# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520425826311112*${_u_distance} variable latticeconst_converted equal 3.520425826311112*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52042582631111 Lattice spacing in x,y,z = 3.52043 3.52043 3.52043 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2043 35.2043 35.2043) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000454187 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim SNAP_LiHuChen_2018_Ni__MO_913991514986_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43630.0383898769 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43630.0383898769/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43630.0383898769/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43630.0383898769/(1*1*${_u_distance}) variable V0_metal equal 43630.0383898769/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43630.0383898769*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43630.0383898769 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22970.581 -22970.581 -23122.113 -23122.113 293.15 293.15 43630.038 43630.038 3709.7147 3709.7147 1000 -22804.222 -22804.222 -22964.496 -22964.496 310.06119 310.06119 44323.641 44323.641 -2585.1062 -2585.1062 Loop time of 729.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 202.591 hours/ns, 1.371 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.09 | 729.09 | 729.09 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046077 | 0.046077 | 0.046077 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.17026 | 0.17026 | 0.17026 | 0.0 | 0.02 Other | | 0.01863 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22804.222 -22804.222 -22964.496 -22964.496 310.06119 310.06119 44323.641 44323.641 -2585.1062 -2585.1062 2000 -22817.775 -22817.775 -22965.735 -22965.735 286.2388 286.2388 44261.694 44261.694 -200.2577 -200.2577 Loop time of 714.724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.535 hours/ns, 1.399 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 714.46 | 714.46 | 714.46 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075356 | 0.075356 | 0.075356 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16924 | 0.16924 | 0.16924 | 0.0 | 0.02 Other | | 0.01836 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312102 ave 312102 max 312102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312102 Ave neighs/atom = 78.0255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22817.775 -22817.775 -22965.735 -22965.735 286.2388 286.2388 44261.694 44261.694 -200.2577 -200.2577 3000 -22813.821 -22813.821 -22965.673 -22965.673 293.76908 293.76908 44242.868 44242.868 672.23721 672.23721 Loop time of 721.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.334 hours/ns, 1.387 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 720.94 | 720.94 | 720.94 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035689 | 0.035689 | 0.035689 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.03 Other | | 0.01851 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312134 ave 312134 max 312134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312134 Ave neighs/atom = 78.0335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22813.821 -22813.821 -22965.673 -22965.673 293.76908 293.76908 44242.868 44242.868 672.23721 672.23721 4000 -22814.53 -22814.53 -22964.519 -22964.519 290.16251 290.16251 44273.822 44273.822 -502.87528 -502.87528 Loop time of 732.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.339 hours/ns, 1.366 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.7 | 731.7 | 731.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055536 | 0.055536 | 0.055536 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24738 | 0.24738 | 0.24738 | 0.0 | 0.03 Other | | 0.01848 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312144 ave 312144 max 312144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312144 Ave neighs/atom = 78.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22814.53 -22814.53 -22964.519 -22964.519 290.16251 290.16251 44273.822 44273.822 -502.87528 -502.87528 5000 -22817.309 -22817.309 -22964.069 -22964.069 283.91738 283.91738 44252.393 44252.393 487.34766 487.34766 Loop time of 719.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.953 hours/ns, 1.389 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.56 | 719.56 | 719.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21098 | 0.21098 | 0.21098 | 0.0 | 0.03 Other | | 0.01862 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312132 ave 312132 max 312132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312132 Ave neighs/atom = 78.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.488550201373, Press = -758.194495820716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22817.309 -22817.309 -22964.069 -22964.069 283.91738 283.91738 44252.393 44252.393 487.34766 487.34766 6000 -22812.58 -22812.58 -22963.977 -22963.977 292.88672 292.88672 44241.663 44241.663 1105.078 1105.078 Loop time of 718.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.715 hours/ns, 1.391 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 718.69 | 718.69 | 718.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03547 | 0.03547 | 0.03547 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 0.03 Other | | 0.01841 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312112 ave 312112 max 312112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312112 Ave neighs/atom = 78.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.658410193071, Press = 3.66347079361303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22812.58 -22812.58 -22963.977 -22963.977 292.88672 292.88672 44241.663 44241.663 1105.078 1105.078 7000 -22818.15 -22818.15 -22969.14 -22969.14 292.10023 292.10023 44303.044 44303.044 -2484.9348 -2484.9348 Loop time of 731.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.175 hours/ns, 1.367 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.12 | 731.12 | 731.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055509 | 0.055509 | 0.055509 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23399 | 0.23399 | 0.23399 | 0.0 | 0.03 Other | | 0.01851 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016022279838, Press = -16.0370968265637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22818.15 -22818.15 -22969.14 -22969.14 292.10023 292.10023 44303.044 44303.044 -2484.9348 -2484.9348 8000 -22813.176 -22813.176 -22964.795 -22964.795 293.31872 293.31872 44246.233 44246.233 562.98533 562.98533 Loop time of 729.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 202.627 hours/ns, 1.371 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.19 | 729.19 | 729.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055755 | 0.055755 | 0.055755 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19516 | 0.19516 | 0.19516 | 0.0 | 0.03 Other | | 0.01856 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312096 ave 312096 max 312096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312096 Ave neighs/atom = 78.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.088231314167, Press = -22.7497554572925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22813.176 -22813.176 -22964.795 -22964.795 293.31872 293.31872 44246.233 44246.233 562.98533 562.98533 9000 -22815.657 -22815.657 -22965.773 -22965.773 290.40964 290.40964 44222.751 44222.751 1580.4691 1580.4691 Loop time of 728.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.343 hours/ns, 1.373 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.16 | 728.16 | 728.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055869 | 0.055869 | 0.055869 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19541 | 0.19541 | 0.19541 | 0.0 | 0.03 Other | | 0.01847 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312112 ave 312112 max 312112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312112 Ave neighs/atom = 78.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941083508212, Press = -2.05899059792205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22815.657 -22815.657 -22965.773 -22965.773 290.40964 290.40964 44222.751 44222.751 1580.4691 1580.4691 10000 -22814.302 -22814.302 -22965.478 -22965.478 292.4608 292.4608 44266.712 44266.712 -358.4312 -358.4312 Loop time of 731.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.213 hours/ns, 1.367 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.28 | 731.28 | 731.28 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 0.00 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.23512 | 0.23512 | 0.23512 | 0.0 | 0.03 Other | | 0.0185 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862014919487, Press = -2.04569877570337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22814.302 -22814.302 -22965.478 -22965.478 292.4608 292.4608 44266.712 44266.712 -358.4312 -358.4312 11000 -22819.681 -22819.681 -22967.913 -22967.913 286.76446 286.76446 44276.839 44276.839 -1158.0857 -1158.0857 Loop time of 727.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.114 hours/ns, 1.374 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 727.38 | 727.38 | 727.38 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035682 | 0.035682 | 0.035682 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17432 | 0.17432 | 0.17432 | 0.0 | 0.02 Other | | 0.01848 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312106 ave 312106 max 312106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312106 Ave neighs/atom = 78.0265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.481849795414, Press = -6.74701874756181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22819.681 -22819.681 -22967.913 -22967.913 286.76446 286.76446 44276.839 44276.839 -1158.0857 -1158.0857 12000 -22816.127 -22816.127 -22964.348 -22964.348 286.743 286.743 44251.298 44251.298 483.72684 483.72684 Loop time of 736.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.678 hours/ns, 1.357 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 736.57 | 736.57 | 736.57 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035324 | 0.035324 | 0.035324 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21449 | 0.21449 | 0.21449 | 0.0 | 0.03 Other | | 0.01841 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312132 ave 312132 max 312132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312132 Ave neighs/atom = 78.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.521461786982, Press = -6.96585279759624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22816.127 -22816.127 -22964.348 -22964.348 286.743 286.743 44251.298 44251.298 483.72684 483.72684 13000 -22816.835 -22816.835 -22966.626 -22966.626 289.78017 289.78017 44221.011 44221.011 1501.4612 1501.4612 Loop time of 728.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.386 hours/ns, 1.373 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.3 | 728.3 | 728.3 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21427 | 0.21427 | 0.21427 | 0.0 | 0.03 Other | | 0.03826 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312122 ave 312122 max 312122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312122 Ave neighs/atom = 78.0305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.775813096702, Press = -0.822883922846771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22816.835 -22816.835 -22966.626 -22966.626 289.78017 289.78017 44221.011 44221.011 1501.4612 1501.4612 14000 -22809.523 -22809.523 -22964.52 -22964.52 299.8528 299.8528 44300.477 44300.477 -1658.1606 -1658.1606 Loop time of 715.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.873 hours/ns, 1.397 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 715.73 | 715.73 | 715.73 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035655 | 0.035655 | 0.035655 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.02 Other | | 0.0184 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312142 ave 312142 max 312142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312142 Ave neighs/atom = 78.0355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978715365524, Press = -2.61274867369118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22809.523 -22809.523 -22964.52 -22964.52 299.8528 299.8528 44300.477 44300.477 -1658.1606 -1658.1606 15000 -22815.993 -22815.993 -22965.533 -22965.533 289.29464 289.29464 44275.444 44275.444 -783.45259 -783.45259 Loop time of 721.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.400 hours/ns, 1.386 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 721.18 | 721.18 | 721.18 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036333 | 0.036333 | 0.036333 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18496 | 0.18496 | 0.18496 | 0.0 | 0.03 Other | | 0.03841 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312132 ave 312132 max 312132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312132 Ave neighs/atom = 78.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.036893872829, Press = -9.03871374786738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22815.993 -22815.993 -22965.533 -22965.533 289.29464 289.29464 44275.444 44275.444 -783.45259 -783.45259 16000 -22819.028 -22819.028 -22969.783 -22969.783 291.64505 291.64505 44182.232 44182.232 2768.2644 2768.2644 Loop time of 716.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 199.056 hours/ns, 1.395 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 716.31 | 716.31 | 716.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03555 | 0.03555 | 0.03555 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21491 | 0.21491 | 0.21491 | 0.0 | 0.03 Other | | 0.03831 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312118 ave 312118 max 312118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312118 Ave neighs/atom = 78.0295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938537579549, Press = -2.3863289059884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22819.028 -22819.028 -22969.783 -22969.783 291.64505 291.64505 44182.232 44182.232 2768.2644 2768.2644 17000 -22813.189 -22813.189 -22966.161 -22966.161 295.93476 295.93476 44252.808 44252.808 142.28852 142.28852 Loop time of 722.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.709 hours/ns, 1.384 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 722.25 | 722.25 | 722.25 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07055 | 0.07055 | 0.07055 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21436 | 0.21436 | 0.21436 | 0.0 | 0.03 Other | | 0.01832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312128 ave 312128 max 312128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312128 Ave neighs/atom = 78.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79011116607, Press = -1.00976584861952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22813.189 -22813.189 -22966.161 -22966.161 295.93476 295.93476 44252.808 44252.808 142.28852 142.28852 18000 -22815.515 -22815.515 -22968.665 -22968.665 296.27728 296.27728 44256.387 44256.387 -287.96541 -287.96541 Loop time of 723.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.023 hours/ns, 1.382 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 723.37 | 723.37 | 723.37 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055622 | 0.055622 | 0.055622 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23475 | 0.23475 | 0.23475 | 0.0 | 0.03 Other | | 0.01855 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312118 ave 312118 max 312118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312118 Ave neighs/atom = 78.0295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785986000942, Press = -1.96649001316244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22815.515 -22815.515 -22968.665 -22968.665 296.27728 296.27728 44256.387 44256.387 -287.96541 -287.96541 19000 -22818.038 -22818.038 -22966.376 -22966.376 286.96999 286.96999 44264.783 44264.783 -502.35244 -502.35244 Loop time of 718.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.665 hours/ns, 1.391 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 718.52 | 718.52 | 718.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055578 | 0.055578 | 0.055578 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.19447 | 0.19447 | 0.19447 | 0.0 | 0.03 Other | | 0.01847 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312134 ave 312134 max 312134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312134 Ave neighs/atom = 78.0335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820220154229, Press = -5.25657215367761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22818.038 -22818.038 -22966.376 -22966.376 286.96999 286.96999 44264.783 44264.783 -502.35244 -502.35244 20000 -22814.704 -22814.704 -22966.497 -22966.497 293.65441 293.65441 44219.466 44219.466 1612.1091 1612.1091 Loop time of 737.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.894 hours/ns, 1.356 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 737.37 | 737.37 | 737.37 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035696 | 0.035696 | 0.035696 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17519 | 0.17519 | 0.17519 | 0.0 | 0.02 Other | | 0.03845 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312154 ave 312154 max 312154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312154 Ave neighs/atom = 78.0385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.709535066052, Press = -2.41375677242518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22814.704 -22814.704 -22966.497 -22966.497 293.65441 293.65441 44219.466 44219.466 1612.1091 1612.1091 21000 -22817.176 -22817.176 -22967.56 -22967.56 290.92802 290.92802 44250.263 44250.263 39.743917 39.743917 Loop time of 727.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.206 hours/ns, 1.374 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 727.67 | 727.67 | 727.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055605 | 0.055605 | 0.055605 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.02 Other | | 0.03841 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312146 ave 312146 max 312146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312146 Ave neighs/atom = 78.0365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.710663010469, Press = 1.73469939818118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22817.176 -22817.176 -22967.56 -22967.56 290.92802 290.92802 44250.263 44250.263 39.743917 39.743917 22000 -22812.74 -22812.74 -22965.791 -22965.791 296.08728 296.08728 44347.092 44347.092 -3865.4257 -3865.4257 Loop time of 683.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.870 hours/ns, 1.463 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 683.3 | 683.3 | 683.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0355 | 0.0355 | 0.0355 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17473 | 0.17473 | 0.17473 | 0.0 | 0.03 Other | | 0.01836 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.61859202667, Press = -3.2965575807745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22812.74 -22812.74 -22965.791 -22965.791 296.08728 296.08728 44347.092 44347.092 -3865.4257 -3865.4257 23000 -22818.248 -22818.248 -22969.564 -22969.564 292.73055 292.73055 44243.374 44243.374 159.89946 159.89946 Loop time of 679.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.768 hours/ns, 1.472 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 679.31 | 679.31 | 679.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036595 | 0.036595 | 0.036595 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17604 | 0.17604 | 0.17604 | 0.0 | 0.03 Other | | 0.039 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312098 ave 312098 max 312098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312098 Ave neighs/atom = 78.0245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.60650690313, Press = -3.17649726524444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22818.248 -22818.248 -22969.564 -22969.564 292.73055 292.73055 44243.374 44243.374 159.89946 159.89946 24000 -22812.653 -22812.653 -22966.666 -22966.666 297.94908 297.94908 44221.482 44221.482 1610.6733 1610.6733 Loop time of 670.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.376 hours/ns, 1.490 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.7 | 670.7 | 670.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19603 | 0.19603 | 0.19603 | 0.0 | 0.03 Other | | 0.0188 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312168 ave 312168 max 312168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312168 Ave neighs/atom = 78.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.552666357316, Press = -0.853691344400881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22812.653 -22812.653 -22966.666 -22966.666 297.94908 297.94908 44221.482 44221.482 1610.6733 1610.6733 25000 -22814.259 -22814.259 -22963.816 -22963.816 289.32719 289.32719 44283.502 44283.502 -814.75873 -814.75873 Loop time of 676.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.957 hours/ns, 1.478 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.39 | 676.39 | 676.39 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035398 | 0.035398 | 0.035398 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19573 | 0.19573 | 0.19573 | 0.0 | 0.03 Other | | 0.01857 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312140 ave 312140 max 312140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312140 Ave neighs/atom = 78.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.550918303892, Press = -0.692727230917722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22814.259 -22814.259 -22963.816 -22963.816 289.32719 289.32719 44283.502 44283.502 -814.75873 -814.75873 26000 -22818.247 -22818.247 -22968.352 -22968.352 290.38977 290.38977 44232.173 44232.173 698.88154 698.88154 Loop time of 665.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.968 hours/ns, 1.502 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 665.64 | 665.64 | 665.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055449 | 0.055449 | 0.055449 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17456 | 0.17456 | 0.17456 | 0.0 | 0.03 Other | | 0.01837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312086 ave 312086 max 312086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312086 Ave neighs/atom = 78.0215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.551957543212, Press = -3.93612693557304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22818.247 -22818.247 -22968.352 -22968.352 290.38977 290.38977 44232.173 44232.173 698.88154 698.88154 27000 -22813.503 -22813.503 -22969.802 -22969.802 302.37128 302.37128 44184.916 44184.916 2788.396 2788.396 Loop time of 666.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 185.076 hours/ns, 1.501 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 666.04 | 666.04 | 666.04 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035243 | 0.035243 | 0.035243 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.18422 | 0.18422 | 0.18422 | 0.0 | 0.03 Other | | 0.01839 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312160 ave 312160 max 312160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312160 Ave neighs/atom = 78.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.580058310821, Press = 1.10909101491638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22813.503 -22813.503 -22969.802 -22969.802 302.37128 302.37128 44184.916 44184.916 2788.396 2788.396 28000 -22810.939 -22810.939 -22963.778 -22963.778 295.67769 295.67769 44281.335 44281.335 -626.25025 -626.25025 Loop time of 617.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.632 hours/ns, 1.618 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.64 | 617.64 | 617.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0357 | 0.0357 | 0.0357 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17665 | 0.17665 | 0.17665 | 0.0 | 0.03 Other | | 0.01863 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312148 ave 312148 max 312148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312148 Ave neighs/atom = 78.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.575799195368, Press = 0.571181462466471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22810.939 -22810.939 -22963.778 -22963.778 295.67769 295.67769 44281.335 44281.335 -626.25025 -626.25025 29000 -22816.381 -22816.381 -22967.911 -22967.911 293.14354 293.14354 44269.706 44269.706 -864.58643 -864.58643 Loop time of 608.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.934 hours/ns, 1.644 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.95 | 607.95 | 607.95 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035434 | 0.035434 | 0.035434 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.03 Other | | 0.01837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312174 ave 312174 max 312174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312174 Ave neighs/atom = 78.0435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.667967698125, Press = -2.08002745632272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22816.381 -22816.381 -22967.911 -22967.911 293.14354 293.14354 44269.706 44269.706 -864.58643 -864.58643 30000 -22813.746 -22813.746 -22965.434 -22965.434 293.45023 293.45023 44232.647 44232.647 1240.2355 1240.2355 Loop time of 615.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 170.933 hours/ns, 1.625 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.15 | 615.15 | 615.15 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035805 | 0.035805 | 0.035805 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.03 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312148 ave 312148 max 312148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312148 Ave neighs/atom = 78.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.653192009257, Press = -2.11275830050027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22813.746 -22813.746 -22965.434 -22965.434 293.45023 293.45023 44232.647 44232.647 1240.2355 1240.2355 31000 -22812.916 -22812.916 -22966.45 -22966.45 297.02242 297.02242 44217.081 44217.081 1874.1732 1874.1732 Loop time of 616.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.298 hours/ns, 1.622 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.44 | 616.44 | 616.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17825 | 0.17825 | 0.17825 | 0.0 | 0.03 Other | | 0.01851 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.737185711156, Press = 0.920072430397461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22812.916 -22812.916 -22966.45 -22966.45 297.02242 297.02242 44217.081 44217.081 1874.1732 1874.1732 32000 -22814.865 -22814.865 -22965.909 -22965.909 292.20546 292.20546 44326.354 44326.354 -2996.9714 -2996.9714 Loop time of 614.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.584 hours/ns, 1.628 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 613.89 | 613.89 | 613.89 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035363 | 0.035363 | 0.035363 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.03 Other | | 0.02032 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312130 ave 312130 max 312130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312130 Ave neighs/atom = 78.0325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749084981907, Press = -0.974654305066477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22814.865 -22814.865 -22965.909 -22965.909 292.20546 292.20546 44326.354 44326.354 -2996.9714 -2996.9714 33000 -22814.698 -22814.698 -22967.571 -22967.571 295.74305 295.74305 44251.464 44251.464 124.30362 124.30362 Loop time of 611.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 169.803 hours/ns, 1.636 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 611.08 | 611.08 | 611.08 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035767 | 0.035767 | 0.035767 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.03 Other | | 0.01848 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.781079649669, Press = -2.51320933260664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22814.698 -22814.698 -22967.571 -22967.571 295.74305 295.74305 44251.464 44251.464 124.30362 124.30362 34000 -22818.798 -22818.798 -22972.009 -22972.009 296.39633 296.39633 44223.956 44223.956 631.54021 631.54021 Loop time of 616.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.192 hours/ns, 1.623 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.08 | 616.08 | 616.08 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035718 | 0.035718 | 0.035718 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.155 | 0.155 | 0.155 | 0.0 | 0.03 Other | | 0.01848 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.74763167817, Press = -0.434130210981856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22818.798 -22818.798 -22972.009 -22972.009 296.39633 296.39633 44223.956 44223.956 631.54021 631.54021 35000 -22814.319 -22814.319 -22965.651 -22965.651 292.76179 292.76179 44272.323 44272.323 -573.15422 -573.15422 Loop time of 625.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.617 hours/ns, 1.600 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 624.79 | 624.79 | 624.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055628 | 0.055628 | 0.055628 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.02 Other | | 0.01846 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312094 ave 312094 max 312094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312094 Ave neighs/atom = 78.0235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.728807318008, Press = -0.0395773090581375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22814.319 -22814.319 -22965.651 -22965.651 292.76179 292.76179 44272.323 44272.323 -573.15422 -573.15422 36000 -22817.077 -22817.077 -22967.117 -22967.117 290.26372 290.26372 44283.343 44283.343 -1346.2838 -1346.2838 Loop time of 620.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.426 hours/ns, 1.611 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 620.52 | 620.52 | 620.52 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15633 | 0.15633 | 0.15633 | 0.0 | 0.03 Other | | 0.01843 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312126 ave 312126 max 312126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312126 Ave neighs/atom = 78.0315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.745417149408, Press = -1.52263725546434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22817.077 -22817.077 -22967.117 -22967.117 290.26372 290.26372 44283.343 44283.343 -1346.2838 -1346.2838 37000 -22810.413 -22810.413 -22963.984 -22963.984 297.09225 297.09225 44243.437 44243.437 985.79817 985.79817 Loop time of 561.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.003 hours/ns, 1.781 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 561.4 | 561.4 | 561.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.03 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.779517847912, Press = -3.33687276235775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22810.413 -22810.413 -22963.984 -22963.984 297.09225 297.09225 44243.437 44243.437 985.79817 985.79817 38000 -22816.002 -22816.002 -22968.175 -22968.175 294.3898 294.3898 44204.133 44204.133 2071.933 2071.933 Loop time of 559.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.451 hours/ns, 1.787 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 559.42 | 559.42 | 559.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035651 | 0.035651 | 0.035651 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.03 Other | | 0.01863 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312128 ave 312128 max 312128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312128 Ave neighs/atom = 78.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.773444819103, Press = 1.0169822711784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22816.002 -22816.002 -22968.175 -22968.175 294.3898 294.3898 44204.133 44204.133 2071.933 2071.933 39000 -22816.561 -22816.561 -22966.398 -22966.398 289.86911 289.86911 44281.681 44281.681 -1183.7173 -1183.7173 Loop time of 533.091 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.081 hours/ns, 1.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.89 | 532.89 | 532.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034907 | 0.034907 | 0.034907 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312116 ave 312116 max 312116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312116 Ave neighs/atom = 78.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754035454626, Press = 0.00793123414554599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22816.561 -22816.561 -22966.398 -22966.398 289.86911 289.86911 44281.681 44281.681 -1183.7173 -1183.7173 40000 -22815.298 -22815.298 -22966.579 -22966.579 292.66341 292.66341 44275.188 44275.188 -901.88059 -901.88059 Loop time of 521.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.905 hours/ns, 1.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.45 | 521.45 | 521.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.03 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312102 ave 312102 max 312102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312102 Ave neighs/atom = 78.0255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.726497988531, Press = -0.947501278162138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22815.298 -22815.298 -22966.579 -22966.579 292.66341 292.66341 44275.188 44275.188 -901.88059 -901.88059 41000 -22818.055 -22818.055 -22969.824 -22969.824 293.6073 293.6073 44211.135 44211.135 1467.9007 1467.9007 Loop time of 527.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.395 hours/ns, 1.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.82 | 526.82 | 526.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034836 | 0.034836 | 0.034836 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.03 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312132 ave 312132 max 312132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312132 Ave neighs/atom = 78.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.771329090125, Press = -0.478773895717462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22818.055 -22818.055 -22969.824 -22969.824 293.6073 293.6073 44211.135 44211.135 1467.9007 1467.9007 42000 -22813.161 -22813.161 -22966.224 -22966.224 296.11094 296.11094 44260.939 44260.939 -271.43664 -271.43664 Loop time of 521.792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.942 hours/ns, 1.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.59 | 521.59 | 521.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.03 Other | | 0.01781 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312162 ave 312162 max 312162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312162 Ave neighs/atom = 78.0405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.747460212237, Press = 0.845347515871413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22813.161 -22813.161 -22966.224 -22966.224 296.11094 296.11094 44260.939 44260.939 -271.43664 -271.43664 43000 -22821.911 -22821.911 -22967.032 -22967.032 280.74663 280.74663 44308.63 44308.63 -2637.1432 -2637.1432 Loop time of 523.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.416 hours/ns, 1.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.29 | 523.29 | 523.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312140 ave 312140 max 312140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312140 Ave neighs/atom = 78.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.72388709878, Press = -2.64083531862019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22821.911 -22821.911 -22967.032 -22967.032 280.74663 280.74663 44308.63 44308.63 -2637.1432 -2637.1432 44000 -22814.156 -22814.156 -22966.246 -22966.246 294.22846 294.22846 44208.512 44208.512 2197.599 2197.599 Loop time of 523.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.400 hours/ns, 1.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.23 | 523.23 | 523.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034711 | 0.034711 | 0.034711 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.03 Other | | 0.01799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.71064104966, Press = -1.33967197166849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22814.156 -22814.156 -22966.246 -22966.246 294.22846 294.22846 44208.512 44208.512 2197.599 2197.599 45000 -22814.906 -22814.906 -22966.565 -22966.565 293.39462 293.39462 44256.503 44256.503 -42.088434 -42.088434 Loop time of 523.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.292 hours/ns, 1.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.85 | 522.85 | 522.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.03 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312108 ave 312108 max 312108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312108 Ave neighs/atom = 78.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.719796075567, Press = 0.806451689496654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22814.906 -22814.906 -22966.565 -22966.565 293.39462 293.39462 44256.503 44256.503 -42.088434 -42.088434 46000 -22811.997 -22811.997 -22966.105 -22966.105 298.13391 298.13391 44295.779 44295.779 -1687.6215 -1687.6215 Loop time of 523.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.460 hours/ns, 1.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.45 | 523.45 | 523.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034519 | 0.034519 | 0.034519 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15305 | 0.15305 | 0.15305 | 0.0 | 0.03 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312124 ave 312124 max 312124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312124 Ave neighs/atom = 78.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.766984836461, Press = -1.16173501585667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22811.997 -22811.997 -22966.105 -22966.105 298.13391 298.13391 44295.779 44295.779 -1687.6215 -1687.6215 47000 -22815.426 -22815.426 -22967.704 -22967.704 294.59199 294.59199 44254.653 44254.653 -129.19406 -129.19406 Loop time of 522.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.164 hours/ns, 1.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.39 | 522.39 | 522.39 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034465 | 0.034465 | 0.034465 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.03 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312116 ave 312116 max 312116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312116 Ave neighs/atom = 78.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.786614679298, Press = -1.03959405456779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22815.426 -22815.426 -22967.704 -22967.704 294.59199 294.59199 44254.653 44254.653 -129.19406 -129.19406 48000 -22812.929 -22812.929 -22963.895 -22963.895 292.05272 292.05272 44247.077 44247.077 698.01832 698.01832 Loop time of 524.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.590 hours/ns, 1.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.92 | 523.92 | 523.92 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034582 | 0.034582 | 0.034582 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.03 Other | | 0.0179 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312110 ave 312110 max 312110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312110 Ave neighs/atom = 78.0275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800042660917, Press = -0.204296031171852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22812.929 -22812.929 -22963.895 -22963.895 292.05272 292.05272 44247.077 44247.077 698.01832 698.01832 49000 -22820.866 -22820.866 -22968.259 -22968.259 285.14174 285.14174 44269.703 44269.703 -961.22683 -961.22683 Loop time of 521.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.765 hours/ns, 1.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.95 | 520.95 | 520.95 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.03 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312146 ave 312146 max 312146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312146 Ave neighs/atom = 78.0365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780710164108, Press = -0.675043828202661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22820.866 -22820.866 -22968.259 -22968.259 285.14174 285.14174 44269.703 44269.703 -961.22683 -961.22683 50000 -22813.396 -22813.396 -22965.747 -22965.747 294.73461 294.73461 44252.651 44252.651 131.21705 131.21705 Loop time of 522.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.022 hours/ns, 1.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.88 | 521.88 | 521.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.03 Other | | 0.01787 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312106 ave 312106 max 312106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312106 Ave neighs/atom = 78.0265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.763561592666, Press = -1.3421347044846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22813.396 -22813.396 -22965.747 -22965.747 294.73461 294.73461 44252.651 44252.651 131.21705 131.21705 51000 -22816.125 -22816.125 -22968.931 -22968.931 295.61239 295.61239 44217.476 44217.476 1427.5162 1427.5162 Loop time of 522.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.256 hours/ns, 1.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.72 | 522.72 | 522.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.03 Other | | 0.01792 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312132 ave 312132 max 312132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312132 Ave neighs/atom = 78.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794637891433, Press = 0.00560075628567939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22816.125 -22816.125 -22968.931 -22968.931 295.61239 295.61239 44217.476 44217.476 1427.5162 1427.5162 52000 -22810.629 -22810.629 -22963.564 -22963.564 295.86372 295.86372 44309.814 44309.814 -2044.4082 -2044.4082 Loop time of 524.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.818 hours/ns, 1.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.74 | 524.74 | 524.74 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034826 | 0.034826 | 0.034826 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312182 ave 312182 max 312182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312182 Ave neighs/atom = 78.0455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837217408356, Press = 0.181865213465621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22810.629 -22810.629 -22963.564 -22963.564 295.86372 295.86372 44309.814 44309.814 -2044.4082 -2044.4082 53000 -22817.275 -22817.275 -22969.32 -22969.32 294.14295 294.14295 44280.969 44280.969 -1601.1981 -1601.1981 Loop time of 523.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.397 hours/ns, 1.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.23 | 523.23 | 523.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034439 | 0.034439 | 0.034439 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312086 ave 312086 max 312086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312086 Ave neighs/atom = 78.0215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.84992833669, Press = -1.89619701355079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22817.275 -22817.275 -22969.32 -22969.32 294.14295 294.14295 44280.969 44280.969 -1601.1981 -1601.1981 54000 -22812.06 -22812.06 -22965.624 -22965.624 297.08045 297.08045 44210.319 44210.319 2277.264 2277.264 Loop time of 525.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 145.986 hours/ns, 1.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.35 | 525.35 | 525.35 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034502 | 0.034502 | 0.034502 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.03 Other | | 0.01779 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855923363794, Press = -0.684597521604447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22812.06 -22812.06 -22965.624 -22965.624 297.08045 297.08045 44210.319 44210.319 2277.264 2277.264 55000 -22815.846 -22815.846 -22967.82 -22967.82 294.00261 294.00261 44268.889 44268.889 -758.13819 -758.13819 Loop time of 522.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.183 hours/ns, 1.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.46 | 522.46 | 522.46 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.03 Other | | 0.01779 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312154 ave 312154 max 312154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312154 Ave neighs/atom = 78.0385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868521394486, Press = 0.0858581230457885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22815.846 -22815.846 -22967.82 -22967.82 294.00261 294.00261 44268.889 44268.889 -758.13819 -758.13819 56000 -22814.836 -22814.836 -22965.263 -22965.263 291.01186 291.01186 44268.353 44268.353 -365.31519 -365.31519 Loop time of 523.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.279 hours/ns, 1.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.8 | 522.8 | 522.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034527 | 0.034527 | 0.034527 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.03 Other | | 0.01799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312090 ave 312090 max 312090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312090 Ave neighs/atom = 78.0225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913749963686, Press = -1.34615692965706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22814.836 -22814.836 -22965.263 -22965.263 291.01186 291.01186 44268.353 44268.353 -365.31519 -365.31519 57000 -22812.587 -22812.587 -22964.733 -22964.733 294.33685 294.33685 44239.395 44239.395 970.28815 970.28815 Loop time of 522.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.275 hours/ns, 1.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.79 | 522.79 | 522.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034576 | 0.034576 | 0.034576 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932947292824, Press = -0.340902061325734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22812.587 -22812.587 -22964.733 -22964.733 294.33685 294.33685 44239.395 44239.395 970.28815 970.28815 58000 -22818.298 -22818.298 -22966.138 -22966.138 286.00757 286.00757 44270.97 44270.97 -684.10014 -684.10014 Loop time of 519.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.330 hours/ns, 1.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.38 | 519.38 | 519.38 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036501 | 0.036501 | 0.036501 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.03 Other | | 0.01781 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312120 ave 312120 max 312120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312120 Ave neighs/atom = 78.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.949755800269, Press = 0.0363728443232104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22818.298 -22818.298 -22966.138 -22966.138 286.00757 286.00757 44270.97 44270.97 -684.10014 -684.10014 59000 -22813.925 -22813.925 -22967.56 -22967.56 297.21627 297.21627 44278.628 44278.628 -1048.8601 -1048.8601 Loop time of 525.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.012 hours/ns, 1.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.44 | 525.44 | 525.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.03 Other | | 0.01792 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312104 ave 312104 max 312104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312104 Ave neighs/atom = 78.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.958621907185, Press = -1.13709428651724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22813.925 -22813.925 -22967.56 -22967.56 297.21627 297.21627 44278.628 44278.628 -1048.8601 -1048.8601 60000 -22816.624 -22816.624 -22966.834 -22966.834 290.59137 290.59137 44218.142 44218.142 1516.7384 1516.7384 Loop time of 525.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.003 hours/ns, 1.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.41 | 525.41 | 525.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034615 | 0.034615 | 0.034615 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312100 ave 312100 max 312100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312100 Ave neighs/atom = 78.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956454565314, Press = -0.606217627169624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22816.624 -22816.624 -22966.834 -22966.834 290.59137 290.59137 44218.142 44218.142 1516.7384 1516.7384 61000 -22811.603 -22811.603 -22963.296 -22963.296 293.46162 293.46162 44260.288 44260.288 376.92166 376.92166 Loop time of 526.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.194 hours/ns, 1.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.1 | 526.1 | 526.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035178 | 0.035178 | 0.035178 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.03 Other | | 0.01793 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.980646197095, Press = -0.426509506695214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22811.603 -22811.603 -22963.296 -22963.296 293.46162 293.46162 44260.288 44260.288 376.92166 376.92166 62000 -22816.211 -22816.211 -22967.362 -22967.362 292.41196 292.41196 44273.249 44273.249 -886.83862 -886.83862 Loop time of 525.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.007 hours/ns, 1.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.42 | 525.42 | 525.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.03 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981473075409, Press = -0.389838417723718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22816.211 -22816.211 -22967.362 -22967.362 292.41196 292.41196 44273.249 44273.249 -886.83862 -886.83862 63000 -22815.002 -22815.002 -22964.402 -22964.402 289.02471 289.02471 44256.616 44256.616 197.87725 197.87725 Loop time of 522.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.021 hours/ns, 1.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.87 | 521.87 | 521.87 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.03 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312104 ave 312104 max 312104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312104 Ave neighs/atom = 78.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.979198918577, Press = -1.10567582965765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22815.002 -22815.002 -22964.402 -22964.402 289.02471 289.02471 44256.616 44256.616 197.87725 197.87725 64000 -22814.241 -22814.241 -22969.955 -22969.955 301.24034 301.24034 44201.91 44201.91 2025.0077 2025.0077 Loop time of 522.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.235 hours/ns, 1.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.64 | 522.64 | 522.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034216 | 0.034216 | 0.034216 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.03 Other | | 0.01766 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.993576593372, Press = 0.381189238209514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22814.241 -22814.241 -22969.955 -22969.955 301.24034 301.24034 44201.91 44201.91 2025.0077 2025.0077 65000 -22822.248 -22822.248 -22971.395 -22971.395 288.53478 288.53478 44280.753 44280.753 -1846.4634 -1846.4634 Loop time of 521.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.970 hours/ns, 1.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.69 | 521.69 | 521.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.03 Other | | 0.01784 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44256.1013000376 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0