.387 1968.3522 1968.3522 65000 -16036.442 -16036.442 -16118.917 -16118.917 319.18534 319.18534 36219.554 36219.554 584.94971 584.94971 Loop time of 5.81057 on 1 procs for 1000 steps with 2000 atoms Performance: 14.869 ns/day, 1.614 hours/ns, 172.100 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6483 | 5.6483 | 5.6483 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063505 | 0.063505 | 0.063505 | 0.0 | 1.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08821 | 0.08821 | 0.08821 | 0.0 | 1.52 Other | | 0.01052 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222742 ave 222742 max 222742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222742 Ave neighs/atom = 111.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.730421450637, Press = 0.00274613845705779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16036.442 -16036.442 -16118.917 -16118.917 319.18534 319.18534 36219.554 36219.554 584.94971 584.94971 66000 -16038.093 -16038.093 -16119.406 -16119.406 314.69075 314.69075 36230.939 36230.939 -182.21817 -182.21817 Loop time of 6.87234 on 1 procs for 1000 steps with 2000 atoms Performance: 12.572 ns/day, 1.909 hours/ns, 145.511 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6891 | 6.6891 | 6.6891 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 2.17 Other | | 0.01066 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222616 ave 222616 max 222616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222616 Ave neighs/atom = 111.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.739733330473, Press = 0.109491013390884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16038.093 -16038.093 -16119.406 -16119.406 314.69075 314.69075 36230.939 36230.939 -182.21817 -182.21817 67000 -16036.144 -16036.144 -16117.351 -16117.351 314.27903 314.27903 36208.719 36208.719 1027.0835 1027.0835 Loop time of 6.73841 on 1 procs for 1000 steps with 2000 atoms Performance: 12.822 ns/day, 1.872 hours/ns, 148.403 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5734 | 6.5734 | 6.5734 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023797 | 0.023797 | 0.023797 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11019 | 0.11019 | 0.11019 | 0.0 | 1.64 Other | | 0.03094 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222686 ave 222686 max 222686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222686 Ave neighs/atom = 111.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.794450870616, Press = -0.194671883864979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16036.144 -16036.144 -16117.351 -16117.351 314.27903 314.27903 36208.719 36208.719 1027.0835 1027.0835 68000 -16037.217 -16037.217 -16117.917 -16117.917 312.31474 312.31474 36250.28 36250.28 -1120.3265 -1120.3265 Loop time of 7.03172 on 1 procs for 1000 steps with 2000 atoms Performance: 12.287 ns/day, 1.953 hours/ns, 142.213 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7948 | 6.7948 | 6.7948 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035947 | 0.035947 | 0.035947 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19002 | 0.19002 | 0.19002 | 0.0 | 2.70 Other | | 0.01089 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222538 ave 222538 max 222538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222538 Ave neighs/atom = 111.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815729956505, Press = -0.312116126064503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16037.217 -16037.217 -16117.917 -16117.917 312.31474 312.31474 36250.28 36250.28 -1120.3265 -1120.3265 69000 -16038.996 -16038.996 -16119.193 -16119.193 310.37098 310.37098 36253.777 36253.777 -1422.757 -1422.757 Loop time of 7.37628 on 1 procs for 1000 steps with 2000 atoms Performance: 11.713 ns/day, 2.049 hours/ns, 135.570 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1519 | 7.1519 | 7.1519 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044057 | 0.044057 | 0.044057 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 2.03 Other | | 0.03067 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222418 ave 222418 max 222418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222418 Ave neighs/atom = 111.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861699890334, Press = 0.437218474865672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16038.996 -16038.996 -16119.193 -16119.193 310.37098 310.37098 36253.777 36253.777 -1422.757 -1422.757 70000 -16036.171 -16036.171 -16115.864 -16115.864 308.41931 308.41931 36227.934 36227.934 74.004213 74.004213 Loop time of 7.26222 on 1 procs for 1000 steps with 2000 atoms Performance: 11.897 ns/day, 2.017 hours/ns, 137.699 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0501 | 7.0501 | 7.0501 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17794 | 0.17794 | 0.17794 | 0.0 | 2.45 Other | | 0.01064 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222444 ave 222444 max 222444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222444 Ave neighs/atom = 111.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861570252212, Press = 0.497270809797708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16036.171 -16036.171 -16115.864 -16115.864 308.41931 308.41931 36227.934 36227.934 74.004213 74.004213 71000 -16038.331 -16038.331 -16118.225 -16118.225 309.19768 309.19768 36221.97 36221.97 421.8575 421.8575 Loop time of 7.40229 on 1 procs for 1000 steps with 2000 atoms Performance: 11.672 ns/day, 2.056 hours/ns, 135.093 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2187 | 7.2187 | 7.2187 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023736 | 0.023736 | 0.023736 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 2.01 Other | | 0.01074 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222380 ave 222380 max 222380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222380 Ave neighs/atom = 111.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859503013159, Press = 1.0309388408566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16038.331 -16038.331 -16118.225 -16118.225 309.19768 309.19768 36221.97 36221.97 421.8575 421.8575 72000 -16036.595 -16036.595 -16117.4 -16117.4 312.7238 312.7238 36201.711 36201.711 1469.8955 1469.8955 Loop time of 6.86388 on 1 procs for 1000 steps with 2000 atoms Performance: 12.588 ns/day, 1.907 hours/ns, 145.690 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5971 | 6.5971 | 6.5971 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043788 | 0.043788 | 0.043788 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 3.09 Other | | 0.01076 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222586 ave 222586 max 222586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222586 Ave neighs/atom = 111.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882457886374, Press = 0.535017070687803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16036.595 -16036.595 -16117.4 -16117.4 312.7238 312.7238 36201.711 36201.711 1469.8955 1469.8955 73000 -16038.953 -16038.953 -16119.591 -16119.591 312.0772 312.0772 36190.647 36190.647 2021.3925 2021.3925 Loop time of 8.00469 on 1 procs for 1000 steps with 2000 atoms Performance: 10.794 ns/day, 2.224 hours/ns, 124.927 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.76 | 7.76 | 7.76 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064047 | 0.064047 | 0.064047 | 0.0 | 0.80 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 1.87 Other | | 0.03069 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222632 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886327362841, Press = 0.0217209797063935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16038.953 -16038.953 -16119.591 -16119.591 312.0772 312.0772 36190.647 36190.647 2021.3925 2021.3925 74000 -16040.902 -16040.902 -16119.1 -16119.1 302.63545 302.63545 36203.572 36203.572 1241.4138 1241.4138 Loop time of 8.79946 on 1 procs for 1000 steps with 2000 atoms Performance: 9.819 ns/day, 2.444 hours/ns, 113.643 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5957 | 8.5957 | 8.5957 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063686 | 0.063686 | 0.063686 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12927 | 0.12927 | 0.12927 | 0.0 | 1.47 Other | | 0.0108 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222638 ave 222638 max 222638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222638 Ave neighs/atom = 111.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895436236305, Press = -0.333955547517975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16040.902 -16040.902 -16119.1 -16119.1 302.63545 302.63545 36203.572 36203.572 1241.4138 1241.4138 75000 -16040.432 -16040.432 -16118.845 -16118.845 303.46549 303.46549 36243.013 36243.013 -752.52267 -752.52267 Loop time of 6.68241 on 1 procs for 1000 steps with 2000 atoms Performance: 12.929 ns/day, 1.856 hours/ns, 149.647 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4805 | 6.4805 | 6.4805 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 2.21 Other | | 0.03059 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222568 ave 222568 max 222568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222568 Ave neighs/atom = 111.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897797158269, Press = -0.823270656341754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16040.432 -16040.432 -16118.845 -16118.845 303.46549 303.46549 36243.013 36243.013 -752.52267 -752.52267 76000 -16037.518 -16037.518 -16116.842 -16116.842 306.99467 306.99467 36291.78 36291.78 -3345.3379 -3345.3379 Loop time of 7.37624 on 1 procs for 1000 steps with 2000 atoms Performance: 11.713 ns/day, 2.049 hours/ns, 135.570 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1734 | 7.1734 | 7.1734 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023533 | 0.023533 | 0.023533 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 2.02 Other | | 0.03061 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222594 ave 222594 max 222594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222594 Ave neighs/atom = 111.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8851151716, Press = -0.297315653779179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16037.518 -16037.518 -16116.842 -16116.842 306.99467 306.99467 36291.78 36291.78 -3345.3379 -3345.3379 77000 -16038.009 -16038.009 -16117.858 -16117.858 309.0237 309.0237 36250.507 36250.507 -1160.0019 -1160.0019 Loop time of 6.68398 on 1 procs for 1000 steps with 2000 atoms Performance: 12.926 ns/day, 1.857 hours/ns, 149.612 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5198 | 6.5198 | 6.5198 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 1.94 Other | | 0.01092 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222330 ave 222330 max 222330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222330 Ave neighs/atom = 111.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892017480913, Press = 0.552793830629391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16038.009 -16038.009 -16117.858 -16117.858 309.0237 309.0237 36250.507 36250.507 -1160.0019 -1160.0019 78000 -16037.65 -16037.65 -16117.807 -16117.807 310.21689 310.21689 36216.713 36216.713 640.82508 640.82508 Loop time of 6.71311 on 1 procs for 1000 steps with 2000 atoms Performance: 12.870 ns/day, 1.865 hours/ns, 148.962 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4496 | 6.4496 | 6.4496 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18938 | 0.18938 | 0.18938 | 0.0 | 2.82 Other | | 0.03069 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222526 ave 222526 max 222526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222526 Ave neighs/atom = 111.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91601587182, Press = 0.611190645650505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16037.65 -16037.65 -16117.807 -16117.807 310.21689 310.21689 36216.713 36216.713 640.82508 640.82508 79000 -16040.794 -16040.794 -16120.474 -16120.474 308.37024 308.37024 36201.758 36201.758 1277.3679 1277.3679 Loop time of 6.7401 on 1 procs for 1000 steps with 2000 atoms Performance: 12.819 ns/day, 1.872 hours/ns, 148.366 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.527 | 6.527 | 6.527 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0535 | 0.0535 | 0.0535 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 2.21 Other | | 0.0107 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222502 ave 222502 max 222502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222502 Ave neighs/atom = 111.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89212162696, Press = 0.56772348454566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16040.794 -16040.794 -16120.474 -16120.474 308.37024 308.37024 36201.758 36201.758 1277.3679 1277.3679 80000 -16036.287 -16036.287 -16117.036 -16117.036 312.50393 312.50393 36198.069 36198.069 1713.2958 1713.2958 Loop time of 5.88678 on 1 procs for 1000 steps with 2000 atoms Performance: 14.677 ns/day, 1.635 hours/ns, 169.872 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6829 | 5.6829 | 5.6829 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043757 | 0.043757 | 0.043757 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 2.20 Other | | 0.03075 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222678 ave 222678 max 222678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222678 Ave neighs/atom = 111.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899084457327, Press = 0.391268803689885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16036.287 -16036.287 -16117.036 -16117.036 312.50393 312.50393 36198.069 36198.069 1713.2958 1713.2958 81000 -16039.838 -16039.838 -16119.29 -16119.29 307.48797 307.48797 36195.337 36195.337 1694.758 1694.758 Loop time of 7.27093 on 1 procs for 1000 steps with 2000 atoms Performance: 11.883 ns/day, 2.020 hours/ns, 137.534 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0661 | 7.0661 | 7.0661 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 2.07 Other | | 0.01062 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222460 ave 222460 max 222460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222460 Ave neighs/atom = 111.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897410541519, Press = -0.163527012310952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16039.838 -16039.838 -16119.29 -16119.29 307.48797 307.48797 36195.337 36195.337 1694.758 1694.758 82000 -16033.806 -16033.806 -16115.648 -16115.648 316.7402 316.7402 36244.023 36244.023 -533.45975 -533.45975 Loop time of 7.61971 on 1 procs for 1000 steps with 2000 atoms Performance: 11.339 ns/day, 2.117 hours/ns, 131.239 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4166 | 7.4166 | 7.4166 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043539 | 0.043539 | 0.043539 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 1.95 Other | | 0.01072 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222652 ave 222652 max 222652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222652 Ave neighs/atom = 111.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910199110092, Press = -0.321067105585198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16033.806 -16033.806 -16115.648 -16115.648 316.7402 316.7402 36244.023 36244.023 -533.45975 -533.45975 83000 -16039.243 -16039.243 -16120.29 -16120.29 313.65679 313.65679 36234.912 36234.912 -404.36679 -404.36679 Loop time of 7.96727 on 1 procs for 1000 steps with 2000 atoms Performance: 10.844 ns/day, 2.213 hours/ns, 125.514 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8342 | 7.8342 | 7.8342 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098782 | 0.098782 | 0.098782 | 0.0 | 1.24 Other | | 0.01053 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222430 ave 222430 max 222430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222430 Ave neighs/atom = 111.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942645309045, Press = 0.353876608788833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16039.243 -16039.243 -16120.29 -16120.29 313.65679 313.65679 36234.912 36234.912 -404.36679 -404.36679 84000 -16037.149 -16037.149 -16118.362 -16118.362 314.30357 314.30357 36246.953 36246.953 -1010.1852 -1010.1852 Loop time of 6.38645 on 1 procs for 1000 steps with 2000 atoms Performance: 13.529 ns/day, 1.774 hours/ns, 156.582 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2003 | 6.2003 | 6.2003 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023604 | 0.023604 | 0.023604 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 2.34 Other | | 0.01297 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222632 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947934165304, Press = 0.387032336979457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16037.149 -16037.149 -16118.362 -16118.362 314.30357 314.30357 36246.953 36246.953 -1010.1852 -1010.1852 85000 -16041.944 -16041.944 -16120.227 -16120.227 302.9657 302.9657 36236.271 36236.271 -606.39751 -606.39751 Loop time of 7.48245 on 1 procs for 1000 steps with 2000 atoms Performance: 11.547 ns/day, 2.078 hours/ns, 133.646 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3387 | 7.3387 | 7.3387 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.089146 | 0.089146 | 0.089146 | 0.0 | 1.19 Other | | 0.03074 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222568 ave 222568 max 222568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222568 Ave neighs/atom = 111.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912092436917, Press = 0.445488198612201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16041.944 -16041.944 -16120.227 -16120.227 302.9657 302.9657 36236.271 36236.271 -606.39751 -606.39751 86000 -16037.371 -16037.371 -16119.851 -16119.851 319.20791 319.20791 36233.588 36233.588 -287.4961 -287.4961 Loop time of 7.95896 on 1 procs for 1000 steps with 2000 atoms Performance: 10.856 ns/day, 2.211 hours/ns, 125.645 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7558 | 7.7558 | 7.7558 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 1.87 Other | | 0.01064 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222584 ave 222584 max 222584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222584 Ave neighs/atom = 111.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908186333054, Press = 0.553473357123433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16037.371 -16037.371 -16119.851 -16119.851 319.20791 319.20791 36233.588 36233.588 -287.4961 -287.4961 87000 -16038.792 -16038.792 -16118.406 -16118.406 308.11369 308.11369 36212.766 36212.766 812.63858 812.63858 Loop time of 7.33606 on 1 procs for 1000 steps with 2000 atoms Performance: 11.777 ns/day, 2.038 hours/ns, 136.313 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.13 | 7.13 | 7.13 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025457 | 0.025457 | 0.025457 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 2.31 Other | | 0.01083 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222576 ave 222576 max 222576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222576 Ave neighs/atom = 111.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890250261716, Press = 1.10078854680213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16038.792 -16038.792 -16118.406 -16118.406 308.11369 308.11369 36212.766 36212.766 812.63858 812.63858 88000 -16039.654 -16039.654 -16120.523 -16120.523 312.97118 312.97118 36193.293 36193.293 1854.4376 1854.4376 Loop time of 8.37498 on 1 procs for 1000 steps with 2000 atoms Performance: 10.316 ns/day, 2.326 hours/ns, 119.403 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1704 | 8.1704 | 8.1704 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043812 | 0.043812 | 0.043812 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 1.79 Other | | 0.01088 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222610 ave 222610 max 222610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222610 Ave neighs/atom = 111.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904098269299, Press = 0.823444978583023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16039.654 -16039.654 -16120.523 -16120.523 312.97118 312.97118 36193.293 36193.293 1854.4376 1854.4376 89000 -16036.505 -16036.505 -16118.454 -16118.454 317.15233 317.15233 36193.643 36193.643 1944.8202 1944.8202 Loop time of 7.53629 on 1 procs for 1000 steps with 2000 atoms Performance: 11.465 ns/day, 2.093 hours/ns, 132.691 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3127 | 7.3127 | 7.3127 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043814 | 0.043814 | 0.043814 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 2.24 Other | | 0.01065 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222714 ave 222714 max 222714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222714 Ave neighs/atom = 111.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873627849782, Press = 0.0415216039956603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16036.505 -16036.505 -16118.454 -16118.454 317.15233 317.15233 36193.643 36193.643 1944.8202 1944.8202 90000 -16040.934 -16040.934 -16121.186 -16121.186 310.58658 310.58658 36224.801 36224.801 -95.59898 -95.59898 Loop time of 8.02537 on 1 procs for 1000 steps with 2000 atoms Performance: 10.766 ns/day, 2.229 hours/ns, 124.605 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7906 | 7.7906 | 7.7906 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023971 | 0.023971 | 0.023971 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17969 | 0.17969 | 0.17969 | 0.0 | 2.24 Other | | 0.03103 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222612 ave 222612 max 222612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222612 Ave neighs/atom = 111.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858315870202, Press = -0.107219370408337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16040.934 -16040.934 -16121.186 -16121.186 310.58658 310.58658 36224.801 36224.801 -95.59898 -95.59898 91000 -16036.93 -16036.93 -16119.206 -16119.206 318.41922 318.41922 36250.261 36250.261 -1099.0551 -1099.0551 Loop time of 7.01831 on 1 procs for 1000 steps with 2000 atoms Performance: 12.311 ns/day, 1.950 hours/ns, 142.484 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8134 | 6.8134 | 6.8134 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043787 | 0.043787 | 0.043787 | 0.0 | 0.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 2.14 Other | | 0.01089 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222644 ave 222644 max 222644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222644 Ave neighs/atom = 111.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.820827594193, Press = 0.0916263714707507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16036.93 -16036.93 -16119.206 -16119.206 318.41922 318.41922 36250.261 36250.261 -1099.0551 -1099.0551 92000 -16040.698 -16040.698 -16120.883 -16120.883 310.32222 310.32222 36214.053 36214.053 667.34083 667.34083 Loop time of 7.28645 on 1 procs for 1000 steps with 2000 atoms Performance: 11.858 ns/day, 2.024 hours/ns, 137.241 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1014 | 7.1014 | 7.1014 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 2.06 Other | | 0.01076 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222538 ave 222538 max 222538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222538 Ave neighs/atom = 111.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824528969312, Press = 0.256156214475432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16040.698 -16040.698 -16120.883 -16120.883 310.32222 310.32222 36214.053 36214.053 667.34083 667.34083 93000 -16036.855 -16036.855 -16117.716 -16117.716 312.94 312.94 36233.133 36233.133 -186.18877 -186.18877 Loop time of 7.11181 on 1 procs for 1000 steps with 2000 atoms Performance: 12.149 ns/day, 1.976 hours/ns, 140.611 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9687 | 6.9687 | 6.9687 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 1.53 Other | | 0.01059 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222770 ave 222770 max 222770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222770 Ave neighs/atom = 111.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802373107165, Press = 0.0463929583437448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16036.855 -16036.855 -16117.716 -16117.716 312.94 312.94 36233.133 36233.133 -186.18877 -186.18877 94000 -16039.516 -16039.516 -16119.214 -16119.214 308.44085 308.44085 36211.31 36211.31 917.25397 917.25397 Loop time of 5.868 on 1 procs for 1000 steps with 2000 atoms Performance: 14.724 ns/day, 1.630 hours/ns, 170.416 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7146 | 5.7146 | 5.7146 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099195 | 0.099195 | 0.099195 | 0.0 | 1.69 Other | | 0.03069 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222546 ave 222546 max 222546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222546 Ave neighs/atom = 111.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801093824831, Press = -0.0633747158274938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16039.516 -16039.516 -16119.214 -16119.214 308.44085 308.44085 36211.31 36211.31 917.25397 917.25397 95000 -16038.102 -16038.102 -16119.167 -16119.167 313.72945 313.72945 36236.569 36236.569 -396.09176 -396.09176 Loop time of 7.24835 on 1 procs for 1000 steps with 2000 atoms Performance: 11.920 ns/day, 2.013 hours/ns, 137.963 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1033 | 7.1033 | 7.1033 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11054 | 0.11054 | 0.11054 | 0.0 | 1.52 Other | | 0.01076 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222694 ave 222694 max 222694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222694 Ave neighs/atom = 111.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.803922053669, Press = -0.0380301996501997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16038.102 -16038.102 -16119.167 -16119.167 313.72945 313.72945 36236.569 36236.569 -396.09176 -396.09176 96000 -16037.581 -16037.581 -16117.988 -16117.988 311.18286 311.18286 36236.58 36236.58 -394.98002 -394.98002 Loop time of 6.29788 on 1 procs for 1000 steps with 2000 atoms Performance: 13.719 ns/day, 1.749 hours/ns, 158.784 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1349 | 6.1349 | 6.1349 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043497 | 0.043497 | 0.043497 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 1.73 Other | | 0.01068 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222662 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804740612721, Press = 0.199759626870408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16037.581 -16037.581 -16117.988 -16117.988 311.18286 311.18286 36236.58 36236.58 -394.98002 -394.98002 97000 -16038.474 -16038.474 -16120.732 -16120.732 318.34716 318.34716 36185.387 36185.387 2154.5056 2154.5056 Loop time of 5.87099 on 1 procs for 1000 steps with 2000 atoms Performance: 14.716 ns/day, 1.631 hours/ns, 170.329 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7079 | 5.7079 | 5.7079 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10851 | 0.10851 | 0.10851 | 0.0 | 1.85 Other | | 0.03066 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222494 ave 222494 max 222494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222494 Ave neighs/atom = 111.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.821000194873, Press = 0.243494923421834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16038.474 -16038.474 -16120.732 -16120.732 318.34716 318.34716 36185.387 36185.387 2154.5056 2154.5056 98000 -16040.463 -16040.463 -16117.784 -16117.784 299.24086 299.24086 36187.116 36187.116 2234.1766 2234.1766 Loop time of 6.59262 on 1 procs for 1000 steps with 2000 atoms Performance: 13.106 ns/day, 1.831 hours/ns, 151.685 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3697 | 6.3697 | 6.3697 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023558 | 0.023558 | 0.023558 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18863 | 0.18863 | 0.18863 | 0.0 | 2.86 Other | | 0.01066 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222640 ave 222640 max 222640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222640 Ave neighs/atom = 111.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825749369898, Press = -0.265618782186431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16040.463 -16040.463 -16117.784 -16117.784 299.24086 299.24086 36187.116 36187.116 2234.1766 2234.1766 99000 -16040.663 -16040.663 -16119.195 -16119.195 303.92931 303.92931 36218.188 36218.188 431.87833 431.87833 Loop time of 8.43853 on 1 procs for 1000 steps with 2000 atoms Performance: 10.239 ns/day, 2.344 hours/ns, 118.504 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.185 | 8.185 | 8.185 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21908 | 0.21908 | 0.21908 | 0.0 | 2.60 Other | | 0.01077 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222658 ave 222658 max 222658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222658 Ave neighs/atom = 111.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823214144348, Press = -0.331577064741695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16040.663 -16040.663 -16119.195 -16119.195 303.92931 303.92931 36218.188 36218.188 431.87833 431.87833 100000 -16036.376 -16036.376 -16117.467 -16117.467 313.83073 313.83073 36262.77 36262.77 -1607.33 -1607.33 Loop time of 6.589 on 1 procs for 1000 steps with 2000 atoms Performance: 13.113 ns/day, 1.830 hours/ns, 151.768 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4453 | 6.4453 | 6.4453 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023297 | 0.023297 | 0.023297 | 0.0 | 0.35 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.10981 | 0.10981 | 0.10981 | 0.0 | 1.67 Other | | 0.01056 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222662 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821675945653, Press = 0.183978765530078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -16036.376 -16036.376 -16117.467 -16117.467 313.83073 313.83073 36262.77 36262.77 -1607.33 -1607.33 101000 -16038.502 -16038.502 -16120.289 -16120.289 316.52173 316.52173 36211.302 36211.302 985.32363 985.32363 Loop time of 8.55733 on 1 procs for 1000 steps with 2000 atoms Performance: 10.097 ns/day, 2.377 hours/ns, 116.859 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3527 | 8.3527 | 8.3527 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044578 | 0.044578 | 0.044578 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 1.74 Other | | 0.01081 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222474 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829318556395, Press = 0.257399533363427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -16038.502 -16038.502 -16120.289 -16120.289 316.52173 316.52173 36211.302 36211.302 985.32363 985.32363 102000 -16039.094 -16039.094 -16119.674 -16119.674 311.85506 311.85506 36182.513 36182.513 2439.6199 2439.6199 Loop time of 7.50898 on 1 procs for 1000 steps with 2000 atoms Performance: 11.506 ns/day, 2.086 hours/ns, 133.174 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2846 | 7.2846 | 7.2846 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063916 | 0.063916 | 0.063916 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 1.99 Other | | 0.01079 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222652 ave 222652 max 222652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222652 Ave neighs/atom = 111.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845593614091, Press = 0.103803296386456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -16039.094 -16039.094 -16119.674 -16119.674 311.85506 311.85506 36182.513 36182.513 2439.6199 2439.6199 103000 -16035.199 -16035.199 -16117.862 -16117.862 319.91616 319.91616 36214.251 36214.251 902.05421 902.05421 Loop time of 7.42548 on 1 procs for 1000 steps with 2000 atoms Performance: 11.636 ns/day, 2.063 hours/ns, 134.671 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2427 | 7.2427 | 7.2427 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083335 | 0.083335 | 0.083335 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088739 | 0.088739 | 0.088739 | 0.0 | 1.20 Other | | 0.01065 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222758 ave 222758 max 222758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222758 Ave neighs/atom = 111.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830349207264, Press = -0.349995961769739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -16035.199 -16035.199 -16117.862 -16117.862 319.91616 319.91616 36214.251 36214.251 902.05421 902.05421 104000 -16039.85 -16039.85 -16118.114 -16118.114 302.88904 302.88904 36242.381 36242.381 -705.26877 -705.26877 Loop time of 8.02745 on 1 procs for 1000 steps with 2000 atoms Performance: 10.763 ns/day, 2.230 hours/ns, 124.573 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7832 | 7.7832 | 7.7832 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06365 | 0.06365 | 0.06365 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 1.87 Other | | 0.03079 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222556 ave 222556 max 222556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222556 Ave neighs/atom = 111.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85366888465, Press = -0.321570296549754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -16039.85 -16039.85 -16118.114 -16118.114 302.88904 302.88904 36242.381 36242.381 -705.26877 -705.26877 105000 -16036.221 -16036.221 -16118.706 -16118.706 319.22348 319.22348 36233.064 36233.064 -11.73676 -11.73676 Loop time of 6.41495 on 1 procs for 1000 steps with 2000 atoms Performance: 13.469 ns/day, 1.782 hours/ns, 155.886 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2125 | 6.2125 | 6.2125 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043939 | 0.043939 | 0.043939 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 2.30 Other | | 0.01077 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222570 ave 222570 max 222570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222570 Ave neighs/atom = 111.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871936191065, Press = 0.040804996421106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -16036.221 -16036.221 -16118.706 -16118.706 319.22348 319.22348 36233.064 36233.064 -11.73676 -11.73676 106000 -16034.341 -16034.341 -16116.141 -16116.141 316.57577 316.57577 36231.26 36231.26 82.795886 82.795886 Loop time of 8.21595 on 1 procs for 1000 steps with 2000 atoms Performance: 10.516 ns/day, 2.282 hours/ns, 121.714 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.963 | 7.963 | 7.963 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044256 | 0.044256 | 0.044256 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19769 | 0.19769 | 0.19769 | 0.0 | 2.41 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222668 ave 222668 max 222668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222668 Ave neighs/atom = 111.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876402972434, Press = 0.14111013814317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -16034.341 -16034.341 -16116.141 -16116.141 316.57577 316.57577 36231.26 36231.26 82.795886 82.795886 107000 -16037.334 -16037.334 -16121.681 -16121.681 326.43067 326.43067 36239.009 36239.009 -713.17762 -713.17762 Loop time of 9.36237 on 1 procs for 1000 steps with 2000 atoms Performance: 9.228 ns/day, 2.601 hours/ns, 106.811 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1393 | 9.1393 | 9.1393 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 1.79 Other | | 0.03098 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222558 ave 222558 max 222558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222558 Ave neighs/atom = 111.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916377553004, Press = -0.234389912778944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -16037.334 -16037.334 -16121.681 -16121.681 326.43067 326.43067 36239.009 36239.009 -713.17762 -713.17762 108000 -16037.268 -16037.268 -16117.598 -16117.598 310.88712 310.88712 36265.732 36265.732 -1878.772 -1878.772 Loop time of 8.34779 on 1 procs for 1000 steps with 2000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.792 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.104 | 8.104 | 8.104 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064695 | 0.064695 | 0.064695 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 1.77 Other | | 0.03113 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222648 ave 222648 max 222648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222648 Ave neighs/atom = 111.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91501291906, Press = -0.418263724586643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -16037.268 -16037.268 -16117.598 -16117.598 310.88712 310.88712 36265.732 36265.732 -1878.772 -1878.772 109000 -16041.454 -16041.454 -16119.092 -16119.092 300.46538 300.46538 36328.502 36328.502 -5398.1154 -5398.1154 Loop time of 8.35006 on 1 procs for 1000 steps with 2000 atoms Performance: 10.347 ns/day, 2.319 hours/ns, 119.760 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1074 | 8.1074 | 8.1074 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044246 | 0.044246 | 0.044246 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 2.25 Other | | 0.01079 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222522 ave 222522 max 222522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222522 Ave neighs/atom = 111.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900479712731, Press = -0.132615055027117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -16041.454 -16041.454 -16119.092 -16119.092 300.46538 300.46538 36328.502 36328.502 -5398.1154 -5398.1154 110000 -16035.216 -16035.216 -16117.41 -16117.41 318.09625 318.09625 36263.94 36263.94 -1735.8875 -1735.8875 Loop time of 8.51246 on 1 procs for 1000 steps with 2000 atoms Performance: 10.150 ns/day, 2.365 hours/ns, 117.475 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3287 | 8.3287 | 8.3287 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024345 | 0.024345 | 0.024345 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.51 Other | | 0.03106 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222400 ave 222400 max 222400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222400 Ave neighs/atom = 111.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895754576712, Press = 0.496808802814441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -16035.216 -16035.216 -16117.41 -16117.41 318.09625 318.09625 36263.94 36263.94 -1735.8875 -1735.8875 111000 -16038.339 -16038.339 -16119.49 -16119.49 314.06073 314.06073 36221.939 36221.939 319.39615 319.39615 Loop time of 8.54808 on 1 procs for 1000 steps with 2000 atoms Performance: 10.108 ns/day, 2.374 hours/ns, 116.985 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2653 | 8.2653 | 8.2653 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064271 | 0.064271 | 0.064271 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18753 | 0.18753 | 0.18753 | 0.0 | 2.19 Other | | 0.03093 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222528 ave 222528 max 222528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222528 Ave neighs/atom = 111.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892848834278, Press = 0.377531572937428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -16038.339 -16038.339 -16119.49 -16119.49 314.06073 314.06073 36221.939 36221.939 319.39615 319.39615 112000 -16040.414 -16040.414 -16118.54 -16118.54 302.3548 302.3548 36190.019 36190.019 2100.5872 2100.5872 Loop time of 9.41377 on 1 procs for 1000 steps with 2000 atoms Performance: 9.178 ns/day, 2.615 hours/ns, 106.227 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2513 | 9.2513 | 9.2513 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024327 | 0.024327 | 0.024327 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12728 | 0.12728 | 0.12728 | 0.0 | 1.35 Other | | 0.01084 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222526 ave 222526 max 222526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222526 Ave neighs/atom = 111.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87932752815, Press = 0.437362372190144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -16040.414 -16040.414 -16118.54 -16118.54 302.3548 302.3548 36190.019 36190.019 2100.5872 2100.5872 113000 -16035.04 -16035.04 -16119.159 -16119.159 325.54741 325.54741 36195.11 36195.11 2012.7918 2012.7918 Loop time of 9.47907 on 1 procs for 1000 steps with 2000 atoms Performance: 9.115 ns/day, 2.633 hours/ns, 105.496 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2351 | 9.2351 | 9.2351 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084435 | 0.084435 | 0.084435 | 0.0 | 0.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12851 | 0.12851 | 0.12851 | 0.0 | 1.36 Other | | 0.03097 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222704 ave 222704 max 222704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222704 Ave neighs/atom = 111.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874767977982, Press = -0.0464678014401487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -16035.04 -16035.04 -16119.159 -16119.159 325.54741 325.54741 36195.11 36195.11 2012.7918 2012.7918 114000 -16039.152 -16039.152 -16119.84 -16119.84 312.2733 312.2733 36215.952 36215.952 707.29021 707.29021 Loop time of 9.58647 on 1 procs for 1000 steps with 2000 atoms Performance: 9.013 ns/day, 2.663 hours/ns, 104.314 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3004 | 9.3004 | 9.3004 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24986 | 0.24986 | 0.24986 | 0.0 | 2.61 Other | | 0.01117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222788 ave 222788 max 222788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222788 Ave neighs/atom = 111.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907989862544, Press = -0.255362996372941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -16039.152 -16039.152 -16119.84 -16119.84 312.2733 312.2733 36215.952 36215.952 707.29021 707.29021 115000 -16033.724 -16033.724 -16116.321 -16116.321 319.65688 319.65688 36239.286 36239.286 -289.50942 -289.50942 Loop time of 9.38292 on 1 procs for 1000 steps with 2000 atoms Performance: 9.208 ns/day, 2.606 hours/ns, 106.577 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1389 | 9.1389 | 9.1389 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064256 | 0.064256 | 0.064256 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 1.59 Other | | 0.03106 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222738 ave 222738 max 222738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222738 Ave neighs/atom = 111.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922813708159, Press = -0.0440595583318499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -16033.724 -16033.724 -16116.321 -16116.321 319.65688 319.65688 36239.286 36239.286 -289.50942 -289.50942 116000 -16036.631 -16036.631 -16119.07 -16119.07 319.04778 319.04778 36251.642 36251.642 -1090.9241 -1090.9241 Loop time of 9.35786 on 1 procs for 1000 steps with 2000 atoms Performance: 9.233 ns/day, 2.599 hours/ns, 106.862 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1345 | 9.1345 | 9.1345 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 1.80 Other | | 0.03097 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222552 ave 222552 max 222552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222552 Ave neighs/atom = 111.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.926097639037, Press = 0.130199008778247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -16036.631 -16036.631 -16119.07 -16119.07 319.04778 319.04778 36251.642 36251.642 -1090.9241 -1090.9241 117000 -16040.307 -16040.307 -16119.724 -16119.724 307.35227 307.35227 36247.525 36247.525 -1018.6544 -1018.6544 Loop time of 8.27623 on 1 procs for 1000 steps with 2000 atoms Performance: 10.440 ns/day, 2.299 hours/ns, 120.828 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0457 | 8.0457 | 8.0457 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 0.61 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.16854 | 0.16854 | 0.16854 | 0.0 | 2.04 Other | | 0.01112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222522 ave 222522 max 222522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222522 Ave neighs/atom = 111.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929481093708, Press = 0.283321633963191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -16040.307 -16040.307 -16119.724 -16119.724 307.35227 307.35227 36247.525 36247.525 -1018.6544 -1018.6544 118000 -16038.433 -16038.433 -16118.034 -16118.034 308.06362 308.06362 36235.538 36235.538 -274.50845 -274.50845 Loop time of 9.09364 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.967 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8092 | 8.8092 | 8.8092 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24898 | 0.24898 | 0.24898 | 0.0 | 2.74 Other | | 0.01109 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222666 ave 222666 max 222666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222666 Ave neighs/atom = 111.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934809849362, Press = 0.149130535195185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -16038.433 -16038.433 -16118.034 -16118.034 308.06362 308.06362 36235.538 36235.538 -274.50845 -274.50845 119000 -16040.288 -16040.288 -16117.779 -16117.779 299.89956 299.89956 36233.742 36233.742 -142.86648 -142.86648 Loop time of 9.33515 on 1 procs for 1000 steps with 2000 atoms Performance: 9.255 ns/day, 2.593 hours/ns, 107.122 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1327 | 9.1327 | 9.1327 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064173 | 0.064173 | 0.064173 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12716 | 0.12716 | 0.12716 | 0.0 | 1.36 Other | | 0.01108 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222504 ave 222504 max 222504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222504 Ave neighs/atom = 111.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935586106513, Press = 0.396093095623281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -16040.288 -16040.288 -16117.779 -16117.779 299.89956 299.89956 36233.742 36233.742 -142.86648 -142.86648 120000 -16035.794 -16035.794 -16116.448 -16116.448 312.13857 312.13857 36221.427 36221.427 697.64926 697.64926 Loop time of 8.26194 on 1 procs for 1000 steps with 2000 atoms Performance: 10.458 ns/day, 2.295 hours/ns, 121.037 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1201 | 8.1201 | 8.1201 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10693 | 0.10693 | 0.10693 | 0.0 | 1.29 Other | | 0.01084 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222540 ave 222540 max 222540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222540 Ave neighs/atom = 111.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928633614875, Press = 0.399379261237206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -16035.794 -16035.794 -16116.448 -16116.448 312.13857 312.13857 36221.427 36221.427 697.64926 697.64926 121000 -16041.473 -16041.473 -16121.163 -16121.163 308.40615 308.40615 36210.102 36210.102 901.3296 901.3296 Loop time of 8.40136 on 1 procs for 1000 steps with 2000 atoms Performance: 10.284 ns/day, 2.334 hours/ns, 119.028 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2055 | 8.2055 | 8.2055 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16066 | 0.16066 | 0.16066 | 0.0 | 1.91 Other | | 0.01097 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222496 ave 222496 max 222496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222496 Ave neighs/atom = 111.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920577000487, Press = 0.383141033754054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -16041.473 -16041.473 -16121.163 -16121.163 308.40615 308.40615 36210.102 36210.102 901.3296 901.3296 122000 -16038.125 -16038.125 -16118.682 -16118.682 311.76494 311.76494 36225.761 36225.761 238.32517 238.32517 Loop time of 8.46683 on 1 procs for 1000 steps with 2000 atoms Performance: 10.205 ns/day, 2.352 hours/ns, 118.108 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3232 | 8.3232 | 8.3232 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02413 | 0.02413 | 0.02413 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10786 | 0.10786 | 0.10786 | 0.0 | 1.27 Other | | 0.0116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222732 ave 222732 max 222732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222732 Ave neighs/atom = 111.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917167559659, Press = 0.132501872407597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -16038.125 -16038.125 -16118.682 -16118.682 311.76494 311.76494 36225.761 36225.761 238.32517 238.32517 123000 -16039.505 -16039.505 -16120.015 -16120.015 311.58331 311.58331 36241.392 36241.392 -835.20835 -835.20835 Loop time of 8.1501 on 1 procs for 1000 steps with 2000 atoms Performance: 10.601 ns/day, 2.264 hours/ns, 122.698 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8488 | 7.8488 | 7.8488 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024186 | 0.024186 | 0.024186 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2661 | 0.2661 | 0.2661 | 0.0 | 3.27 Other | | 0.01098 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222576 ave 222576 max 222576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222576 Ave neighs/atom = 111.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91746421356, Press = -0.0991098056132044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -16039.505 -16039.505 -16120.015 -16120.015 311.58331 311.58331 36241.392 36241.392 -835.20835 -835.20835 124000 -16036.772 -16036.772 -16117.812 -16117.812 313.63344 313.63344 36312.698 36312.698 -4382.8604 -4382.8604 Loop time of 6.97253 on 1 procs for 1000 steps with 2000 atoms Performance: 12.391 ns/day, 1.937 hours/ns, 143.420 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7693 | 6.7693 | 6.7693 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 2.13 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222596 ave 222596 max 222596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222596 Ave neighs/atom = 111.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927103041901, Press = -0.037523402542446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -16036.772 -16036.772 -16117.812 -16117.812 313.63344 313.63344 36312.698 36312.698 -4382.8604 -4382.8604 125000 -16043.1 -16043.1 -16122.254 -16122.254 306.33326 306.33326 36244.291 36244.291 -1032.502 -1032.502 Loop time of 8.38358 on 1 procs for 1000 steps with 2000 atoms Performance: 10.306 ns/day, 2.329 hours/ns, 119.281 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1405 | 8.1405 | 8.1405 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043981 | 0.043981 | 0.043981 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18825 | 0.18825 | 0.18825 | 0.0 | 2.25 Other | | 0.01087 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222360 ave 222360 max 222360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222360 Ave neighs/atom = 111.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919527558613, Press = 0.438365160340012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -16043.1 -16043.1 -16122.254 -16122.254 306.33326 306.33326 36244.291 36244.291 -1032.502 -1032.502 126000 -16036.091 -16036.091 -16116.904 -16116.904 312.75423 312.75423 36219.371 36219.371 681.51187 681.51187 Loop time of 6.80271 on 1 procs for 1000 steps with 2000 atoms Performance: 12.701 ns/day, 1.890 hours/ns, 147.000 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5977 | 6.5977 | 6.5977 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1688 | 0.1688 | 0.1688 | 0.0 | 2.48 Other | | 0.01085 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222656 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 111.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9068707789, Press = 0.414850597439621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -16036.091 -16036.091 -16116.904 -16116.904 312.75423 312.75423 36219.371 36219.371 681.51187 681.51187 127000 -16038.48 -16038.48 -16119.181 -16119.181 312.32256 312.32256 36180.129 36180.129 2518.8704 2518.8704 Loop time of 7.92357 on 1 procs for 1000 steps with 2000 atoms Performance: 10.904 ns/day, 2.201 hours/ns, 126.206 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7797 | 7.7797 | 7.7797 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 1.37 Other | | 0.011 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222506 ave 222506 max 222506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222506 Ave neighs/atom = 111.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909885195244, Press = 0.0816254826111714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -16038.48 -16038.48 -16119.181 -16119.181 312.32256 312.32256 36180.129 36180.129 2518.8704 2518.8704 128000 -16034.835 -16034.835 -16115.413 -16115.413 311.84217 311.84217 36213.752 36213.752 1133.9862 1133.9862 Loop time of 8.78236 on 1 procs for 1000 steps with 2000 atoms Performance: 9.838 ns/day, 2.440 hours/ns, 113.865 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5391 | 8.5391 | 8.5391 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064184 | 0.064184 | 0.064184 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 1.69 Other | | 0.03088 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222712 ave 222712 max 222712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222712 Ave neighs/atom = 111.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92483195105, Press = 0.00393838497506437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -16034.835 -16034.835 -16115.413 -16115.413 311.84217 311.84217 36213.752 36213.752 1133.9862 1133.9862 129000 -16039.207 -16039.207 -16117.315 -16117.315 302.28309 302.28309 36236.587 36236.587 -390.80479 -390.80479 Loop time of 9.40409 on 1 procs for 1000 steps with 2000 atoms Performance: 9.187 ns/day, 2.612 hours/ns, 106.337 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1401 | 9.1401 | 9.1401 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024131 | 0.024131 | 0.024131 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20878 | 0.20878 | 0.20878 | 0.0 | 2.22 Other | | 0.03103 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222474 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 36228.9827594809 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0