# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.316263794898987*${_u_distance} variable latticeconst_converted equal 3.316263794898987*1 lattice bcc ${latticeconst_converted} lattice bcc 3.31626379489899 Lattice spacing in x,y,z = 3.31626 3.31626 3.31626 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.1626 33.1626 33.1626) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000225067 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_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 36470.9611404458 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*1*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36470.9611404458*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36470.9611404458 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23627.394 -23627.394 -23703.141 -23703.141 293.15 293.15 36470.961 36470.961 2218.3832 2218.3832 1000 -23548.809 -23548.809 -23629.729 -23629.729 313.16707 313.16707 36457.984 36457.984 5310.7369 5310.7369 Loop time of 208.837 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 58.010 hours/ns, 4.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.74 | 208.74 | 208.74 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.06817 | 0.06817 | 0.06817 | 0.0 | 0.03 Other | | 0.009342 | | | 0.00 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23548.809 -23548.809 -23629.729 -23629.729 313.16707 313.16707 36457.984 36457.984 5310.7369 5310.7369 2000 -23552.557 -23552.557 -23625.467 -23625.467 282.17065 282.17065 36598.992 36598.992 -2387.4637 -2387.4637 Loop time of 211.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.702 hours/ns, 4.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.23 | 211.23 | 211.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.067927 | 0.067927 | 0.067927 | 0.0 | 0.03 Other | | 0.009353 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127658 ave 127658 max 127658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127658 Ave neighs/atom = 63.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23552.557 -23552.557 -23625.467 -23625.467 282.17065 282.17065 36598.992 36598.992 -2387.4637 -2387.4637 3000 -23549.107 -23549.107 -23628.581 -23628.581 307.57143 307.57143 36542.306 36542.306 740.07688 740.07688 Loop time of 206.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.271 hours/ns, 4.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.08 | 206.08 | 206.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.067496 | 0.067496 | 0.067496 | 0.0 | 0.03 Other | | 0.00931 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127612 ave 127612 max 127612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127612 Ave neighs/atom = 63.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23549.107 -23549.107 -23628.581 -23628.581 307.57143 307.57143 36542.306 36542.306 740.07688 740.07688 4000 -23550.612 -23550.612 -23623.372 -23623.372 281.58989 281.58989 36568.644 36568.644 -699.85413 -699.85413 Loop time of 207.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.640 hours/ns, 4.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.41 | 207.41 | 207.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.067659 | 0.067659 | 0.067659 | 0.0 | 0.03 Other | | 0.009293 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127568 ave 127568 max 127568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127568 Ave neighs/atom = 63.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23550.612 -23550.612 -23623.372 -23623.372 281.58989 281.58989 36568.644 36568.644 -699.85413 -699.85413 5000 -23551.044 -23551.044 -23629.658 -23629.658 304.24512 304.24512 36595.928 36595.928 -2307.1513 -2307.1513 Loop time of 207.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.757 hours/ns, 4.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.83 | 207.83 | 207.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.06806 | 0.06806 | 0.06806 | 0.0 | 0.03 Other | | 0.009204 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127574 ave 127574 max 127574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127574 Ave neighs/atom = 63.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.251341154743, Press = 512.614412328316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23551.044 -23551.044 -23629.658 -23629.658 304.24512 304.24512 36595.928 36595.928 -2307.1513 -2307.1513 6000 -23549.593 -23549.593 -23626.858 -23626.858 299.02308 299.02308 36580.721 36580.721 -1455.4354 -1455.4354 Loop time of 206.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.488 hours/ns, 4.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.86 | 206.86 | 206.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071038 | 0.071038 | 0.071038 | 0.0 | 0.03 Other | | 0.009279 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127550 ave 127550 max 127550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127550 Ave neighs/atom = 63.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.387514120031, Press = -23.1840012847166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23549.593 -23549.593 -23626.858 -23626.858 299.02308 299.02308 36580.721 36580.721 -1455.4354 -1455.4354 7000 -23553.099 -23553.099 -23628.042 -23628.042 290.03804 290.03804 36503.731 36503.731 2648.1681 2648.1681 Loop time of 210.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.396 hours/ns, 4.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.12 | 210.12 | 210.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071419 | 0.071419 | 0.071419 | 0.0 | 0.03 Other | | 0.009423 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127570 ave 127570 max 127570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127570 Ave neighs/atom = 63.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01064454656, Press = 12.4464314449114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23553.099 -23553.099 -23628.042 -23628.042 290.03804 290.03804 36503.731 36503.731 2648.1681 2648.1681 8000 -23550.209 -23550.209 -23626.411 -23626.411 294.90845 294.90845 36555.926 36555.926 108.93553 108.93553 Loop time of 207.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.677 hours/ns, 4.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.53 | 207.53 | 207.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.07203 | 0.07203 | 0.07203 | 0.0 | 0.03 Other | | 0.009296 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 63.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910630187281, Press = 30.4879790871774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23550.209 -23550.209 -23626.411 -23626.411 294.90845 294.90845 36555.926 36555.926 108.93553 108.93553 9000 -23550.062 -23550.062 -23625.419 -23625.419 291.63781 291.63781 36555.457 36555.457 51.387628 51.387628 Loop time of 206.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.290 hours/ns, 4.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.14 | 206.14 | 206.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070798 | 0.070798 | 0.070798 | 0.0 | 0.03 Other | | 0.009267 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127666 ave 127666 max 127666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127666 Ave neighs/atom = 63.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.012880732038, Press = 0.218781948265167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23550.062 -23550.062 -23625.419 -23625.419 291.63781 291.63781 36555.457 36555.457 51.387628 51.387628 10000 -23550.643 -23550.643 -23627.087 -23627.087 295.84766 295.84766 36565.217 36565.217 -586.1467 -586.1467 Loop time of 210.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.345 hours/ns, 4.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.94 | 209.94 | 209.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.071435 | 0.071435 | 0.071435 | 0.0 | 0.03 Other | | 0.009336 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127556 ave 127556 max 127556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127556 Ave neighs/atom = 63.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842229158617, Press = 8.83905567563506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23550.643 -23550.643 -23627.087 -23627.087 295.84766 295.84766 36565.217 36565.217 -586.1467 -586.1467 11000 -23550.366 -23550.366 -23625.169 -23625.169 289.49599 289.49599 36594.255 36594.255 -2240.8161 -2240.8161 Loop time of 206.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.354 hours/ns, 4.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.37 | 206.37 | 206.37 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.070777 | 0.070777 | 0.070777 | 0.0 | 0.03 Other | | 0.009244 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 63.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843488486194, Press = 0.79625615911753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23550.366 -23550.366 -23625.169 -23625.169 289.49599 289.49599 36594.255 36594.255 -2240.8161 -2240.8161 12000 -23550.465 -23550.465 -23623.771 -23623.771 283.69876 283.69876 36574.578 36574.578 -797.71061 -797.71061 Loop time of 207.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.518 hours/ns, 4.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.96 | 206.96 | 206.96 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070487 | 0.070487 | 0.070487 | 0.0 | 0.03 Other | | 0.009301 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 63.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912275362036, Press = 6.97648196863543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23550.465 -23550.465 -23623.771 -23623.771 283.69876 283.69876 36574.578 36574.578 -797.71061 -797.71061 13000 -23549.316 -23549.316 -23623.02 -23623.02 285.24228 285.24228 36568.621 36568.621 -916.44981 -916.44981 Loop time of 209.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.173 hours/ns, 4.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.32 | 209.32 | 209.32 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071 | 0.071 | 0.071 | 0.0 | 0.03 Other | | 0.009237 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4101 ave 4101 max 4101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127554 ave 127554 max 127554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127554 Ave neighs/atom = 63.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761275107041, Press = 6.0396812264475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23549.316 -23549.316 -23623.02 -23623.02 285.24228 285.24228 36568.621 36568.621 -916.44981 -916.44981 14000 -23550.258 -23550.258 -23623.904 -23623.904 285.01984 285.01984 36568.379 36568.379 -1070.9108 -1070.9108 Loop time of 207.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.629 hours/ns, 4.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.36 | 207.36 | 207.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.070953 | 0.070953 | 0.070953 | 0.0 | 0.03 Other | | 0.009266 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127598 ave 127598 max 127598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127598 Ave neighs/atom = 63.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.588012696827, Press = 0.228284306073158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23550.258 -23550.258 -23623.904 -23623.904 285.01984 285.01984 36568.379 36568.379 -1070.9108 -1070.9108 15000 -23546.121 -23546.121 -23624.966 -23624.966 305.13647 305.13647 36526.761 36526.761 1712.5742 1712.5742 Loop time of 209.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.319 hours/ns, 4.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.84 | 209.84 | 209.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.071395 | 0.071395 | 0.071395 | 0.0 | 0.03 Other | | 0.009373 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127572 ave 127572 max 127572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127572 Ave neighs/atom = 63.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.648249009561, Press = 2.29908726455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23546.121 -23546.121 -23624.966 -23624.966 305.13647 305.13647 36526.761 36526.761 1712.5742 1712.5742 16000 -23552.005 -23552.005 -23629.325 -23629.325 299.23531 299.23531 36582.118 36582.118 -1437.5711 -1437.5711 Loop time of 206.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.447 hours/ns, 4.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.71 | 206.71 | 206.71 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.070863 | 0.070863 | 0.070863 | 0.0 | 0.03 Other | | 0.009211 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127602 ave 127602 max 127602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127602 Ave neighs/atom = 63.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.6650990397, Press = 3.13277872161834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23552.005 -23552.005 -23629.325 -23629.325 299.23531 299.23531 36582.118 36582.118 -1437.5711 -1437.5711 17000 -23550.081 -23550.081 -23628.452 -23628.452 303.30236 303.30236 36528.062 36528.062 1385.956 1385.956 Loop time of 208.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.805 hours/ns, 4.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208 | 208 | 208 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.070932 | 0.070932 | 0.070932 | 0.0 | 0.03 Other | | 0.009268 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127634 ave 127634 max 127634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127634 Ave neighs/atom = 63.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.695794078194, Press = 0.81407371746803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23550.081 -23550.081 -23628.452 -23628.452 303.30236 303.30236 36528.062 36528.062 1385.956 1385.956 18000 -23547.332 -23547.332 -23624.126 -23624.126 297.19975 297.19975 36589.581 36589.581 -2132.5418 -2132.5418 Loop time of 210.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.344 hours/ns, 4.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.94 | 209.94 | 209.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.071448 | 0.071448 | 0.071448 | 0.0 | 0.03 Other | | 0.009289 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127646 ave 127646 max 127646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127646 Ave neighs/atom = 63.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90011081513, Press = 4.37665925190944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23547.332 -23547.332 -23624.126 -23624.126 297.19975 297.19975 36589.581 36589.581 -2132.5418 -2132.5418 19000 -23552.867 -23552.867 -23625.107 -23625.107 279.57741 279.57741 36520.379 36520.379 1825.6758 1825.6758 Loop time of 206.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.398 hours/ns, 4.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.53 | 206.53 | 206.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.070239 | 0.070239 | 0.070239 | 0.0 | 0.03 Other | | 0.009131 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127572 ave 127572 max 127572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127572 Ave neighs/atom = 63.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.828509477671, Press = 0.534182791563847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23552.867 -23552.867 -23625.107 -23625.107 279.57741 279.57741 36520.379 36520.379 1825.6758 1825.6758 20000 -23549.895 -23549.895 -23625.901 -23625.901 294.15116 294.15116 36541.053 36541.053 521.46116 521.46116 Loop time of 204.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.711 hours/ns, 4.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.06 | 204.06 | 204.06 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069904 | 0.069904 | 0.069904 | 0.0 | 0.03 Other | | 0.008924 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127652 ave 127652 max 127652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127652 Ave neighs/atom = 63.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.719108402086, Press = 5.05493578439504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23549.895 -23549.895 -23625.901 -23625.901 294.15116 294.15116 36541.053 36541.053 521.46116 521.46116 21000 -23552.931 -23552.931 -23628.732 -23628.732 293.35807 293.35807 36543.186 36543.186 559.2527 559.2527 Loop time of 206.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.236 hours/ns, 4.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.95 | 205.95 | 205.95 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069855 | 0.069855 | 0.069855 | 0.0 | 0.03 Other | | 0.009111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127642 ave 127642 max 127642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127642 Ave neighs/atom = 63.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.738134442922, Press = -0.147487097107309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23552.931 -23552.931 -23628.732 -23628.732 293.35807 293.35807 36543.186 36543.186 559.2527 559.2527 22000 -23549.991 -23549.991 -23620.954 -23620.954 274.63404 274.63404 36539.982 36539.982 1128.9649 1128.9649 Loop time of 206.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.393 hours/ns, 4.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.51 | 206.51 | 206.51 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.070027 | 0.070027 | 0.070027 | 0.0 | 0.03 Other | | 0.008986 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127620 ave 127620 max 127620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127620 Ave neighs/atom = 63.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.692397832891, Press = 4.84582232729256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23549.991 -23549.991 -23620.954 -23620.954 274.63404 274.63404 36539.982 36539.982 1128.9649 1128.9649 23000 -23550.775 -23550.775 -23625.702 -23625.702 289.97656 289.97656 36558.701 36558.701 -61.459904 -61.459904 Loop time of 207.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.746 hours/ns, 4.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.79 | 207.79 | 207.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.070106 | 0.070106 | 0.070106 | 0.0 | 0.03 Other | | 0.009094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127484 ave 127484 max 127484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127484 Ave neighs/atom = 63.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821306521118, Press = 2.5394938000212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23550.775 -23550.775 -23625.702 -23625.702 289.97656 289.97656 36558.701 36558.701 -61.459904 -61.459904 24000 -23548.317 -23548.317 -23625.108 -23625.108 297.19052 297.19052 36553.473 36553.473 168.61218 168.61218 Loop time of 207.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.599 hours/ns, 4.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.26 | 207.26 | 207.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069962 | 0.069962 | 0.069962 | 0.0 | 0.03 Other | | 0.009045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127568 ave 127568 max 127568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127568 Ave neighs/atom = 63.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914491729056, Press = 3.50472204061341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23548.317 -23548.317 -23625.108 -23625.108 297.19052 297.19052 36553.473 36553.473 168.61218 168.61218 25000 -23552.476 -23552.476 -23625.994 -23625.994 284.52394 284.52394 36600.491 36600.491 -2604.5998 -2604.5998 Loop time of 207.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.557 hours/ns, 4.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.1 | 207.1 | 207.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021088 | 0.021088 | 0.021088 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070599 | 0.070599 | 0.070599 | 0.0 | 0.03 Other | | 0.009068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127564 ave 127564 max 127564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127564 Ave neighs/atom = 63.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957286459354, Press = 1.57143688289935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23552.476 -23552.476 -23625.994 -23625.994 284.52394 284.52394 36600.491 36600.491 -2604.5998 -2604.5998 26000 -23544.221 -23544.221 -23622.587 -23622.587 303.28316 303.28316 36567.25 36567.25 -340.62927 -340.62927 Loop time of 209.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.309 hours/ns, 4.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.81 | 209.81 | 209.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.070837 | 0.070837 | 0.070837 | 0.0 | 0.03 Other | | 0.009077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127528 ave 127528 max 127528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127528 Ave neighs/atom = 63.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.069244401134, Press = 2.42994283939543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23544.221 -23544.221 -23622.587 -23622.587 303.28316 303.28316 36567.25 36567.25 -340.62927 -340.62927 27000 -23552.807 -23552.807 -23628.03 -23628.03 291.11784 291.11784 36535.153 36535.153 917.70733 917.70733 Loop time of 207.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.721 hours/ns, 4.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.7 | 207.7 | 207.7 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.070323 | 0.070323 | 0.070323 | 0.0 | 0.03 Other | | 0.009012 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 63.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1647985933, Press = -0.309601117088233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23552.807 -23552.807 -23628.03 -23628.03 291.11784 291.11784 36535.153 36535.153 917.70733 917.70733 28000 -23548.59 -23548.59 -23624.843 -23624.843 295.10718 295.10718 36546.483 36546.483 392.95192 392.95192 Loop time of 205.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.123 hours/ns, 4.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.54 | 205.54 | 205.54 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.069953 | 0.069953 | 0.069953 | 0.0 | 0.03 Other | | 0.009008 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127592 ave 127592 max 127592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127592 Ave neighs/atom = 63.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15910730848, Press = 4.90819130747509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23548.59 -23548.59 -23624.843 -23624.843 295.10718 295.10718 36546.483 36546.483 392.95192 392.95192 29000 -23550.832 -23550.832 -23624.64 -23624.64 285.64547 285.64547 36566.831 36566.831 -788.16656 -788.16656 Loop time of 207.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.621 hours/ns, 4.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.33 | 207.33 | 207.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021058 | 0.021058 | 0.021058 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0702 | 0.0702 | 0.0702 | 0.0 | 0.03 Other | | 0.009091 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127582 ave 127582 max 127582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127582 Ave neighs/atom = 63.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.087305946304, Press = 2.09946511256722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23550.832 -23550.832 -23624.64 -23624.64 285.64547 285.64547 36566.831 36566.831 -788.16656 -788.16656 30000 -23550 -23550 -23625.053 -23625.053 290.46126 290.46126 36573.782 36573.782 -1054.5101 -1054.5101 Loop time of 198.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.266 hours/ns, 5.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.86 | 198.86 | 198.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069081 | 0.069081 | 0.069081 | 0.0 | 0.03 Other | | 0.008832 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127560 ave 127560 max 127560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127560 Ave neighs/atom = 63.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.070219904478, Press = 0.826695109667776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23550 -23550 -23625.053 -23625.053 290.46126 290.46126 36573.782 36573.782 -1054.5101 -1054.5101 31000 -23552.416 -23552.416 -23626.546 -23626.546 286.89232 286.89232 36516.51 36516.51 2055.6416 2055.6416 Loop time of 204.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.759 hours/ns, 4.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.23 | 204.23 | 204.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.06939 | 0.06939 | 0.06939 | 0.0 | 0.03 Other | | 0.008819 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127520 ave 127520 max 127520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127520 Ave neighs/atom = 63.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.073459005323, Press = -0.214938500763976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23552.416 -23552.416 -23626.546 -23626.546 286.89232 286.89232 36516.51 36516.51 2055.6416 2055.6416 32000 -23550.114 -23550.114 -23628.211 -23628.211 302.24455 302.24455 36558.83 36558.83 -185.0251 -185.0251 Loop time of 202.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.300 hours/ns, 4.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.58 | 202.58 | 202.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.069571 | 0.069571 | 0.069571 | 0.0 | 0.03 Other | | 0.008925 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127592 ave 127592 max 127592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127592 Ave neighs/atom = 63.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.014775902601, Press = 2.24125282841098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23550.114 -23550.114 -23628.211 -23628.211 302.24455 302.24455 36558.83 36558.83 -185.0251 -185.0251 33000 -23554.057 -23554.057 -23629.278 -23629.278 291.11514 291.11514 36557.823 36557.823 -459.1182 -459.1182 Loop time of 203.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.646 hours/ns, 4.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.83 | 203.83 | 203.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020973 | 0.020973 | 0.020973 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069262 | 0.069262 | 0.069262 | 0.0 | 0.03 Other | | 0.008937 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127598 ave 127598 max 127598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127598 Ave neighs/atom = 63.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.939462370153, Press = 0.932701332522449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23554.057 -23554.057 -23629.278 -23629.278 291.11514 291.11514 36557.823 36557.823 -459.1182 -459.1182 34000 -23549.351 -23549.351 -23624.167 -23624.167 289.54492 289.54492 36514.415 36514.415 2257.2458 2257.2458 Loop time of 205.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.000 hours/ns, 4.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.1 | 205.1 | 205.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020865 | 0.020865 | 0.020865 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.070014 | 0.070014 | 0.070014 | 0.0 | 0.03 Other | | 0.00894 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127628 ave 127628 max 127628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127628 Ave neighs/atom = 63.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.886035396355, Press = 1.29080321898849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23549.351 -23549.351 -23624.167 -23624.167 289.54492 289.54492 36514.415 36514.415 2257.2458 2257.2458 35000 -23554.532 -23554.532 -23628.091 -23628.091 284.67957 284.67957 36543.431 36543.431 118.58828 118.58828 Loop time of 200.959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.822 hours/ns, 4.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.86 | 200.86 | 200.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069162 | 0.069162 | 0.069162 | 0.0 | 0.03 Other | | 0.008832 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127572 ave 127572 max 127572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127572 Ave neighs/atom = 63.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807695838076, Press = 2.02886775986374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23554.532 -23554.532 -23628.091 -23628.091 284.67957 284.67957 36543.431 36543.431 118.58828 118.58828 36000 -23550.465 -23550.465 -23627.095 -23627.095 296.56682 296.56682 36546.947 36546.947 328.91742 328.91742 Loop time of 205.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.980 hours/ns, 4.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.03 | 205.03 | 205.03 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021009 | 0.021009 | 0.021009 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069803 | 0.069803 | 0.069803 | 0.0 | 0.03 Other | | 0.008932 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127624 ave 127624 max 127624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127624 Ave neighs/atom = 63.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.713721855757, Press = 0.648485597585465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23550.465 -23550.465 -23627.095 -23627.095 296.56682 296.56682 36546.947 36546.947 328.91742 328.91742 37000 -23548.894 -23548.894 -23626.559 -23626.559 300.57346 300.57346 36548.77 36548.77 158.93996 158.93996 Loop time of 201.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.860 hours/ns, 4.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201 | 201 | 201 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.06932 | 0.06932 | 0.06932 | 0.0 | 0.03 Other | | 0.008853 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4097 ave 4097 max 4097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127614 ave 127614 max 127614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127614 Ave neighs/atom = 63.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.812018556721, Press = 2.25495807661965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23548.894 -23548.894 -23626.559 -23626.559 300.57346 300.57346 36548.77 36548.77 158.93996 158.93996 38000 -23550.166 -23550.166 -23624.931 -23624.931 289.34909 289.34909 36572.548 36572.548 -1141.0424 -1141.0424 Loop time of 201.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.027 hours/ns, 4.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.6 | 201.6 | 201.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069223 | 0.069223 | 0.069223 | 0.0 | 0.03 Other | | 0.008807 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127592 ave 127592 max 127592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127592 Ave neighs/atom = 63.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.827555273476, Press = 1.11069424204866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23550.166 -23550.166 -23624.931 -23624.931 289.34909 289.34909 36572.548 36572.548 -1141.0424 -1141.0424 39000 -23550.772 -23550.772 -23625.234 -23625.234 288.17486 288.17486 36516.023 36516.023 1814.2607 1814.2607 Loop time of 204.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.694 hours/ns, 4.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204 | 204 | 204 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069756 | 0.069756 | 0.069756 | 0.0 | 0.03 Other | | 0.008902 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 63.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87534338074, Press = -0.100880662238798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23550.772 -23550.772 -23625.234 -23625.234 288.17486 288.17486 36516.023 36516.023 1814.2607 1814.2607 40000 -23545.897 -23545.897 -23625.035 -23625.035 306.27267 306.27267 36538.937 36538.937 780.36783 780.36783 Loop time of 199.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.525 hours/ns, 5.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.79 | 199.79 | 199.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.06915 | 0.06915 | 0.06915 | 0.0 | 0.03 Other | | 0.00879 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127650 ave 127650 max 127650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127650 Ave neighs/atom = 63.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.922796037842, Press = 2.02881104785156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23545.897 -23545.897 -23625.035 -23625.035 306.27267 306.27267 36538.937 36538.937 780.36783 780.36783 41000 -23552.955 -23552.955 -23627.677 -23627.677 289.18447 289.18447 36552.08 36552.08 -203.26186 -203.26186 Loop time of 206.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.422 hours/ns, 4.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.62 | 206.62 | 206.62 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021118 | 0.021118 | 0.021118 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.070269 | 0.070269 | 0.070269 | 0.0 | 0.03 Other | | 0.009038 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 63.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97968250183, Press = 0.489005476650907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23552.955 -23552.955 -23627.677 -23627.677 289.18447 289.18447 36552.08 36552.08 -203.26186 -203.26186 42000 -23548.987 -23548.987 -23627.9 -23627.9 305.40085 305.40085 36524.636 36524.636 1563.5226 1563.5226 Loop time of 198.431 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.120 hours/ns, 5.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.33 | 198.33 | 198.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068839 | 0.068839 | 0.068839 | 0.0 | 0.03 Other | | 0.008774 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127634 ave 127634 max 127634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127634 Ave neighs/atom = 63.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941054964486, Press = 1.02777284331711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23548.987 -23548.987 -23627.9 -23627.9 305.40085 305.40085 36524.636 36524.636 1563.5226 1563.5226 43000 -23551.592 -23551.592 -23627.15 -23627.15 292.41524 292.41524 36563.813 36563.813 -707.58983 -707.58983 Loop time of 201.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.025 hours/ns, 4.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.59 | 201.59 | 201.59 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069837 | 0.069837 | 0.069837 | 0.0 | 0.03 Other | | 0.008834 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127650 ave 127650 max 127650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127650 Ave neighs/atom = 63.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918256605569, Press = 1.05408404639793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23551.592 -23551.592 -23627.15 -23627.15 292.41524 292.41524 36563.813 36563.813 -707.58983 -707.58983 44000 -23548.242 -23548.242 -23624.815 -23624.815 296.34549 296.34549 36541.005 36541.005 658.82605 658.82605 Loop time of 201.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.991 hours/ns, 4.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.47 | 201.47 | 201.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069183 | 0.069183 | 0.069183 | 0.0 | 0.03 Other | | 0.008884 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127594 ave 127594 max 127594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127594 Ave neighs/atom = 63.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899334359951, Press = 1.37754858196353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23548.242 -23548.242 -23624.815 -23624.815 296.34549 296.34549 36541.005 36541.005 658.82605 658.82605 45000 -23551.942 -23551.942 -23625.384 -23625.384 284.22911 284.22911 36590.451 36590.451 -2377.1541 -2377.1541 Loop time of 201.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.932 hours/ns, 4.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.26 | 201.26 | 201.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.069172 | 0.069172 | 0.069172 | 0.0 | 0.03 Other | | 0.008835 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127630 ave 127630 max 127630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127630 Ave neighs/atom = 63.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.876572446683, Press = 1.42987126420831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -23551.942 -23551.942 -23625.384 -23625.384 284.22911 284.22911 36590.451 36590.451 -2377.1541 -2377.1541 46000 -23550.312 -23550.312 -23626.178 -23626.178 293.61123 293.61123 36547.533 36547.533 83.348732 83.348732 Loop time of 201.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.892 hours/ns, 4.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.11 | 201.11 | 201.11 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069336 | 0.069336 | 0.069336 | 0.0 | 0.03 Other | | 0.008877 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 63.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.811508600602, Press = -0.229668886093599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -23550.312 -23550.312 -23626.178 -23626.178 293.61123 293.61123 36547.533 36547.533 83.348732 83.348732 47000 -23549.255 -23549.255 -23625.741 -23625.741 296.00898 296.00898 36549.599 36549.599 121.92206 121.92206 Loop time of 199.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.412 hours/ns, 5.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.38 | 199.38 | 199.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068969 | 0.068969 | 0.068969 | 0.0 | 0.03 Other | | 0.008786 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127664 ave 127664 max 127664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127664 Ave neighs/atom = 63.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87623201826, Press = 1.61839062506485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -23549.255 -23549.255 -23625.741 -23625.741 296.00898 296.00898 36549.599 36549.599 121.92206 121.92206 48000 -23551.581 -23551.581 -23628.199 -23628.199 296.51983 296.51983 36571.372 36571.372 -988.90526 -988.90526 Loop time of 202.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.262 hours/ns, 4.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.44 | 202.44 | 202.44 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020843 | 0.020843 | 0.020843 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069426 | 0.069426 | 0.069426 | 0.0 | 0.03 Other | | 0.008934 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127580 ave 127580 max 127580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127580 Ave neighs/atom = 63.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901215340213, Press = -0.569415151860951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -23551.581 -23551.581 -23628.199 -23628.199 296.51983 296.51983 36571.372 36571.372 -988.90526 -988.90526 49000 -23549.066 -23549.066 -23624.786 -23624.786 293.04236 293.04236 36512.743 36512.743 2324.765 2324.765 Loop time of 198.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.247 hours/ns, 5.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.79 | 198.79 | 198.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02064 | 0.02064 | 0.02064 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068957 | 0.068957 | 0.068957 | 0.0 | 0.03 Other | | 0.008792 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4098 ave 4098 max 4098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127628 ave 127628 max 127628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127628 Ave neighs/atom = 63.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.906062787216, Press = 0.717304798010019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -23549.066 -23549.066 -23624.786 -23624.786 293.04236 293.04236 36512.743 36512.743 2324.765 2324.765 50000 -23553.579 -23553.579 -23625.983 -23625.983 280.20799 280.20799 36566.035 36566.035 -987.8502 -987.8502 Loop time of 204.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.857 hours/ns, 4.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.58 | 204.58 | 204.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069992 | 0.069992 | 0.069992 | 0.0 | 0.03 Other | | 0.008925 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4101 ave 4101 max 4101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127584 ave 127584 max 127584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127584 Ave neighs/atom = 63.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925874005962, Press = 1.61200851953533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -23553.579 -23553.579 -23625.983 -23625.983 280.20799 280.20799 36566.035 36566.035 -987.8502 -987.8502 51000 -23550.359 -23550.359 -23625.683 -23625.683 291.51185 291.51185 36556.016 36556.016 -156.23945 -156.23945 Loop time of 201.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.875 hours/ns, 4.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.05 | 201.05 | 201.05 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.06916 | 0.06916 | 0.06916 | 0.0 | 0.03 Other | | 0.008865 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127590 ave 127590 max 127590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127590 Ave neighs/atom = 63.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.871632510099, Press = 0.173766628660106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -23550.359 -23550.359 -23625.683 -23625.683 291.51185 291.51185 36556.016 36556.016 -156.23945 -156.23945 52000 -23549.434 -23549.434 -23625.666 -23625.666 295.02516 295.02516 36552.059 36552.059 -25.080138 -25.080138 Loop time of 201.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.983 hours/ns, 4.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.44 | 201.44 | 201.44 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.069066 | 0.069066 | 0.069066 | 0.0 | 0.03 Other | | 0.008821 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127568 ave 127568 max 127568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127568 Ave neighs/atom = 63.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883479956186, Press = 2.57043559135445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -23549.434 -23549.434 -23625.666 -23625.666 295.02516 295.02516 36552.059 36552.059 -25.080138 -25.080138 53000 -23550.451 -23550.451 -23626.392 -23626.392 293.90041 293.90041 36589.635 36589.635 -2066.3921 -2066.3921 Loop time of 203.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.531 hours/ns, 4.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.41 | 203.41 | 203.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069617 | 0.069617 | 0.069617 | 0.0 | 0.03 Other | | 0.008831 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127622 ave 127622 max 127622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127622 Ave neighs/atom = 63.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888528231588, Press = 0.171432791914545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -23550.451 -23550.451 -23626.392 -23626.392 293.90041 293.90041 36589.635 36589.635 -2066.3921 -2066.3921 54000 -23547.511 -23547.511 -23624.309 -23624.309 297.21676 297.21676 36550.174 36550.174 402.63288 402.63288 Loop time of 202.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.239 hours/ns, 4.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.36 | 202.36 | 202.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069314 | 0.069314 | 0.069314 | 0.0 | 0.03 Other | | 0.008845 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127588 ave 127588 max 127588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127588 Ave neighs/atom = 63.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.949761603071, Press = 1.71806158911275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -23547.511 -23547.511 -23624.309 -23624.309 297.21676 297.21676 36550.174 36550.174 402.63288 402.63288 55000 -23551.885 -23551.885 -23625.757 -23625.757 285.89503 285.89503 36591.683 36591.683 -2314.7161 -2314.7161 Loop time of 201.349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.930 hours/ns, 4.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.25 | 201.25 | 201.25 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.069168 | 0.069168 | 0.069168 | 0.0 | 0.03 Other | | 0.008834 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127582 ave 127582 max 127582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127582 Ave neighs/atom = 63.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973478088011, Press = 0.504353375569863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -23551.885 -23551.885 -23625.757 -23625.757 285.89503 285.89503 36591.683 36591.683 -2314.7161 -2314.7161 56000 -23550.307 -23550.307 -23626.963 -23626.963 296.66788 296.66788 36525.015 36525.015 1349.5517 1349.5517 Loop time of 198.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.090 hours/ns, 5.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.22 | 198.22 | 198.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020534 | 0.020534 | 0.020534 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.068788 | 0.068788 | 0.068788 | 0.0 | 0.03 Other | | 0.008747 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127538 ave 127538 max 127538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127538 Ave neighs/atom = 63.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.986395945576, Press = 0.63862554017074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -23550.307 -23550.307 -23626.963 -23626.963 296.66788 296.66788 36525.015 36525.015 1349.5517 1349.5517 57000 -23549.854 -23549.854 -23625.826 -23625.826 294.02169 294.02169 36521.591 36521.591 1594.1869 1594.1869 Loop time of 198.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.246 hours/ns, 5.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.79 | 198.79 | 198.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068573 | 0.068573 | 0.068573 | 0.0 | 0.03 Other | | 0.008792 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127648 ave 127648 max 127648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127648 Ave neighs/atom = 63.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.047416634805, Press = 1.06529410948081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -23549.854 -23549.854 -23625.826 -23625.826 294.02169 294.02169 36521.591 36521.591 1594.1869 1594.1869 58000 -23550.15 -23550.15 -23626.238 -23626.238 294.46547 294.46547 36526.416 36526.416 1338.1975 1338.1975 Loop time of 198.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.034 hours/ns, 5.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.02 | 198.02 | 198.02 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068702 | 0.068702 | 0.068702 | 0.0 | 0.03 Other | | 0.008715 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127608 ave 127608 max 127608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127608 Ave neighs/atom = 63.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.046446903672, Press = 0.610489013694865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -23550.15 -23550.15 -23626.238 -23626.238 294.46547 294.46547 36526.416 36526.416 1338.1975 1338.1975 59000 -23548.271 -23548.271 -23624.862 -23624.862 296.41336 296.41336 36566.107 36566.107 -776.53792 -776.53792 Loop time of 199.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.318 hours/ns, 5.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.05 | 199.05 | 199.05 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068685 | 0.068685 | 0.068685 | 0.0 | 0.03 Other | | 0.00871 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127612 ave 127612 max 127612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127612 Ave neighs/atom = 63.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089862469597, Press = 0.900930407932591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -23548.271 -23548.271 -23624.862 -23624.862 296.41336 296.41336 36566.107 36566.107 -776.53792 -776.53792 60000 -23548.71 -23548.71 -23625.501 -23625.501 297.18984 297.18984 36573.445 36573.445 -1254.4942 -1254.4942 Loop time of 196.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.625 hours/ns, 5.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.55 | 196.55 | 196.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020473 | 0.020473 | 0.020473 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068462 | 0.068462 | 0.068462 | 0.0 | 0.03 Other | | 0.008708 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127576 ave 127576 max 127576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127576 Ave neighs/atom = 63.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.050081256521, Press = 0.294132441605815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -23548.71 -23548.71 -23625.501 -23625.501 297.18984 297.18984 36573.445 36573.445 -1254.4942 -1254.4942 61000 -23552.627 -23552.627 -23626.96 -23626.96 287.67476 287.67476 36485.143 36485.143 3483.2675 3483.2675 Loop time of 200.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.816 hours/ns, 4.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.84 | 200.84 | 200.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069143 | 0.069143 | 0.069143 | 0.0 | 0.03 Other | | 0.008775 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127632 ave 127632 max 127632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127632 Ave neighs/atom = 63.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.027996435032, Press = 1.14093749155693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -23552.627 -23552.627 -23626.96 -23626.96 287.67476 287.67476 36485.143 36485.143 3483.2675 3483.2675 62000 -23550.242 -23550.242 -23626.725 -23626.725 295.99664 295.99664 36574.25 36574.25 -1383.8639 -1383.8639 Loop time of 198.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.041 hours/ns, 5.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.05 | 198.05 | 198.05 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068743 | 0.068743 | 0.068743 | 0.0 | 0.03 Other | | 0.008705 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127644 ave 127644 max 127644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127644 Ave neighs/atom = 63.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.014147644604, Press = 1.62595657112434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -23550.242 -23550.242 -23626.725 -23626.725 295.99664 295.99664 36574.25 36574.25 -1383.8639 -1383.8639 63000 -23550.624 -23550.624 -23626.985 -23626.985 295.52531 295.52531 36570.407 36570.407 -1256.6672 -1256.6672 Loop time of 196.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.658 hours/ns, 5.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.67 | 196.67 | 196.67 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.06888 | 0.06888 | 0.06888 | 0.0 | 0.04 Other | | 0.008683 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127594 ave 127594 max 127594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127594 Ave neighs/atom = 63.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 36553.0767944799 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0