# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9211406409740452*${_u_distance} variable latticeconst_converted equal 3.9211406409740452*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92114064097405 Lattice spacing in x,y,z = 3.92114 3.92114 3.92114 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00987101 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60288.8859383621 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*1*${_u_distance}) variable V0_metal equal 60288.8859383621/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60288.8859383621*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60288.8859383621 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20642.914 -20642.914 -20794.446 -20794.446 293.15 293.15 60288.886 60288.886 2684.6249 2684.6249 1000 -20485.56 -20485.56 -20644.656 -20644.656 307.78282 307.78282 60380.038 60380.038 -2530.6175 -2530.6175 Loop time of 47.9909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.331 hours/ns, 20.837 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.456 | 47.456 | 47.456 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31982 | 0.31982 | 0.31982 | 0.0 | 0.67 Other | | 0.09169 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20485.56 -20485.56 -20644.656 -20644.656 307.78282 307.78282 60380.038 60380.038 -2530.6175 -2530.6175 2000 -20493.098 -20493.098 -20643.997 -20643.997 291.92372 291.92372 60349.231 60349.231 78.551341 78.551341 Loop time of 52.8123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.670 hours/ns, 18.935 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.308 | 52.308 | 52.308 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.31947 | 0.31947 | 0.31947 | 0.0 | 0.60 Other | | 0.06139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20493.098 -20493.098 -20643.997 -20643.997 291.92372 291.92372 60349.231 60349.231 78.551341 78.551341 3000 -20493.568 -20493.568 -20647.601 -20647.601 297.9884 297.9884 60347.571 60347.571 257.27843 257.27843 Loop time of 65.4348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.176 hours/ns, 15.282 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.88 | 64.88 | 64.88 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092792 | 0.092792 | 0.092792 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44128 | 0.44128 | 0.44128 | 0.0 | 0.67 Other | | 0.02075 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800184 ave 800184 max 800184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800184 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -20493.568 -20493.568 -20647.601 -20647.601 297.9884 297.9884 60347.571 60347.571 257.27843 257.27843 4000 -20489.604 -20489.604 -20651.027 -20651.027 312.28463 312.28463 60378.342 60378.342 -1945.6886 -1945.6886 Loop time of 70.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.534 hours/ns, 14.220 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.812 | 69.812 | 69.812 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072153 | 0.072153 | 0.072153 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35598 | 0.35598 | 0.35598 | 0.0 | 0.51 Other | | 0.08092 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20489.604 -20489.604 -20651.027 -20651.027 312.28463 312.28463 60378.342 60378.342 -1945.6886 -1945.6886 5000 -20494.153 -20494.153 -20641.226 -20641.226 284.5229 284.5229 60364.575 60364.575 -1081.2964 -1081.2964 Loop time of 67.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.685 hours/ns, 14.866 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.555 | 66.555 | 66.555 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17363 | 0.17363 | 0.17363 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43676 | 0.43676 | 0.43676 | 0.0 | 0.65 Other | | 0.1012 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800182 ave 800182 max 800182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800182 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.621427869063, Press = -86.9506403979019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -20494.153 -20494.153 -20641.226 -20641.226 284.5229 284.5229 60364.575 60364.575 -1081.2964 -1081.2964 6000 -20491.593 -20491.593 -20644.234 -20644.234 295.29344 295.29344 60320.98 60320.98 1721.2873 1721.2873 Loop time of 66.3559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.432 hours/ns, 15.070 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.826 | 65.826 | 65.826 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052625 | 0.052625 | 0.052625 | 0.0 | 0.08 Output | 0.026335 | 0.026335 | 0.026335 | 0.0 | 0.04 Modify | 0.43051 | 0.43051 | 0.43051 | 0.0 | 0.65 Other | | 0.02088 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800184 ave 800184 max 800184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800184 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.534645571237, Press = -27.0125494566937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -20491.593 -20491.593 -20644.234 -20644.234 295.29344 295.29344 60320.98 60320.98 1721.2873 1721.2873 7000 -20491.886 -20491.886 -20641.312 -20641.312 289.07442 289.07442 60338.943 60338.943 406.99617 406.99617 Loop time of 63.3276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.591 hours/ns, 15.791 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.858 | 62.858 | 62.858 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28103 | 0.28103 | 0.28103 | 0.0 | 0.44 Other | | 0.08011 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800212 ave 800212 max 800212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800212 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.035734728922, Press = 3.40622791644676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -20491.886 -20491.886 -20641.312 -20641.312 289.07442 289.07442 60338.943 60338.943 406.99617 406.99617 8000 -20493.051 -20493.051 -20645.985 -20645.985 295.86225 295.86225 60349.095 60349.095 125.5453 125.5453 Loop time of 66.5731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.493 hours/ns, 15.021 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.016 | 66.016 | 66.016 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18402 | 0.18402 | 0.18402 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35209 | 0.35209 | 0.35209 | 0.0 | 0.53 Other | | 0.0209 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978439505929, Press = -10.9125582913338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -20493.051 -20493.051 -20645.985 -20645.985 295.86225 295.86225 60349.095 60349.095 125.5453 125.5453 9000 -20488.571 -20488.571 -20641.482 -20641.482 295.81562 295.81562 60374.775 60374.775 -1807.2569 -1807.2569 Loop time of 66.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.473 hours/ns, 15.037 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.907 | 65.907 | 65.907 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17256 | 0.17256 | 0.17256 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37121 | 0.37121 | 0.37121 | 0.0 | 0.56 Other | | 0.05096 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894331539848, Press = -0.204875173099966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -20488.571 -20488.571 -20641.482 -20641.482 295.81562 295.81562 60374.775 60374.775 -1807.2569 -1807.2569 10000 -20494.041 -20494.041 -20646.265 -20646.265 294.48657 294.48657 60291.962 60291.962 3664.406 3664.406 Loop time of 67.0117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.614 hours/ns, 14.923 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.347 | 66.347 | 66.347 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47102 | 0.47102 | 0.47102 | 0.0 | 0.70 Other | | 0.0615 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800230 ave 800230 max 800230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800230 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180083595788, Press = -1.82143914088293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -20494.041 -20494.041 -20646.265 -20646.265 294.48657 294.48657 60291.962 60291.962 3664.406 3664.406 11000 -20492.302 -20492.302 -20642.333 -20642.333 290.24553 290.24553 60379.392 60379.392 -2258.2875 -2258.2875 Loop time of 67.7208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.811 hours/ns, 14.767 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.077 | 67.077 | 67.077 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4907 | 0.4907 | 0.4907 | 0.0 | 0.72 Other | | 0.02049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247138462025, Press = -4.19324707583315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -20492.302 -20492.302 -20642.333 -20642.333 290.24553 290.24553 60379.392 60379.392 -2258.2875 -2258.2875 12000 -20494.495 -20494.495 -20646.628 -20646.628 294.31177 294.31177 60344.991 60344.991 -70.382292 -70.382292 Loop time of 66.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.511 hours/ns, 15.006 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.057 | 66.057 | 66.057 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072346 | 0.072346 | 0.072346 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45027 | 0.45027 | 0.45027 | 0.0 | 0.68 Other | | 0.06125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800220 ave 800220 max 800220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800220 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224983202066, Press = -2.2515908972999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -20494.495 -20494.495 -20646.628 -20646.628 294.31177 294.31177 60344.991 60344.991 -70.382292 -70.382292 13000 -20490.584 -20490.584 -20640.843 -20640.843 290.68498 290.68498 60340.278 60340.278 279.27566 279.27566 Loop time of 63.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.728 hours/ns, 15.669 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.337 | 63.337 | 63.337 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33017 | 0.33017 | 0.33017 | 0.0 | 0.52 Other | | 0.02073 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800212 ave 800212 max 800212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800212 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111554309307, Press = -2.78182372415685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -20490.584 -20490.584 -20640.843 -20640.843 290.68498 290.68498 60340.278 60340.278 279.27566 279.27566 14000 -20492.501 -20492.501 -20643.768 -20643.768 292.63667 292.63667 60347.277 60347.277 -124.22091 -124.22091 Loop time of 62.6748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.410 hours/ns, 15.955 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.062 | 62.062 | 62.062 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.39958 | 0.39958 | 0.39958 | 0.0 | 0.64 Other | | 0.06078 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800268 ave 800268 max 800268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800268 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.086898650435, Press = -1.53647830728714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -20492.501 -20492.501 -20643.768 -20643.768 292.63667 292.63667 60347.277 60347.277 -124.22091 -124.22091 15000 -20496.201 -20496.201 -20645.998 -20645.998 289.7936 289.7936 60338.721 60338.721 277.53616 277.53616 Loop time of 64.0492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.517 | 63.517 | 63.517 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39888 | 0.39888 | 0.39888 | 0.0 | 0.62 Other | | 0.02065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800264 ave 800264 max 800264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800264 Ave neighs/atom = 200.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973764726667, Press = -2.23989515874261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -20496.201 -20496.201 -20645.998 -20645.998 289.7936 289.7936 60338.721 60338.721 277.53616 277.53616 16000 -20490.847 -20490.847 -20643.33 -20643.33 294.98987 294.98987 60335.076 60335.076 734.86996 734.86996 Loop time of 66.5743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.493 hours/ns, 15.021 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.974 | 65.974 | 65.974 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22869 | 0.22869 | 0.22869 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35031 | 0.35031 | 0.35031 | 0.0 | 0.53 Other | | 0.02094 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800224 ave 800224 max 800224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800224 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.836219916406, Press = -2.76750814800497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -20490.847 -20490.847 -20643.33 -20643.33 294.98987 294.98987 60335.076 60335.076 734.86996 734.86996 17000 -20495.708 -20495.708 -20648.544 -20648.544 295.67168 295.67168 60351.694 60351.694 -245.1515 -245.1515 Loop time of 70.2982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.527 hours/ns, 14.225 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.673 | 69.673 | 69.673 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35136 | 0.35136 | 0.35136 | 0.0 | 0.50 Other | | 0.1111 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800224 ave 800224 max 800224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800224 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.750162125502, Press = -2.44427665567523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -20495.708 -20495.708 -20648.544 -20648.544 295.67168 295.67168 60351.694 60351.694 -245.1515 -245.1515 18000 -20490.367 -20490.367 -20642.014 -20642.014 293.37238 293.37238 60374.428 60374.428 -1597.6928 -1597.6928 Loop time of 72.6197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.172 hours/ns, 13.770 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.927 | 71.927 | 71.927 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51911 | 0.51911 | 0.51911 | 0.0 | 0.71 Other | | 0.04104 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.665934547157, Press = 1.07252716529824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -20490.367 -20490.367 -20642.014 -20642.014 293.37238 293.37238 60374.428 60374.428 -1597.6928 -1597.6928 19000 -20495.651 -20495.651 -20642.288 -20642.288 283.68028 283.68028 60294.033 60294.033 3663.6487 3663.6487 Loop time of 72.1628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.045 hours/ns, 13.858 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.562 | 71.562 | 71.562 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38061 | 0.38061 | 0.38061 | 0.0 | 0.53 Other | | 0.06091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800160 ave 800160 max 800160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800160 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.635640913305, Press = -1.8198061069782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -20495.651 -20495.651 -20642.288 -20642.288 283.68028 283.68028 60294.033 60294.033 3663.6487 3663.6487 20000 -20492.334 -20492.334 -20643.924 -20643.924 293.2612 293.2612 60371.023 60371.023 -1386.2258 -1386.2258 Loop time of 74.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.635 hours/ns, 13.461 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.549 | 73.549 | 73.549 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49367 | 0.49367 | 0.49367 | 0.0 | 0.66 Other | | 0.09102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800284 ave 800284 max 800284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800284 Ave neighs/atom = 200.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.550196459219, Press = -0.771941556582941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -20492.334 -20492.334 -20643.924 -20643.924 293.2612 293.2612 60371.023 60371.023 -1386.2258 -1386.2258 21000 -20496.61 -20496.61 -20644.76 -20644.76 286.60586 286.60586 60316.457 60316.457 1744.2464 1744.2464 Loop time of 75.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.026 | 75.026 | 75.026 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23298 | 0.23298 | 0.23298 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.50 Other | | 0.08096 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.542986968828, Press = -0.792960846320388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -20496.61 -20496.61 -20644.76 -20644.76 286.60586 286.60586 60316.457 60316.457 1744.2464 1744.2464 22000 -20491.03 -20491.03 -20646.289 -20646.289 300.35832 300.35832 60368.93 60368.93 -1309.8991 -1309.8991 Loop time of 75.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.839 hours/ns, 13.330 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.226 | 74.226 | 74.226 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.64217 | 0.64217 | 0.64217 | 0.0 | 0.86 Other | | 0.04091 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800238 ave 800238 max 800238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800238 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.54111385748, Press = -2.03575367354895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -20491.03 -20491.03 -20646.289 -20646.289 300.35832 300.35832 60368.93 60368.93 -1309.8991 -1309.8991 23000 -20499.935 -20499.935 -20647.772 -20647.772 286.00091 286.00091 60365.679 60365.679 -1343.7095 -1343.7095 Loop time of 70.956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.710 hours/ns, 14.093 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.327 | 70.327 | 70.327 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44186 | 0.44186 | 0.44186 | 0.0 | 0.62 Other | | 0.02078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800160 ave 800160 max 800160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800160 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.465403061574, Press = 0.896689462987603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -20499.935 -20499.935 -20647.772 -20647.772 286.00091 286.00091 60365.679 60365.679 -1343.7095 -1343.7095 24000 -20491.538 -20491.538 -20641.772 -20641.772 290.63716 290.63716 60307.135 60307.135 2609.2721 2609.2721 Loop time of 67.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.869 hours/ns, 14.722 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.336 | 67.336 | 67.336 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38809 | 0.38809 | 0.38809 | 0.0 | 0.57 Other | | 0.08093 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.454851139394, Press = -0.423500326335721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -20491.538 -20491.538 -20641.772 -20641.772 290.63716 290.63716 60307.135 60307.135 2609.2721 2609.2721 25000 -20497.124 -20497.124 -20643.033 -20643.033 282.27027 282.27027 60391.692 60391.692 -3198.4163 -3198.4163 Loop time of 64.3906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.886 hours/ns, 15.530 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.766 | 63.766 | 63.766 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092373 | 0.092373 | 0.092373 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41103 | 0.41103 | 0.41103 | 0.0 | 0.64 Other | | 0.1208 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800256 ave 800256 max 800256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800256 Ave neighs/atom = 200.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.414946074362, Press = -2.84772697118977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -20497.124 -20497.124 -20643.033 -20643.033 282.27027 282.27027 60391.692 60391.692 -3198.4163 -3198.4163 26000 -20490.452 -20490.452 -20640.571 -20640.571 290.41537 290.41537 60323.844 60323.844 1351.8613 1351.8613 Loop time of 58.9332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.370 hours/ns, 16.968 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.475 | 58.475 | 58.475 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23063 | 0.23063 | 0.23063 | 0.0 | 0.39 Other | | 0.08132 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.427298816578, Press = 1.41452675192826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -20490.452 -20490.452 -20640.571 -20640.571 290.41537 290.41537 60323.844 60323.844 1351.8613 1351.8613 27000 -20494.902 -20494.902 -20645.054 -20645.054 290.48014 290.48014 60336.505 60336.505 579.38933 579.38933 Loop time of 55.1769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.327 hours/ns, 18.124 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.699 | 54.699 | 54.699 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28124 | 0.28124 | 0.28124 | 0.0 | 0.51 Other | | 0.04331 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800284 ave 800284 max 800284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800284 Ave neighs/atom = 200.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.376254226939, Press = -2.05088015391982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -20494.902 -20494.902 -20645.054 -20645.054 290.48014 290.48014 60336.505 60336.505 579.38933 579.38933 28000 -20490.992 -20490.992 -20643.176 -20643.176 294.41028 294.41028 60359.84 60359.84 -937.38154 -937.38154 Loop time of 49.9222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.867 hours/ns, 20.031 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.434 | 49.434 | 49.434 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073791 | 0.073791 | 0.073791 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37327 | 0.37327 | 0.37327 | 0.0 | 0.75 Other | | 0.04119 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.362901436558, Press = 0.420937357746085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -20490.992 -20490.992 -20643.176 -20643.176 294.41028 294.41028 60359.84 60359.84 -937.38154 -937.38154 29000 -20494.489 -20494.489 -20643.199 -20643.199 287.6886 287.6886 60305.389 60305.389 2570.3206 2570.3206 Loop time of 49.4365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.732 hours/ns, 20.228 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.042 | 49.042 | 49.042 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2407 | 0.2407 | 0.2407 | 0.0 | 0.49 Other | | 0.02088 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800242 ave 800242 max 800242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800242 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.323027668207, Press = -0.428782326425812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -20494.489 -20494.489 -20643.199 -20643.199 287.6886 287.6886 60305.389 60305.389 2570.3206 2570.3206 30000 -20489.406 -20489.406 -20643.232 -20643.232 297.58751 297.58751 60380.853 60380.853 -2210.6794 -2210.6794 Loop time of 49.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.793 hours/ns, 20.140 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.139 | 49.139 | 49.139 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17274 | 0.17274 | 0.17274 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28121 | 0.28121 | 0.28121 | 0.0 | 0.57 Other | | 0.0609 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.289760579778, Press = -1.22020426635135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -20489.406 -20489.406 -20643.232 -20643.232 297.58751 297.58751 60380.853 60380.853 -2210.6794 -2210.6794 31000 -20492.141 -20492.141 -20645.445 -20645.445 296.57804 296.57804 60332.306 60332.306 907.80518 907.80518 Loop time of 54.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.063 hours/ns, 18.441 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.659 | 53.659 | 53.659 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073157 | 0.073157 | 0.073157 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43309 | 0.43309 | 0.43309 | 0.0 | 0.80 Other | | 0.061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.301305547007, Press = 0.35982788713903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -20492.141 -20492.141 -20645.445 -20645.445 296.57804 296.57804 60332.306 60332.306 907.80518 907.80518 32000 -20495.518 -20495.518 -20641.537 -20641.537 282.484 282.484 60341.944 60341.944 130.79381 130.79381 Loop time of 56.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.827 hours/ns, 17.551 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.412 | 56.412 | 56.412 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35349 | 0.35349 | 0.35349 | 0.0 | 0.62 Other | | 0.07906 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800264 ave 800264 max 800264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800264 Ave neighs/atom = 200.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.336561415132, Press = -1.84989950434203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -20495.518 -20495.518 -20641.537 -20641.537 282.484 282.484 60341.944 60341.944 130.79381 130.79381 33000 -20491.788 -20491.788 -20643.202 -20643.202 292.92147 292.92147 60371.472 60371.472 -1719.661 -1719.661 Loop time of 57.4153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.949 hours/ns, 17.417 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.038 | 57.038 | 57.038 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053051 | 0.053051 | 0.053051 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2627 | 0.2627 | 0.2627 | 0.0 | 0.46 Other | | 0.06103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800208 ave 800208 max 800208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800208 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.33989372912, Press = 0.947562369097023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -20491.788 -20491.788 -20643.202 -20643.202 292.92147 292.92147 60371.472 60371.472 -1719.661 -1719.661 34000 -20493.533 -20493.533 -20644.971 -20644.971 292.96683 292.96683 60313.924 60313.924 2014.4733 2014.4733 Loop time of 56.5107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.697 hours/ns, 17.696 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.924 | 55.924 | 55.924 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43202 | 0.43202 | 0.43202 | 0.0 | 0.76 Other | | 0.02118 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800196 ave 800196 max 800196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800196 Ave neighs/atom = 200.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.30086221629, Press = -1.26132154900961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -20493.533 -20493.533 -20644.971 -20644.971 292.96683 292.96683 60313.924 60313.924 2014.4733 2014.4733 35000 -20493.222 -20493.222 -20645.806 -20645.806 295.18272 295.18272 60380.521 60380.521 -2185.2189 -2185.2189 Loop time of 66.2597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.405 hours/ns, 15.092 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.611 | 65.611 | 65.611 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43363 | 0.43363 | 0.43363 | 0.0 | 0.65 Other | | 0.06112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800198 ave 800198 max 800198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800198 Ave neighs/atom = 200.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.29134571276, Press = -0.69146969271005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -20493.222 -20493.222 -20645.806 -20645.806 295.18272 295.18272 60380.521 60380.521 -2185.2189 -2185.2189 36000 -20488.978 -20488.978 -20638.196 -20638.196 288.67277 288.67277 60332.73 60332.73 873.86834 873.86834 Loop time of 67.0418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.623 hours/ns, 14.916 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.544 | 66.544 | 66.544 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17316 | 0.17316 | 0.17316 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28355 | 0.28355 | 0.28355 | 0.0 | 0.42 Other | | 0.04093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800166 ave 800166 max 800166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800166 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.309691711971, Press = 0.0995219313675007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -20488.978 -20488.978 -20638.196 -20638.196 288.67277 288.67277 60332.73 60332.73 873.86834 873.86834 37000 -20491.146 -20491.146 -20643.422 -20643.422 294.58837 294.58837 60337.714 60337.714 490.68515 490.68515 Loop time of 71.6159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.893 hours/ns, 13.963 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.018 | 71.018 | 71.018 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093196 | 0.093196 | 0.093196 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44421 | 0.44421 | 0.44421 | 0.0 | 0.62 Other | | 0.06092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.359737089814, Press = -0.842890841469741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -20491.146 -20491.146 -20643.422 -20643.422 294.58837 294.58837 60337.714 60337.714 490.68515 490.68515 38000 -20494.386 -20494.386 -20644.809 -20644.809 291.00428 291.00428 60353.214 60353.214 -621.9258 -621.9258 Loop time of 67.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.812 hours/ns, 14.766 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.056 | 67.056 | 67.056 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17299 | 0.17299 | 0.17299 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45373 | 0.45373 | 0.45373 | 0.0 | 0.67 Other | | 0.04112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800184 ave 800184 max 800184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800184 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.452739351034, Press = -0.484129568016942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -20494.386 -20494.386 -20644.809 -20644.809 291.00428 291.00428 60353.214 60353.214 -621.9258 -621.9258 39000 -20491.279 -20491.279 -20643.526 -20643.526 294.53248 294.53248 60326.788 60326.788 1061.7705 1061.7705 Loop time of 65.1187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.089 hours/ns, 15.357 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.582 | 64.582 | 64.582 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.19 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.37271 | 0.37271 | 0.37271 | 0.0 | 0.57 Other | | 0.04088 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.475032215069, Press = 0.129614939001907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -20491.279 -20491.279 -20643.526 -20643.526 294.53248 294.53248 60326.788 60326.788 1061.7705 1061.7705 40000 -20496.62 -20496.62 -20647.587 -20647.587 292.05623 292.05623 60363.926 60363.926 -1153.6242 -1153.6242 Loop time of 62.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.257 hours/ns, 16.096 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.454 | 61.454 | 61.454 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4642 | 0.4642 | 0.4642 | 0.0 | 0.75 Other | | 0.05124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800224 ave 800224 max 800224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800224 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.434368852474, Press = -1.34958810358196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -20496.62 -20496.62 -20647.587 -20647.587 292.05623 292.05623 60363.926 60363.926 -1153.6242 -1153.6242 41000 -20492.262 -20492.262 -20644.586 -20644.586 294.6812 294.6812 60356.684 60356.684 -712.53949 -712.53949 Loop time of 56.5937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.720 hours/ns, 17.670 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.068 | 56.068 | 56.068 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33204 | 0.33204 | 0.33204 | 0.0 | 0.59 Other | | 0.08081 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800190 ave 800190 max 800190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800190 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.47241132456, Press = 0.4965037231337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -20492.262 -20492.262 -20644.586 -20644.586 294.6812 294.6812 60356.684 60356.684 -712.53949 -712.53949 42000 -20489.896 -20489.896 -20644.297 -20644.297 298.70039 298.70039 60308.842 60308.842 2287.1641 2287.1641 Loop time of 58.957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.377 hours/ns, 16.962 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.468 | 58.468 | 58.468 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082416 | 0.082416 | 0.082416 | 0.0 | 0.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.38539 | 0.38539 | 0.38539 | 0.0 | 0.65 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800184 ave 800184 max 800184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800184 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.514594949249, Press = -0.880554059237269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -20489.896 -20489.896 -20644.297 -20644.297 298.70039 298.70039 60308.842 60308.842 2287.1641 2287.1641 43000 -20493.844 -20493.844 -20647.053 -20647.053 296.39317 296.39317 60372.087 60372.087 -1679.87 -1679.87 Loop time of 55.7998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.500 hours/ns, 17.921 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.312 | 55.312 | 55.312 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34346 | 0.34346 | 0.34346 | 0.0 | 0.62 Other | | 0.03146 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800254 ave 800254 max 800254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800254 Ave neighs/atom = 200.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.581533982634, Press = -0.583244387270438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -20493.844 -20493.844 -20647.053 -20647.053 296.39317 296.39317 60372.087 60372.087 -1679.87 -1679.87 44000 -20490.551 -20490.551 -20644.221 -20644.221 297.28455 297.28455 60351.227 60351.227 -276.27092 -276.27092 Loop time of 50.4065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.002 hours/ns, 19.839 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.979 | 49.979 | 49.979 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093155 | 0.093155 | 0.093155 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27253 | 0.27253 | 0.27253 | 0.0 | 0.54 Other | | 0.06152 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.601715492813, Press = -0.164166588547556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -20490.551 -20490.551 -20644.221 -20644.221 297.28455 297.28455 60351.227 60351.227 -276.27092 -276.27092 45000 -20494.066 -20494.066 -20646.097 -20646.097 294.11457 294.11457 60343.282 60343.282 314.86556 314.86556 Loop time of 50.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.703 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.337 | 50.337 | 50.337 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24235 | 0.24235 | 0.24235 | 0.0 | 0.48 Other | | 0.06094 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.563055288211, Press = -0.676935298839479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -20494.066 -20494.066 -20646.097 -20646.097 294.11457 294.11457 60343.282 60343.282 314.86556 314.86556 46000 -20493.676 -20493.676 -20644.89 -20644.89 292.53377 292.53377 60350.62 60350.62 -339.67412 -339.67412 Loop time of 51.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.225 hours/ns, 19.528 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.777 | 50.777 | 50.777 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27749 | 0.27749 | 0.27749 | 0.0 | 0.54 Other | | 0.02126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.552794300104, Press = -0.426696931119907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -20493.676 -20493.676 -20644.89 -20644.89 292.53377 292.53377 60350.62 60350.62 -339.67412 -339.67412 47000 -20490.023 -20490.023 -20641.844 -20641.844 293.7082 293.7082 60342.737 60342.737 487.70751 487.70751 Loop time of 44.2242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.806 | 43.806 | 43.806 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32372 | 0.32372 | 0.32372 | 0.0 | 0.73 Other | | 0.04117 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800212 ave 800212 max 800212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800212 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.555972070786, Press = -0.376102762348518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -20490.023 -20490.023 -20641.844 -20641.844 293.7082 293.7082 60342.737 60342.737 487.70751 487.70751 48000 -20496.125 -20496.125 -20646.091 -20646.091 290.11946 290.11946 60354.316 60354.316 -503.2909 -503.2909 Loop time of 50.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.091 hours/ns, 19.713 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.166 | 50.166 | 50.166 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30791 | 0.30791 | 0.30791 | 0.0 | 0.61 Other | | 0.02121 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.529390450867, Press = -0.64081170632441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -20496.125 -20496.125 -20646.091 -20646.091 290.11946 290.11946 60354.316 60354.316 -503.2909 -503.2909 49000 -20491.656 -20491.656 -20644.272 -20644.272 295.24605 295.24605 60339.952 60339.952 516.49795 516.49795 Loop time of 50.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.968 hours/ns, 19.887 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.782 | 49.782 | 49.782 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095627 | 0.095627 | 0.095627 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36586 | 0.36586 | 0.36586 | 0.0 | 0.73 Other | | 0.04139 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.543416132577, Press = -0.231287674445788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -20491.656 -20491.656 -20644.272 -20644.272 295.24605 295.24605 60339.952 60339.952 516.49795 516.49795 50000 -20491.779 -20491.779 -20644.263 -20644.263 294.99209 294.99209 60349.041 60349.041 -129.88232 -129.88232 Loop time of 49.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.873 hours/ns, 20.023 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.502 | 49.502 | 49.502 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073693 | 0.073693 | 0.073693 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32522 | 0.32522 | 0.32522 | 0.0 | 0.65 Other | | 0.0411 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800230 ave 800230 max 800230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800230 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.546180825738, Press = -0.556432672972738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -20491.779 -20491.779 -20644.263 -20644.263 294.99209 294.99209 60349.041 60349.041 -129.88232 -129.88232 51000 -20491.54 -20491.54 -20645.022 -20645.022 296.92258 296.92258 60353.803 60353.803 -355.74733 -355.74733 Loop time of 55.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.513 hours/ns, 17.906 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.263 | 55.263 | 55.263 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073757 | 0.073757 | 0.073757 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42688 | 0.42688 | 0.42688 | 0.0 | 0.76 Other | | 0.08188 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.58068756457, Press = -0.295675478469288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -20491.54 -20491.54 -20645.022 -20645.022 296.92258 296.92258 60353.803 60353.803 -355.74733 -355.74733 52000 -20493.287 -20493.287 -20646.437 -20646.437 296.28 296.28 60347.855 60347.855 -54.033308 -54.033308 Loop time of 56.164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.601 hours/ns, 17.805 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.643 | 55.643 | 55.643 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31675 | 0.31675 | 0.31675 | 0.0 | 0.56 Other | | 0.1113 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.562130805685, Press = -0.38199947258283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -20493.287 -20493.287 -20646.437 -20646.437 296.28 296.28 60347.855 60347.855 -54.033308 -54.033308 53000 -20491.87 -20491.87 -20643.613 -20643.613 293.55813 293.55813 60367.428 60367.428 -1226.0784 -1226.0784 Loop time of 57.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.878 hours/ns, 17.495 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.638 | 56.638 | 56.638 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32664 | 0.32664 | 0.32664 | 0.0 | 0.57 Other | | 0.02129 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800174 ave 800174 max 800174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800174 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.585340138821, Press = -0.728199418969472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -20491.87 -20491.87 -20643.613 -20643.613 293.55813 293.55813 60367.428 60367.428 -1226.0784 -1226.0784 54000 -20492.47 -20492.47 -20644.893 -20644.893 294.87315 294.87315 60338.865 60338.865 534.47577 534.47577 Loop time of 55.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.552 hours/ns, 17.861 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.451 | 55.451 | 55.451 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29088 | 0.29088 | 0.29088 | 0.0 | 0.52 Other | | 0.06128 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800182 ave 800182 max 800182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800182 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571238695353, Press = 0.0429205907696671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -20492.47 -20492.47 -20644.893 -20644.893 294.87315 294.87315 60338.865 60338.865 534.47577 534.47577 55000 -20498.316 -20498.316 -20647.575 -20647.575 288.75151 288.75151 60340.737 60340.737 346.69895 346.69895 Loop time of 57.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.007 hours/ns, 17.353 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.305 | 57.305 | 57.305 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073047 | 0.073047 | 0.073047 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22681 | 0.22681 | 0.22681 | 0.0 | 0.39 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571521255305, Press = -1.42588839970438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -20498.316 -20498.316 -20647.575 -20647.575 288.75151 288.75151 60340.737 60340.737 346.69895 346.69895 56000 -20488.938 -20488.938 -20641.714 -20641.714 295.55509 295.55509 60374.834 60374.834 -1847.0938 -1847.0938 Loop time of 54.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.227 hours/ns, 18.243 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.334 | 54.334 | 54.334 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073403 | 0.073403 | 0.073403 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32692 | 0.32692 | 0.32692 | 0.0 | 0.60 Other | | 0.08151 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800196 ave 800196 max 800196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800196 Ave neighs/atom = 200.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.562317119731, Press = 0.250933270876383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -20488.938 -20488.938 -20641.714 -20641.714 295.55509 295.55509 60374.834 60374.834 -1847.0938 -1847.0938 57000 -20494.757 -20494.757 -20646.607 -20646.607 293.76472 293.76472 60325.354 60325.354 1474.3847 1474.3847 Loop time of 63.756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.179 | 63.179 | 63.179 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38231 | 0.38231 | 0.38231 | 0.0 | 0.60 Other | | 0.06177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800230 ave 800230 max 800230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800230 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571612075198, Press = -0.500422632115938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -20494.757 -20494.757 -20646.607 -20646.607 293.76472 293.76472 60325.354 60325.354 1474.3847 1474.3847 58000 -20490.091 -20490.091 -20643.316 -20643.316 296.42506 296.42506 60365.819 60365.819 -1191.6437 -1191.6437 Loop time of 63.1358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.538 hours/ns, 15.839 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.535 | 62.535 | 62.535 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072963 | 0.072963 | 0.072963 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42644 | 0.42644 | 0.42644 | 0.0 | 0.68 Other | | 0.101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.573798776498, Press = -0.689392154849008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -20490.091 -20490.091 -20643.316 -20643.316 296.42506 296.42506 60365.819 60365.819 -1191.6437 -1191.6437 59000 -20496.117 -20496.117 -20649.305 -20649.305 296.35251 296.35251 60340.999 60340.999 225.06261 225.06261 Loop time of 58.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.374 hours/ns, 16.965 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.459 | 58.459 | 58.459 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093295 | 0.093295 | 0.093295 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31277 | 0.31277 | 0.31277 | 0.0 | 0.53 Other | | 0.08107 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800188 ave 800188 max 800188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800188 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.55519278021, Press = 0.0239528931099909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -20496.117 -20496.117 -20649.305 -20649.305 296.35251 296.35251 60340.999 60340.999 225.06261 225.06261 60000 -20494.386 -20494.386 -20644.322 -20644.322 290.06095 290.06095 60348.96 60348.96 34.445193 34.445193 Loop time of 59.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.451 hours/ns, 16.886 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.798 | 58.798 | 58.798 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092605 | 0.092605 | 0.092605 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29043 | 0.29043 | 0.29043 | 0.0 | 0.49 Other | | 0.04095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.575282571455, Press = -0.670508936015445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -20494.386 -20494.386 -20644.322 -20644.322 290.06095 290.06095 60348.96 60348.96 34.445193 34.445193 61000 -20488.283 -20488.283 -20640.313 -20640.313 294.1124 294.1124 60351.183 60351.183 -246.15668 -246.15668 Loop time of 56.6118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.664 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.135 | 56.135 | 56.135 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35101 | 0.35101 | 0.35101 | 0.0 | 0.62 Other | | 0.02073 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.594296381093, Press = 0.147618561318687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -20488.283 -20488.283 -20640.313 -20640.313 294.1124 294.1124 60351.183 60351.183 -246.15668 -246.15668 62000 -20493.466 -20493.466 -20644.951 -20644.951 293.05715 293.05715 60313.986 60313.986 2265.3527 2265.3527 Loop time of 65.0811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.078 hours/ns, 15.365 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.687 | 64.687 | 64.687 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24042 | 0.24042 | 0.24042 | 0.0 | 0.37 Other | | 0.04064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800220 ave 800220 max 800220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800220 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.631989937678, Press = -0.653816174239806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -20493.466 -20493.466 -20644.951 -20644.951 293.05715 293.05715 60313.986 60313.986 2265.3527 2265.3527 63000 -20488.742 -20488.742 -20641.652 -20641.652 295.81515 295.81515 60393.33 60393.33 -2957.1295 -2957.1295 Loop time of 63.4582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.627 hours/ns, 15.758 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.784 | 62.784 | 62.784 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48076 | 0.48076 | 0.48076 | 0.0 | 0.76 Other | | 0.08074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.658070556582, Press = -0.5591191913763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -20488.742 -20488.742 -20641.652 -20641.652 295.81515 295.81515 60393.33 60393.33 -2957.1295 -2957.1295 64000 -20494.141 -20494.141 -20644.233 -20644.233 290.36307 290.36307 60316.822 60316.822 1893.9705 1893.9705 Loop time of 63.0504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.514 hours/ns, 15.860 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.645 | 62.645 | 62.645 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07263 | 0.07263 | 0.07263 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31237 | 0.31237 | 0.31237 | 0.0 | 0.50 Other | | 0.02078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.694927904588, Press = -0.126855411756581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -20494.141 -20494.141 -20644.233 -20644.233 290.36307 290.36307 60316.822 60316.822 1893.9705 1893.9705 65000 -20490.656 -20490.656 -20644.281 -20644.281 297.19792 297.19792 60359.861 60359.861 -773.84029 -773.84029 Loop time of 60.6518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.848 hours/ns, 16.488 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.07 | 60.07 | 60.07 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42861 | 0.42861 | 0.42861 | 0.0 | 0.71 Other | | 0.04104 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800232 ave 800232 max 800232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800232 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.707690259823, Press = -0.753111015919874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -20490.656 -20490.656 -20644.281 -20644.281 297.19792 297.19792 60359.861 60359.861 -773.84029 -773.84029 66000 -20496.057 -20496.057 -20648.532 -20648.532 294.97506 294.97506 60352.289 60352.289 -449.44312 -449.44312 Loop time of 60.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.761 hours/ns, 16.573 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.789 | 59.789 | 59.789 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1363 | 0.1363 | 0.1363 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37297 | 0.37297 | 0.37297 | 0.0 | 0.62 Other | | 0.04087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.695977547035, Press = -0.124463990116633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -20496.057 -20496.057 -20648.532 -20648.532 294.97506 294.97506 60352.289 60352.289 -449.44312 -449.44312 67000 -20490.353 -20490.353 -20642.711 -20642.711 294.74736 294.74736 60322.605 60322.605 1398.8213 1398.8213 Loop time of 57.4671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.963 hours/ns, 17.401 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.013 | 57.013 | 57.013 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092409 | 0.092409 | 0.092409 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32023 | 0.32023 | 0.32023 | 0.0 | 0.56 Other | | 0.04101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800176 ave 800176 max 800176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800176 Ave neighs/atom = 200.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.688907956229, Press = -0.411329011961189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -20490.353 -20490.353 -20642.711 -20642.711 294.74736 294.74736 60322.605 60322.605 1398.8213 1398.8213 68000 -20487.995 -20487.995 -20643.08 -20643.08 300.02164 300.02164 60385.732 60385.732 -2433.5103 -2433.5103 Loop time of 52.6501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.625 hours/ns, 18.993 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.235 | 52.235 | 52.235 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26122 | 0.26122 | 0.26122 | 0.0 | 0.50 Other | | 0.04102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800266 ave 800266 max 800266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800266 Ave neighs/atom = 200.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.696914389302, Press = -0.622723358599325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -20487.995 -20487.995 -20643.08 -20643.08 300.02164 300.02164 60385.732 60385.732 -2433.5103 -2433.5103 69000 -20493.715 -20493.715 -20645.711 -20645.711 294.0459 294.0459 60308.31 60308.31 2225.2452 2225.2452 Loop time of 52.4959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.582 hours/ns, 19.049 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.887 | 51.887 | 51.887 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37542 | 0.37542 | 0.37542 | 0.0 | 0.72 Other | | 0.08074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800168 ave 800168 max 800168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800168 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.739477591636, Press = 0.524856895336684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -20493.715 -20493.715 -20645.711 -20645.711 294.0459 294.0459 60308.31 60308.31 2225.2452 2225.2452 70000 -20487.978 -20487.978 -20641.468 -20641.468 296.93618 296.93618 60358.245 60358.245 -728.619 -728.619 Loop time of 61.3445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.040 hours/ns, 16.301 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.82 | 60.82 | 60.82 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39223 | 0.39223 | 0.39223 | 0.0 | 0.64 Other | | 0.02065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.759108818756, Press = -1.10661303020935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -20487.978 -20487.978 -20641.468 -20641.468 296.93618 296.93618 60358.245 60358.245 -728.619 -728.619 71000 -20494.36 -20494.36 -20647.727 -20647.727 296.69895 296.69895 60352.524 60352.524 -469.1671 -469.1671 Loop time of 58.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.374 hours/ns, 16.965 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.462 | 58.462 | 58.462 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31983 | 0.31983 | 0.31983 | 0.0 | 0.54 Other | | 0.04089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800190 ave 800190 max 800190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800190 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765102231905, Press = 0.0462790011028006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -20494.36 -20494.36 -20647.727 -20647.727 296.69895 296.69895 60352.524 60352.524 -469.1671 -469.1671 72000 -20494.587 -20494.587 -20645.94 -20645.94 292.80292 292.80292 60323.778 60323.778 1235.8065 1235.8065 Loop time of 59.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.490 hours/ns, 16.845 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.953 | 58.953 | 58.953 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28052 | 0.28052 | 0.28052 | 0.0 | 0.47 Other | | 0.02049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765793544219, Press = -0.22143297470479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -20494.587 -20494.587 -20645.94 -20645.94 292.80292 292.80292 60323.778 60323.778 1235.8065 1235.8065 73000 -20490.581 -20490.581 -20643.936 -20643.936 296.67576 296.67576 60356.873 60356.873 -867.67814 -867.67814 Loop time of 57.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.889 hours/ns, 17.482 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.618 | 56.618 | 56.618 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37966 | 0.37966 | 0.37966 | 0.0 | 0.66 Other | | 0.04088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.74316283099, Press = -0.435378607297181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -20490.581 -20490.581 -20643.936 -20643.936 296.67576 296.67576 60356.873 60356.873 -867.67814 -867.67814 74000 -20496.48 -20496.48 -20646.444 -20646.444 290.1164 290.1164 60334.985 60334.985 711.73692 711.73692 Loop time of 58.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.200 hours/ns, 17.147 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.737 | 57.737 | 57.737 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4292 | 0.4292 | 0.4292 | 0.0 | 0.74 Other | | 0.04063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731928617475, Press = 0.182707009020285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -20496.48 -20496.48 -20646.444 -20646.444 290.1164 290.1164 60334.985 60334.985 711.73692 711.73692 75000 -20493.07 -20493.07 -20644.143 -20644.143 292.26098 292.26098 60347.31 60347.31 58.21796 58.21796 Loop time of 58.9352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.371 hours/ns, 16.968 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.442 | 58.442 | 58.442 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11171 | 0.11171 | 0.11171 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3212 | 0.3212 | 0.3212 | 0.0 | 0.55 Other | | 0.06063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753531046967, Press = -1.01778223920274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -20493.07 -20493.07 -20644.143 -20644.143 292.26098 292.26098 60347.31 60347.31 58.21796 58.21796 76000 -20489.859 -20489.859 -20640.941 -20640.941 292.27868 292.27868 60371.997 60371.997 -1609.6723 -1609.6723 Loop time of 56.4607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.684 hours/ns, 17.711 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.839 | 55.839 | 55.839 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 0.88 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77322041561, Press = 0.123721058198577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -20489.859 -20489.859 -20640.941 -20640.941 292.27868 292.27868 60371.997 60371.997 -1609.6723 -1609.6723 77000 -20495.417 -20495.417 -20644.827 -20644.827 289.04398 289.04398 60321.201 60321.201 1738.0107 1738.0107 Loop time of 50.8561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.434 | 50.434 | 50.434 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091558 | 0.091558 | 0.091558 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 0.59 Other | | 0.0298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800178 ave 800178 max 800178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800178 Ave neighs/atom = 200.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776605074229, Press = -0.256213137913858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -20495.417 -20495.417 -20644.827 -20644.827 289.04398 289.04398 60321.201 60321.201 1738.0107 1738.0107 78000 -20485.334 -20485.334 -20639.775 -20639.775 298.77556 298.77556 60372.997 60372.997 -1699.9322 -1699.9322 Loop time of 54.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.233 hours/ns, 18.235 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.265 | 54.265 | 54.265 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.40077 | 0.40077 | 0.40077 | 0.0 | 0.73 Other | | 0.04084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800228 ave 800228 max 800228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800228 Ave neighs/atom = 200.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802415712078, Press = -0.369831735484189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -20485.334 -20485.334 -20639.775 -20639.775 298.77556 298.77556 60372.997 60372.997 -1699.9322 -1699.9322 79000 -20493.088 -20493.088 -20645.306 -20645.306 294.47687 294.47687 60316.001 60316.001 1873.1528 1873.1528 Loop time of 53.3345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.815 hours/ns, 18.750 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.882 | 52.882 | 52.882 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091742 | 0.091742 | 0.091742 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34031 | 0.34031 | 0.34031 | 0.0 | 0.64 Other | | 0.02076 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816052826258, Press = 0.0777699546663667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -20493.088 -20493.088 -20645.306 -20645.306 294.47687 294.47687 60316.001 60316.001 1873.1528 1873.1528 80000 -20498.001 -20498.001 -20645.57 -20645.57 285.48151 285.48151 60352.762 60352.762 -607.89339 -607.89339 Loop time of 52.3003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.528 hours/ns, 19.120 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.846 | 51.846 | 51.846 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28123 | 0.28123 | 0.28123 | 0.0 | 0.54 Other | | 0.06075 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815140492599, Press = -0.538618053754574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -20498.001 -20498.001 -20645.57 -20645.57 285.48151 285.48151 60352.762 60352.762 -607.89339 -607.89339 81000 -20491.543 -20491.543 -20642.15 -20642.15 291.35917 291.35917 60340.13 60340.13 356.23746 356.23746 Loop time of 51.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.412 hours/ns, 19.275 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.478 | 51.478 | 51.478 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081914 | 0.081914 | 0.081914 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26081 | 0.26081 | 0.26081 | 0.0 | 0.50 Other | | 0.06076 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800148 ave 800148 max 800148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800148 Ave neighs/atom = 200.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.804734549633, Press = -0.272351868846605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -20491.543 -20491.543 -20642.15 -20642.15 291.35917 291.35917 60340.13 60340.13 356.23746 356.23746 82000 -20493.725 -20493.725 -20642.498 -20642.498 287.81092 287.81092 60344.168 60344.168 39.32015 39.32015 Loop time of 59.0278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.397 hours/ns, 16.941 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.554 | 58.554 | 58.554 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30059 | 0.30059 | 0.30059 | 0.0 | 0.51 Other | | 0.06067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78482069287, Press = -0.304102251374103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -20493.725 -20493.725 -20642.498 -20642.498 287.81092 287.81092 60344.168 60344.168 39.32015 39.32015 83000 -20490.681 -20490.681 -20643.015 -20643.015 294.70056 294.70056 60354.228 60354.228 -597.29563 -597.29563 Loop time of 61.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.030 hours/ns, 16.311 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.773 | 60.773 | 60.773 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17237 | 0.17237 | 0.17237 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30102 | 0.30102 | 0.30102 | 0.0 | 0.49 Other | | 0.06079 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800262 ave 800262 max 800262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800262 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.790912093464, Press = -0.214360821123385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -20490.681 -20490.681 -20643.015 -20643.015 294.70056 294.70056 60354.228 60354.228 -597.29563 -597.29563 84000 -20488.946 -20488.946 -20641.297 -20641.297 294.73328 294.73328 60315.778 60315.778 1965.9081 1965.9081 Loop time of 60.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.942 hours/ns, 16.396 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.532 | 60.532 | 60.532 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34623 | 0.34623 | 0.34623 | 0.0 | 0.57 Other | | 0.02062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800262 ave 800262 max 800262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800262 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.790080854976, Press = -0.163513150594357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -20488.946 -20488.946 -20641.297 -20641.297 294.73328 294.73328 60315.778 60315.778 1965.9081 1965.9081 85000 -20493.944 -20493.944 -20644.111 -20644.111 290.50772 290.50772 60373.373 60373.373 -1982.9554 -1982.9554 Loop time of 59.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.766 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.27 | 59.27 | 59.27 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3027 | 0.3027 | 0.3027 | 0.0 | 0.51 Other | | 0.02081 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800250 ave 800250 max 800250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800250 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.796887003235, Press = -0.625403360026566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -20493.944 -20493.944 -20644.111 -20644.111 290.50772 290.50772 60373.373 60373.373 -1982.9554 -1982.9554 86000 -20490.204 -20490.204 -20641.731 -20641.731 293.13896 293.13896 60336.065 60336.065 566.07606 566.07606 Loop time of 54.8464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.235 hours/ns, 18.233 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.441 | 54.441 | 54.441 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072314 | 0.072314 | 0.072314 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31267 | 0.31267 | 0.31267 | 0.0 | 0.57 Other | | 0.02061 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776517266581, Press = 0.254313552696248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -20490.204 -20490.204 -20641.731 -20641.731 293.13896 293.13896 60336.065 60336.065 566.07606 566.07606 87000 -20493.563 -20493.563 -20645.038 -20645.038 293.03921 293.03921 60330.5 60330.5 1041.8823 1041.8823 Loop time of 55.4506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.403 hours/ns, 18.034 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.035 | 55.035 | 55.035 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072136 | 0.072136 | 0.072136 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32261 | 0.32261 | 0.32261 | 0.0 | 0.58 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77891607655, Press = -0.862746841890987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -20493.563 -20493.563 -20645.038 -20645.038 293.03921 293.03921 60330.5 60330.5 1041.8823 1041.8823 88000 -20492.027 -20492.027 -20644.418 -20644.418 294.81033 294.81033 60403.036 60403.036 -3713.9469 -3713.9469 Loop time of 53.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.892 hours/ns, 18.652 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.158 | 53.158 | 53.158 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32172 | 0.32172 | 0.32172 | 0.0 | 0.60 Other | | 0.0208 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785299518092, Press = 0.0939032478611947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -20492.027 -20492.027 -20644.418 -20644.418 294.81033 294.81033 60403.036 60403.036 -3713.9469 -3713.9469 89000 -20493.434 -20493.434 -20645.162 -20645.162 293.52727 293.52727 60323.008 60323.008 1626.0235 1626.0235 Loop time of 54.955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.265 hours/ns, 18.197 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.409 | 54.409 | 54.409 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37271 | 0.37271 | 0.37271 | 0.0 | 0.68 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800180 ave 800180 max 800180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800180 Ave neighs/atom = 200.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.803995671681, Press = -0.216402778879163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -20493.434 -20493.434 -20645.162 -20645.162 293.52727 293.52727 60323.008 60323.008 1626.0235 1626.0235 90000 -20494.131 -20494.131 -20643.719 -20643.719 289.38812 289.38812 60371.258 60371.258 -1716.3692 -1716.3692 Loop time of 50.5153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.032 hours/ns, 19.796 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.021 | 50.021 | 50.021 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11215 | 0.11215 | 0.11215 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36183 | 0.36183 | 0.36183 | 0.0 | 0.72 Other | | 0.02059 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822984857708, Press = -0.378103856722174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -20494.131 -20494.131 -20643.719 -20643.719 289.38812 289.38812 60371.258 60371.258 -1716.3692 -1716.3692 91000 -20491.46 -20491.46 -20643.437 -20643.437 294.01013 294.01013 60334.633 60334.633 766.14666 766.14666 Loop time of 50.919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.144 hours/ns, 19.639 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.526 | 50.526 | 50.526 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07173 | 0.07173 | 0.07173 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30046 | 0.30046 | 0.30046 | 0.0 | 0.59 Other | | 0.02063 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800198 ave 800198 max 800198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800198 Ave neighs/atom = 200.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.826075177288, Press = 0.0230048010664389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -20491.46 -20491.46 -20643.437 -20643.437 294.01013 294.01013 60334.633 60334.633 766.14666 766.14666 92000 -20494.454 -20494.454 -20644.565 -20644.565 290.40003 290.40003 60357.575 60357.575 -820.8156 -820.8156 Loop time of 49.779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.828 hours/ns, 20.089 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.225 | 49.225 | 49.225 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 0.73 Other | | 0.04068 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800262 ave 800262 max 800262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800262 Ave neighs/atom = 200.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.830178872462, Press = -0.476084991695037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -20494.454 -20494.454 -20644.565 -20644.565 290.40003 290.40003 60357.575 60357.575 -820.8156 -820.8156 93000 -20488.515 -20488.515 -20643.706 -20643.706 300.22728 300.22728 60347.901 60347.901 161.02923 161.02923 Loop time of 46.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.027 hours/ns, 21.323 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.522 | 46.522 | 46.522 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072266 | 0.072266 | 0.072266 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.61 Other | | 0.02082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800162 ave 800162 max 800162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800162 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832931005513, Press = 0.453246013736934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -20488.515 -20488.515 -20643.706 -20643.706 300.22728 300.22728 60347.901 60347.901 161.02923 161.02923 94000 -20491.096 -20491.096 -20639.45 -20639.45 287.00055 287.00055 60311.539 60311.539 2267.6717 2267.6717 Loop time of 47.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.326 hours/ns, 20.845 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.527 | 47.527 | 47.527 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072674 | 0.072674 | 0.072674 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33312 | 0.33312 | 0.33312 | 0.0 | 0.69 Other | | 0.04088 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823821954701, Press = -0.472677763417863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -20491.096 -20491.096 -20639.45 -20639.45 287.00055 287.00055 60311.539 60311.539 2267.6717 2267.6717 95000 -20498.144 -20498.144 -20645.459 -20645.459 284.99161 284.99161 60375.298 60375.298 -1983.4862 -1983.4862 Loop time of 49.0785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.633 hours/ns, 20.376 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.686 | 48.686 | 48.686 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071444 | 0.071444 | 0.071444 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.261 | 0.261 | 0.261 | 0.0 | 0.53 Other | | 0.06048 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800300 ave 800300 max 800300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800300 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815464059591, Press = -0.172534957867531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -20498.144 -20498.144 -20645.459 -20645.459 284.99161 284.99161 60375.298 60375.298 -1983.4862 -1983.4862 96000 -20491.072 -20491.072 -20641.557 -20641.557 291.12488 291.12488 60328.96 60328.96 1370.3781 1370.3781 Loop time of 41.4529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.124 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.061 | 41.061 | 41.061 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091758 | 0.091758 | 0.091758 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25884 | 0.25884 | 0.25884 | 0.0 | 0.62 Other | | 0.04088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800152 ave 800152 max 800152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800152 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805141188473, Press = -0.0351635038840603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -20491.072 -20491.072 -20641.557 -20641.557 291.12488 291.12488 60328.96 60328.96 1370.3781 1370.3781 97000 -20493.392 -20493.392 -20645.536 -20645.536 294.33341 294.33341 60354.558 60354.558 -364.85374 -364.85374 Loop time of 45.0237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.507 hours/ns, 22.211 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.69 | 44.69 | 44.69 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.18124 | 0.18124 | 0.18124 | 0.0 | 0.40 Other | | 0.04074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.797365310639, Press = -0.347603476115597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -20493.392 -20493.392 -20645.536 -20645.536 294.33341 294.33341 60354.558 60354.558 -364.85374 -364.85374 98000 -20487.954 -20487.954 -20639.337 -20639.337 292.86086 292.86086 60356.475 60356.475 -435.19356 -435.19356 Loop time of 44.4117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.337 hours/ns, 22.517 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.993 | 43.993 | 43.993 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22139 | 0.22139 | 0.22139 | 0.0 | 0.50 Other | | 0.04485 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800122 ave 800122 max 800122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800122 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.813698523027, Press = -0.119807484749701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -20487.954 -20487.954 -20639.337 -20639.337 292.86086 292.86086 60356.475 60356.475 -435.19356 -435.19356 99000 -20492.111 -20492.111 -20645.771 -20645.771 297.26566 297.26566 60344.4 60344.4 148.85488 148.85488 Loop time of 46.2973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.860 hours/ns, 21.600 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.893 | 45.893 | 45.893 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091771 | 0.091771 | 0.091771 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29128 | 0.29128 | 0.29128 | 0.0 | 0.63 Other | | 0.02083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800184 ave 800184 max 800184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800184 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82663463218, Press = -0.344710049036812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -20492.111 -20492.111 -20645.771 -20645.771 297.26566 297.26566 60344.4 60344.4 148.85488 148.85488 100000 -20489.714 -20489.714 -20643.935 -20643.935 298.35045 298.35045 60375.472 60375.472 -1582.6311 -1582.6311 Loop time of 43.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.952 hours/ns, 23.240 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.615 | 42.615 | 42.615 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091528 | 0.091528 | 0.091528 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26158 | 0.26158 | 0.26158 | 0.0 | 0.61 Other | | 0.06069 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800200 ave 800200 max 800200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800200 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855420059359, Press = -0.143229424589461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -20489.714 -20489.714 -20643.935 -20643.935 298.35045 298.35045 60375.472 60375.472 -1582.6311 -1582.6311 101000 -20489.416 -20489.416 -20642.41 -20642.41 295.97759 295.97759 60299.228 60299.228 3209.2314 3209.2314 Loop time of 43.6338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.121 hours/ns, 22.918 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.261 | 43.261 | 43.261 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071844 | 0.071844 | 0.071844 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28047 | 0.28047 | 0.28047 | 0.0 | 0.64 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800156 ave 800156 max 800156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800156 Ave neighs/atom = 200.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858571401863, Press = -0.111317098203031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -20489.416 -20489.416 -20642.41 -20642.41 295.97759 295.97759 60299.228 60299.228 3209.2314 3209.2314 102000 -20492.132 -20492.132 -20644.209 -20644.209 294.20423 294.20423 60386.938 60386.938 -2649.7401 -2649.7401 Loop time of 44.4505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.347 hours/ns, 22.497 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.118 | 44.118 | 44.118 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091468 | 0.091468 | 0.091468 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1807 | 0.1807 | 0.1807 | 0.0 | 0.41 Other | | 0.06067 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862589130595, Press = -0.584440023283206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -20492.132 -20492.132 -20644.209 -20644.209 294.20423 294.20423 60386.938 60386.938 -2649.7401 -2649.7401 103000 -20492.277 -20492.277 -20644.623 -20644.623 294.7241 294.7241 60334.156 60334.156 740.05373 740.05373 Loop time of 45.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.511 hours/ns, 22.203 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.743 | 44.743 | 44.743 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051472 | 0.051472 | 0.051472 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.50 Other | | 0.02077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851738771928, Press = 0.0823536702576211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -20492.277 -20492.277 -20644.623 -20644.623 294.7241 294.7241 60334.156 60334.156 740.05373 740.05373 104000 -20492.924 -20492.924 -20643.911 -20643.911 292.09507 292.09507 60333.714 60333.714 697.71653 697.71653 Loop time of 42.5416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.817 hours/ns, 23.506 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.228 | 42.228 | 42.228 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07187 | 0.07187 | 0.07187 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20103 | 0.20103 | 0.20103 | 0.0 | 0.47 Other | | 0.04047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868860128584, Press = -0.451277109595283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -20492.924 -20492.924 -20643.911 -20643.911 292.09507 292.09507 60333.714 60333.714 697.71653 697.71653 105000 -20488.312 -20488.312 -20643.02 -20643.02 299.29351 299.29351 60393.185 60393.185 -2799.9581 -2799.9581 Loop time of 43.6391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.122 hours/ns, 22.915 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.245 | 43.245 | 43.245 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071738 | 0.071738 | 0.071738 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27214 | 0.27214 | 0.27214 | 0.0 | 0.62 Other | | 0.05057 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868861374867, Press = -0.120800507908335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -20488.312 -20488.312 -20643.02 -20643.02 299.29351 299.29351 60393.185 60393.185 -2799.9581 -2799.9581 106000 -20492.943 -20492.943 -20644.205 -20644.205 292.62499 292.62499 60285.508 60285.508 4092.762 4092.762 Loop time of 44.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.369 hours/ns, 22.457 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.195 | 44.195 | 44.195 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071754 | 0.071754 | 0.071754 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22145 | 0.22145 | 0.22145 | 0.0 | 0.50 Other | | 0.0407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875004460683, Press = 0.165403703818428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -20492.943 -20492.943 -20644.205 -20644.205 292.62499 292.62499 60285.508 60285.508 4092.762 4092.762 107000 -20490.98 -20490.98 -20641.845 -20641.845 291.85884 291.85884 60364.648 60364.648 -998.6536 -998.6536 Loop time of 47.6048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.224 hours/ns, 21.006 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.211 | 47.211 | 47.211 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091655 | 0.091655 | 0.091655 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26114 | 0.26114 | 0.26114 | 0.0 | 0.55 Other | | 0.04056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.876397092837, Press = -0.694325851298803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -20490.98 -20490.98 -20641.845 -20641.845 291.85884 291.85884 60364.648 60364.648 -998.6536 -998.6536 108000 -20493.786 -20493.786 -20643.494 -20643.494 289.62061 289.62061 60359.049 60359.049 -774.00397 -774.00397 Loop time of 51.0904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.192 hours/ns, 19.573 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.663 | 50.663 | 50.663 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071812 | 0.071812 | 0.071812 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29631 | 0.29631 | 0.29631 | 0.0 | 0.58 Other | | 0.05921 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86931507714, Press = -0.00813626483223793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -20493.786 -20493.786 -20643.494 -20643.494 289.62061 289.62061 60359.049 60359.049 -774.00397 -774.00397 109000 -20487.021 -20487.021 -20642.005 -20642.005 299.82588 299.82588 60329.303 60329.303 1087.2852 1087.2852 Loop time of 59.9474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.652 hours/ns, 16.681 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.533 | 59.533 | 59.533 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091804 | 0.091804 | 0.091804 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26187 | 0.26187 | 0.26187 | 0.0 | 0.44 Other | | 0.06072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.886152067729, Press = -0.259902130785526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -20487.021 -20487.021 -20642.005 -20642.005 299.82588 299.82588 60329.303 60329.303 1087.2852 1087.2852 110000 -20495.761 -20495.761 -20644.327 -20644.327 287.41038 287.41038 60372.101 60372.101 -1938.2641 -1938.2641 Loop time of 61.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.844 | 60.844 | 60.844 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20476 | 0.20476 | 0.20476 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48646 | 0.48646 | 0.48646 | 0.0 | 0.79 Other | | 0.06067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891493975174, Press = -0.26317834918189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -20495.761 -20495.761 -20644.327 -20644.327 287.41038 287.41038 60372.101 60372.101 -1938.2641 -1938.2641 111000 -20490.63 -20490.63 -20644.132 -20644.132 296.95954 296.95954 60300.832 60300.832 3043.2141 3043.2141 Loop time of 61.1279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.980 hours/ns, 16.359 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.632 | 60.632 | 60.632 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30372 | 0.30372 | 0.30372 | 0.0 | 0.50 Other | | 0.04056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800186 ave 800186 max 800186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800186 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892603155816, Press = 0.302104240413607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -20490.63 -20490.63 -20644.132 -20644.132 296.95954 296.95954 60300.832 60300.832 3043.2141 3043.2141 112000 -20491.552 -20491.552 -20642.42 -20642.42 291.86288 291.86288 60356.844 60356.844 -525.8277 -525.8277 Loop time of 61.782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.162 hours/ns, 16.186 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.136 | 61.136 | 61.136 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47488 | 0.47488 | 0.47488 | 0.0 | 0.77 Other | | 0.04033 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800256 ave 800256 max 800256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800256 Ave neighs/atom = 200.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881231319061, Press = -0.649142174901725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -20491.552 -20491.552 -20642.42 -20642.42 291.86288 291.86288 60356.844 60356.844 -525.8277 -525.8277 113000 -20495.152 -20495.152 -20645.36 -20645.36 290.58784 290.58784 60361.589 60361.589 -1132.1556 -1132.1556 Loop time of 60.8934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.915 hours/ns, 16.422 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.34 | 60.34 | 60.34 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17161 | 0.17161 | 0.17161 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36139 | 0.36139 | 0.36139 | 0.0 | 0.59 Other | | 0.02068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800172 ave 800172 max 800172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800172 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889276550331, Press = 0.0437425184367871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -20495.152 -20495.152 -20645.36 -20645.36 290.58784 290.58784 60361.589 60361.589 -1132.1556 -1132.1556 114000 -20490.616 -20490.616 -20641.625 -20641.625 292.13655 292.13655 60319.845 60319.845 1687.2011 1687.2011 Loop time of 61.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.984 hours/ns, 16.356 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.671 | 60.671 | 60.671 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0912 | 0.0912 | 0.0912 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 0.59 Other | | 0.02056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880974965149, Press = -0.251559123664544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -20490.616 -20490.616 -20641.625 -20641.625 292.13655 292.13655 60319.845 60319.845 1687.2011 1687.2011 115000 -20495.516 -20495.516 -20646.794 -20646.794 292.65681 292.65681 60385.532 60385.532 -2511.4865 -2511.4865 Loop time of 58.6994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.178 | 58.178 | 58.178 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36938 | 0.36938 | 0.36938 | 0.0 | 0.63 Other | | 0.04027 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800268 ave 800268 max 800268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800268 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.866572845917, Press = -0.222640018375439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -20495.516 -20495.516 -20646.794 -20646.794 292.65681 292.65681 60385.532 60385.532 -2511.4865 -2511.4865 116000 -20493.517 -20493.517 -20646.121 -20646.121 295.22364 295.22364 60308.833 60308.833 2416.1236 2416.1236 Loop time of 55.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.499 hours/ns, 17.922 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.264 | 55.264 | 55.264 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3609 | 0.3609 | 0.3609 | 0.0 | 0.65 Other | | 0.06045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800134 ave 800134 max 800134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800134 Ave neighs/atom = 200.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.862342902353, Press = 0.120014423095383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -20493.517 -20493.517 -20646.121 -20646.121 295.22364 295.22364 60308.833 60308.833 2416.1236 2416.1236 117000 -20484.352 -20484.352 -20639.656 -20639.656 300.44521 300.44521 60354.357 60354.357 -409.21188 -409.21188 Loop time of 57.5069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.974 hours/ns, 17.389 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.913 | 56.913 | 56.913 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091494 | 0.091494 | 0.091494 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46191 | 0.46191 | 0.46191 | 0.0 | 0.80 Other | | 0.04053 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800220 ave 800220 max 800220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800220 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869286221494, Press = -0.715965418418337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -20484.352 -20484.352 -20639.656 -20639.656 300.44521 300.44521 60354.357 60354.357 -409.21188 -409.21188 118000 -20492.951 -20492.951 -20643.638 -20643.638 291.51418 291.51418 60369.995 60369.995 -1521.6077 -1521.6077 Loop time of 56.359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.655 hours/ns, 17.743 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.856 | 55.856 | 55.856 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28097 | 0.28097 | 0.28097 | 0.0 | 0.50 Other | | 0.06069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800216 ave 800216 max 800216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800216 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881093549268, Press = 0.112960252341405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -20492.951 -20492.951 -20643.638 -20643.638 291.51418 291.51418 60369.995 60369.995 -1521.6077 -1521.6077 119000 -20485.758 -20485.758 -20641.79 -20641.79 301.85552 301.85552 60328.465 60328.465 1426.3375 1426.3375 Loop time of 63.7614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.711 hours/ns, 15.683 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.192 | 63.192 | 63.192 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087991 | 0.087991 | 0.087991 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46105 | 0.46105 | 0.46105 | 0.0 | 0.72 Other | | 0.02031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800190 ave 800190 max 800190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800190 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.898762543819, Press = -0.169326724456184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -20485.758 -20485.758 -20641.79 -20641.79 301.85552 301.85552 60328.465 60328.465 1426.3375 1426.3375 120000 -20491.685 -20491.685 -20643.269 -20643.269 293.25028 293.25028 60376.95 60376.95 -1989.195 -1989.195 Loop time of 66.074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.354 hours/ns, 15.135 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.541 | 65.541 | 65.541 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071224 | 0.071224 | 0.071224 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40066 | 0.40066 | 0.40066 | 0.0 | 0.61 Other | | 0.06068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800234 ave 800234 max 800234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800234 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905177245148, Press = -0.144353799805543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -20491.685 -20491.685 -20643.269 -20643.269 293.25028 293.25028 60376.95 60376.95 -1989.195 -1989.195 121000 -20499.653 -20499.653 -20649.577 -20649.577 290.03788 290.03788 60314.258 60314.258 1931.5331 1931.5331 Loop time of 65.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.279 hours/ns, 15.197 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.28 | 65.28 | 65.28 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13125 | 0.13125 | 0.13125 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37042 | 0.37042 | 0.37042 | 0.0 | 0.56 Other | | 0.02057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800210 ave 800210 max 800210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800210 Ave neighs/atom = 200.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905186394565, Press = 0.0354828523603836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -20499.653 -20499.653 -20649.577 -20649.577 290.03788 290.03788 60314.258 60314.258 1931.5331 1931.5331 122000 -20489.586 -20489.586 -20642.109 -20642.109 295.06567 295.06567 60369.15 60369.15 -1513.9911 -1513.9911 Loop time of 65.9426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.317 hours/ns, 15.165 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.47 | 65.47 | 65.47 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32052 | 0.32052 | 0.32052 | 0.0 | 0.49 Other | | 0.04073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.896929864561, Press = -0.385070978181288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -20489.586 -20489.586 -20642.109 -20642.109 295.06567 295.06567 60369.15 60369.15 -1513.9911 -1513.9911 123000 -20495.137 -20495.137 -20648.093 -20648.093 295.90419 295.90419 60347.702 60347.702 -38.32482 -38.32482 Loop time of 65.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.614 | 64.614 | 64.614 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36128 | 0.36128 | 0.36128 | 0.0 | 0.55 Other | | 0.08069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800200 ave 800200 max 800200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800200 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.898569381399, Press = 0.00617904030533615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -20495.137 -20495.137 -20648.093 -20648.093 295.90419 295.90419 60347.702 60347.702 -38.32482 -38.32482 124000 -20490.704 -20490.704 -20641.024 -20641.024 290.80377 290.80377 60342.707 60342.707 222.22706 222.22706 Loop time of 64.3595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.878 hours/ns, 15.538 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.686 | 63.686 | 63.686 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52133 | 0.52133 | 0.52133 | 0.0 | 0.81 Other | | 0.04091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800166 ave 800166 max 800166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800166 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.892290928477, Press = -0.185232089371526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -20490.704 -20490.704 -20641.024 -20641.024 290.80377 290.80377 60342.707 60342.707 222.22706 222.22706 125000 -20494.529 -20494.529 -20645.259 -20645.259 291.59822 291.59822 60352.759 60352.759 -380.19088 -380.19088 Loop time of 63.9993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.778 hours/ns, 15.625 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.508 | 63.508 | 63.508 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33966 | 0.33966 | 0.33966 | 0.0 | 0.53 Other | | 0.04039 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800278 ave 800278 max 800278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800278 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904917542518, Press = -0.164807981279871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -20494.529 -20494.529 -20645.259 -20645.259 291.59822 291.59822 60352.759 60352.759 -380.19088 -380.19088 126000 -20488.303 -20488.303 -20642.868 -20642.868 299.01663 299.01663 60355.452 60355.452 -498.41355 -498.41355 Loop time of 66.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.559 hours/ns, 14.967 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.239 | 66.239 | 66.239 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091304 | 0.091304 | 0.091304 | 0.0 | 0.14 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.42151 | 0.42151 | 0.42151 | 0.0 | 0.63 Other | | 0.06072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800250 ave 800250 max 800250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800250 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903253556972, Press = -0.139880764335085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -20488.303 -20488.303 -20642.868 -20642.868 299.01663 299.01663 60355.452 60355.452 -498.41355 -498.41355 127000 -20494.798 -20494.798 -20644.758 -20644.758 290.10842 290.10842 60322.419 60322.419 1556.0734 1556.0734 Loop time of 64.636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.954 hours/ns, 15.471 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.03 | 64.03 | 64.03 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17545 | 0.17545 | 0.17545 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37026 | 0.37026 | 0.37026 | 0.0 | 0.57 Other | | 0.06062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.911017931263, Press = -0.115798079723146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -20494.798 -20494.798 -20644.758 -20644.758 290.10842 290.10842 60322.419 60322.419 1556.0734 1556.0734 128000 -20489.212 -20489.212 -20641.273 -20641.273 294.17282 294.17282 60377.253 60377.253 -2007.63 -2007.63 Loop time of 62.7035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.163 | 62.163 | 62.163 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090753 | 0.090753 | 0.090753 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42963 | 0.42963 | 0.42963 | 0.0 | 0.69 Other | | 0.02029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918965386109, Press = -0.268417992319955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -20489.212 -20489.212 -20641.273 -20641.273 294.17282 294.17282 60377.253 60377.253 -2007.63 -2007.63 129000 -20494.318 -20494.318 -20644.849 -20644.849 291.21308 291.21308 60311.031 60311.031 2207.3849 2207.3849 Loop time of 60.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.870 hours/ns, 16.466 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.199 | 60.199 | 60.199 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3211 | 0.3211 | 0.3211 | 0.0 | 0.53 Other | | 0.0604 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929550323273, Press = 0.205634516713918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -20494.318 -20494.318 -20644.849 -20644.849 291.21308 291.21308 60311.031 60311.031 2207.3849 2207.3849 130000 -20486.498 -20486.498 -20641.69 -20641.69 300.23112 300.23112 60352.111 60352.111 -313.29904 -313.29904 Loop time of 59.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.446 hours/ns, 16.890 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.683 | 58.683 | 58.683 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35056 | 0.35056 | 0.35056 | 0.0 | 0.59 Other | | 0.06071 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800268 ave 800268 max 800268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800268 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941839277421, Press = -0.482309595583081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -20486.498 -20486.498 -20641.69 -20641.69 300.23112 300.23112 60352.111 60352.111 -313.29904 -313.29904 131000 -20493.246 -20493.246 -20643.127 -20643.127 289.95641 289.95641 60351.262 60351.262 -425.71214 -425.71214 Loop time of 60.076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.688 hours/ns, 16.646 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.515 | 59.515 | 59.515 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070139 | 0.070139 | 0.070139 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43034 | 0.43034 | 0.43034 | 0.0 | 0.72 Other | | 0.06054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800226 ave 800226 max 800226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800226 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 60346.5042307731 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0